K122 0 B TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 3 0.00000 0.13781 0.03821 0.13781 0.00000 0.03821 0.13781 0.13781 0.00000 -3.62828 3.62828 3.62828 3.62828 -3.62828 3.62828 13.08636 13.08636 -13.08636 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.6411 E(BOTTOM)= -3.678 E(TOP)= -3.605 1 2 131 LOCAL ORBITAL :E2_0001: E( 2)= 0.1759 E(BOTTOM)= -0.061 E(TOP)= 0.413 0 1 125 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.460437E+00 0.185598E+00 0.127998E+00 0.331832E+00 0.225879E-01 3 3 3 1 0.559235E+00 0.583678E-01 -0.947453E-01 -0.325586E+00 0.148344E-01 2 2 2 2 0.159570E+00 -0.137476E+00 -0.639859E+00 -0.555277E+00 0.838803E+00 0 0 0 3 0.745055E+00 0.720527E+00 -0.614986E-01 -0.296426E+00 0.471837E-02 0 0 0 4 0.859423E+00 0.126293E+01 -0.413060E-01 -0.266115E+00 0.168534E-02 0 0 0 5 0.950817E+00 0.183805E+01 -0.312695E-01 -0.246113E+00 0.823355E-03 0 0 0 6 0.103096E+01 0.245482E+01 -0.249959E-01 -0.230745E+00 0.462564E-03 0 0 0 7 0.110380E+01 0.311366E+01 -0.206658E-01 -0.218216E+00 0.283188E-03 0 0 0 8 0.117130E+01 0.381332E+01 -0.174960E-01 -0.207659E+00 0.184169E-03 0 0 0 9 0.123462E+01 0.455221E+01 -0.150803E-01 -0.198567E+00 0.125374E-03 0 0 0 10 0.129450E+01 0.532873E+01 -0.131835E-01 -0.190611E+00 0.884923E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.462682E-01 0.698452E-01 0.599565E-01 -0.463938E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87967 3.16437 0.00000 LO COEFFICIENT: l,A,B,C 1 0.81196 4.79258 0.00000 LO COEFFICIENT: l,A,B,C 1 0.08205 0.00000 0.99172 LO COEFFICIENT: l,A,B,C 2 0.97489 0.24312 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 52 :E2_0002: E( 2)= -2.1878 E(BOTTOM)= -2.249 E(TOP)= -2.126 0 1 146 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8200 E(BOTTOM)= -1.308 E(TOP)= -200.000 3 -1 167 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.501419E+00 0.190880E+00 0.155471E+00 0.388773E+00 0.246435E-01 3 3 3 1 0.518681E+00 -0.252679E+00 -0.138704E+00 -0.365505E+00 0.192928E-01 2 2 2 2 0.728907E-01 -0.951551E-01 -0.118058E+01 -0.154140E+01 0.166154E+01 0 0 0 3 0.868587E+00 0.878115E+00 -0.623222E-01 -0.321607E+00 0.348474E-02 0 0 0 4 0.101607E+01 0.163296E+01 -0.404000E-01 -0.285987E+00 0.114434E-02 0 0 0 5 0.112994E+01 0.242221E+01 -0.301706E-01 -0.263451E+00 0.541330E-03 0 0 0 6 0.122840E+01 0.326388E+01 -0.239405E-01 -0.246445E+00 0.298771E-03 0 0 0 7 0.131722E+01 0.416022E+01 -0.197034E-01 -0.232729E+00 0.180886E-03 0 0 0 8 0.139913E+01 0.511034E+01 -0.166309E-01 -0.221253E+00 0.116759E-03 0 0 0 9 0.147571E+01 0.611250E+01 -0.143044E-01 -0.211419E+00 0.790643E-04 0 0 0 10 0.154800E+01 0.716478E+01 -0.124861E-01 -0.202844E+00 0.555912E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.303143E+00 0.607037E+00 0.979905E+00 0.312896E-01 0 3 0 2 -0.722190E+00 -0.382618E+00 0.172701E+00 0.125320E+01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.89217 2.87740 0.00000 LO COEFFICIENT: l,A,B,C 0 1.42237 0.00000 -2.35270 LO COEFFICIENT: l,A,B,C 1 0.88743 3.31854 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99685 0.06155 0.00000 LO COEFFICIENT: l,A,B,C 2 0.97821 0.00000 0.09873 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 2 = 66 :E0_0003: E( 0)= -1.8667 E(BOTTOM)= -2.078 E(TOP)= -1.656 2 3 141 APW+lo :E0_0003: E( 0)= 0.3000 LOCAL ORBITAL :E1_0003: E( 1)= -0.6528 E(BOTTOM)= -1.000 E(TOP)= -0.305 1 2 141 APW+lo :E1_0003: E( 1)= 0.3000 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.119757E+00 -0.144607E+00 -0.552611E+00 -0.668726E+00 0.570324E+00 2 2 2 1 -0.162531E+00 0.179780E+00 0.443249E+00 0.494187E+00 0.394407E+00 1 1 1 2 0.452386E+00 0.987319E-01 -0.200027E+00 -0.397349E+00 0.917774E-01 0 0 0 3 0.693947E+00 0.664371E+00 -0.633963E-01 -0.291260E+00 0.579888E-02 0 0 0 4 0.800805E+00 0.114760E+01 -0.424393E-01 -0.260613E+00 0.207256E-02 0 0 0 5 0.885889E+00 0.165808E+01 -0.320319E-01 -0.240554E+00 0.100535E-02 0 0 0 6 0.960279E+00 0.220436E+01 -0.255694E-01 -0.225301E+00 0.562473E-03 0 0 0 7 0.102780E+01 0.278726E+01 -0.211270E-01 -0.212949E+00 0.343587E-03 0 0 0 8 0.109034E+01 0.340595E+01 -0.178826E-01 -0.202583E+00 0.223191E-03 0 0 0 9 0.114898E+01 0.405913E+01 -0.154133E-01 -0.193680E+00 0.151854E-03 0 0 0 10 0.120445E+01 0.474546E+01 -0.134758E-01 -0.185902E+00 0.107161E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.524990E+00 -0.283257E+00 0.316840E+00 0.707423E+00 0 3 0 1 0.265174E+00 0.450851E+00 0.793357E+00 0.381469E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.98687 0.21387 0.00000 LO COEFFICIENT: l,A,B,C 0 0.91417 0.00000 0.20853 LO COEFFICIENT: l,A,B,C 1 0.97450 0.35733 0.00000 LO COEFFICIENT: l,A,B,C 1 0.65258 0.00000 0.39998 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 3 = 36 CPTIME ATPAR = 0.0 R-MT= 2.3800000 2.1100000 2.5000000 FRACTIONAL VOLUME WITHIN MT= 0.0819483 0.0571027 0.0949794 ONE/UNIT CELL VOLUME= 0.145117799E-02 LATTICE CONSTANTS ARE: 7.25655 7.25655 26.17272 alloc Warp 1.0 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.02806 K= 0 0 -2 IND= 2 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.04890 2. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.04890 K= 0 -1 -1 IND= 8 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.01171 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.01171 3. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.01171 4. WAVE= 1 0 -1 TAUP= 1.00000 WARPING= 0.01171 5. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.01171 6. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.01171 7. WAVE= -1 0 1 TAUP= 1.00000 WARPING= 0.01171 8. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.01171 K= 0 0 -4 IND= 2 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00326 2. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00326 K= 0 -1 -3 IND= 8 1. WAVE= 0 -1 -3 TAUP= 1.00000 WARPING= -0.02039 2. WAVE= 0 1 -3 TAUP= 1.00000 WARPING= -0.02039 3. WAVE= -1 0 -3 TAUP= 1.00000 WARPING= -0.02039 4. WAVE= 1 0 -3 TAUP= 1.00000 WARPING= -0.02039 5. WAVE= 0 -1 3 TAUP= 1.00000 WARPING= -0.02039 6. WAVE= 0 1 3 TAUP= 1.00000 WARPING= -0.02039 7. WAVE= -1 0 3 TAUP= 1.00000 WARPING= -0.02039 8. WAVE= 1 0 3 TAUP= 1.00000 WARPING= -0.02039 K= 1 -1 0 IND= 4 1. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00822 2. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00822 3. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00822 4. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00822 K= 1 -1 -2 IND= 8 1. WAVE= 1 -1 -2 TAUP= 1.00000 WARPING= -0.00373 2. WAVE= -1 1 -2 TAUP= 1.00000 WARPING= -0.00373 3. WAVE= -1 -1 -2 TAUP= 1.00000 WARPING= -0.00373 4. WAVE= 1 1 -2 TAUP= 1.00000 WARPING= -0.00373 5. WAVE= -1 -1 2 TAUP= 1.00000 WARPING= -0.00373 6. WAVE= 1 1 2 TAUP= 1.00000 WARPING= -0.00373 7. WAVE= -1 1 2 TAUP= 1.00000 WARPING= -0.00373 8. WAVE= 1 -1 2 TAUP= 1.00000 WARPING= -0.00373 K= 0 0 -6 IND= 2 1. WAVE= 0 0 -6 TAUP= 1.00000 WARPING= 0.00614 2. WAVE= 0 0 6 TAUP= 1.00000 WARPING= 0.00614 Matrix size 713 allocate HS 3.9 MB allocate Z 3.9 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 713 2 allocate phsc 0.0 MB dimensions 713 cputime hamilt nach barrier 0.130000000000000 walltime hamilt nach barrier 0.137649059295654 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3020.56 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1726.03 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 792.28 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.82 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.6, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 713 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.6401953 -3.6401953 -3.6334176 -3.6334176 -3.6279503 -3.6264596 -2.1735102 -2.1733599 -2.1729621 -2.1729621 -2.1728937 -2.1728937 -2.1723448 -2.1723166 -2.1718390 -2.1717774 -1.8277834 -0.6217625 -0.6100057 -0.6100057 -0.4977821 -0.3871270 0.0138118 0.0575480 0.0907974 0.0907974 0.1032854 0.1875327 0.1875327 0.2278458 0.2507277 0.2596347 0.3045684 0.3357937 0.3357937 0.5063285 0.5571395 0.5571395 0.6214870 0.6780445 0.7196025 0.7767828 0.7860607 0.8964821 0.8964821 0.9782691 1.0165235 1.1124547 1.1124547 1.1410204 1.1766160 1.1766160 1.2379830 1.2586947 1.3678214 1.3678214 1.3715280 1.3807169 1.4343568 1.6628031 1.6969453 1.7314372 1.7445733 1.7445733 1.8019284 1.8019284 1.8131194 1.8489488 1.9446424 1.9446424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 709 2 allocate phsc 0.0 MB dimensions 709 cputime hamilt nach barrier 1.39000000000000 walltime hamilt nach barrier 0.234042167663574 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.01 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1875.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 742.50 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.85 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.04762 0.04762 0.00000 2 MATRIX SIZE 709 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6402146 -3.6400303 -3.6335841 -3.6334029 -3.6279303 -3.6264785 -2.1734739 -2.1733595 -2.1729832 -2.1729739 -2.1729077 -2.1729015 -2.1723681 -2.1723330 -2.1717788 -2.1717499 -1.8277197 -0.6214257 -0.6107702 -0.6103822 -0.4951334 -0.3869353 0.0164501 0.0593626 0.0871849 0.0920554 0.1059534 0.1838766 0.1865428 0.2274245 0.2509938 0.2581276 0.2926361 0.3299312 0.3420061 0.5055373 0.5361734 0.5415506 0.6466926 0.6951579 0.7302686 0.7893860 0.7895441 0.8916314 0.9020928 0.9801060 1.0099941 1.0783762 1.1004607 1.1145332 1.1793041 1.1851672 1.2544064 1.2589776 1.3705943 1.3746379 1.3838355 1.3911933 1.4722400 1.6210901 1.7127286 1.7177284 1.7459203 1.7612280 1.7827565 1.8130268 1.8287587 1.8475251 1.8989206 1.9438130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.70000000000000 walltime hamilt nach barrier 0.247810840606689 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1946.68 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 741.59 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.90 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.09524 0.09524 0.00000 3 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6402688 -3.6395460 -3.6340693 -3.6333601 -3.6278804 -3.6265249 -2.1734238 -2.1733381 -2.1729820 -2.1729687 -2.1729249 -2.1729034 -2.1723851 -2.1723101 -2.1717775 -2.1717338 -1.8275346 -0.6204713 -0.6128313 -0.6114794 -0.4874796 -0.3863321 0.0238433 0.0647639 0.0793500 0.0958290 0.1116161 0.1721185 0.1836823 0.2262331 0.2514016 0.2538323 0.2711902 0.3143827 0.3494760 0.5026548 0.5041480 0.5090138 0.6896877 0.7314326 0.7607416 0.7991457 0.8251271 0.8790312 0.9159439 0.9828894 0.9868168 1.0179892 1.0519686 1.1206308 1.1501780 1.1864657 1.2625700 1.2717001 1.3939851 1.4120520 1.4187989 1.4316836 1.5200748 1.5752461 1.6790594 1.6933662 1.7499543 1.7602665 1.7642804 1.8287806 1.8445974 1.8511801 1.9327095 1.9418118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 706 2 allocate phsc 0.0 MB dimensions 706 cputime hamilt nach barrier 1.75000000000000 walltime hamilt nach barrier 0.247475147247314 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.98 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 670.28 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.90 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.14286 0.14286 0.00000 4 MATRIX SIZE 706 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6403529 -3.6387868 -3.6348361 -3.6332952 -3.6278021 -3.6265953 -2.1734364 -2.1733199 -2.1729932 -2.1729784 -2.1729431 -2.1729016 -2.1724178 -2.1723734 -2.1717739 -2.1717430 -1.8272457 -0.6190411 -0.6156415 -0.6131944 -0.4755689 -0.3852424 0.0336388 0.0709785 0.0737834 0.1019344 0.1190839 0.1515161 0.1792994 0.2236458 0.2473359 0.2508699 0.2520371 0.2933584 0.3533881 0.4728931 0.4763091 0.4968222 0.7295539 0.7709814 0.8073545 0.8136323 0.8560662 0.8842314 0.9138000 0.9287854 0.9810215 1.0018228 1.0205856 1.1242686 1.1308624 1.1953642 1.2520376 1.2616274 1.4228275 1.4717590 1.4798138 1.4968745 1.5290594 1.5561244 1.6088637 1.6774969 1.6966879 1.7574155 1.7966815 1.8318902 1.8561871 1.9066208 1.9398869 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.69000000000000 walltime hamilt nach barrier 0.245785951614380 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.87 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.78 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 795.28 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.04 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.19048 0.19048 0.00000 5 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6404611 -3.6378242 -3.6358143 -3.6332121 -3.6277018 -3.6266861 -2.1734201 -2.1732928 -2.1730007 -2.1729719 -2.1729097 -2.1729033 -2.1724391 -2.1723990 -2.1717433 -2.1717335 -1.8268802 -0.6186161 -0.6173424 -0.6153695 -0.4604012 -0.3835897 0.0376060 0.0704871 0.0864243 0.1100364 0.1241092 0.1283625 0.1740024 0.2167528 0.2396402 0.2412046 0.2479357 0.2704997 0.3545233 0.4373785 0.4547405 0.4869958 0.7546461 0.8062309 0.8274896 0.8386902 0.8615651 0.8638168 0.8714679 0.9480044 1.0014972 1.0174198 1.0291967 1.1183281 1.1457897 1.2018443 1.2145122 1.2530962 1.4577836 1.4644600 1.5369353 1.5431852 1.5481795 1.5909033 1.6090858 1.6279081 1.6809945 1.7695250 1.7980659 1.8151569 1.8784575 1.9393622 1.9907407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 688 2 allocate phsc 0.0 MB dimensions 688 cputime hamilt nach barrier 1.62000000000000 walltime hamilt nach barrier 0.234651803970337 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.65 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.18 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.23810 0.23810 0.00000 6 MATRIX SIZE 688 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6405818 -3.6369188 -3.6367424 -3.6331173 -3.6275883 -3.6267903 -2.1733572 -2.1732515 -2.1730246 -2.1729881 -2.1728951 -2.1728761 -2.1724341 -2.1723859 -2.1717312 -2.1716883 -1.8264718 -0.6213132 -0.6178076 -0.6156003 -0.4431446 -0.3813588 0.0301353 0.0834772 0.0941132 0.1026597 0.1196116 0.1395117 0.1685813 0.2053913 0.2319394 0.2383427 0.2414157 0.2481254 0.3540685 0.4037434 0.4384744 0.4713077 0.7519845 0.8077795 0.8186974 0.8198783 0.8341004 0.8415962 0.9324515 1.0184148 1.0355814 1.0489512 1.0703386 1.1222056 1.1680547 1.1758474 1.2022753 1.2391484 1.3894798 1.4977733 1.5544870 1.5780860 1.5784608 1.6072078 1.6582487 1.6720410 1.7084598 1.7830109 1.7855242 1.7888271 1.8988711 1.9413860 1.9471178 1.9940696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.41000000000000 walltime hamilt nach barrier 0.198534011840820 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.28571 0.00000 7 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6407063 -3.6380525 -3.6356411 -3.6330225 -3.6274745 -3.6268972 -2.1733324 -2.1732365 -2.1730522 -2.1730478 -2.1728983 -2.1728843 -2.1724517 -2.1723933 -2.1717318 -2.1716798 -1.8260575 -0.6234785 -0.6202888 -0.6140111 -0.4251533 -0.3786576 0.0198400 0.0653037 0.1010309 0.1221111 0.1298365 0.1525110 0.1642317 0.1934269 0.2256669 0.2275968 0.2311677 0.2385447 0.3528559 0.3723979 0.4240737 0.4474762 0.7215199 0.7747542 0.7846977 0.8029373 0.8554398 0.8605074 0.9955220 1.0580119 1.0811855 1.0969169 1.1192923 1.1330598 1.1625403 1.1995428 1.2060723 1.2174890 1.3335045 1.5126182 1.5448076 1.5890781 1.6011978 1.6712982 1.7002344 1.7374101 1.7556315 1.7583271 1.7758264 1.8196664 1.8917125 1.9273889 1.9322684 1.9474202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 686 2 allocate phsc 0.0 MB dimensions 686 cputime hamilt nach barrier 1.57000000000000 walltime hamilt nach barrier 0.235049009323120 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.99 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 729.56 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.77 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.00000 8 MATRIX SIZE 686 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6408243 -3.6391145 -3.6346158 -3.6329326 -3.6273677 -3.6269940 -2.1732191 -2.1732130 -2.1730522 -2.1730463 -2.1729031 -2.1728684 -2.1724592 -2.1724070 -2.1717231 -2.1715786 -1.8256739 -0.6250271 -0.6225934 -0.6127058 -0.4079694 -0.3757363 0.0111710 0.0401737 0.1182185 0.1394970 0.1418709 0.1646219 0.1669918 0.1827326 0.2097651 0.2182985 0.2225273 0.2396457 0.3435161 0.3514447 0.4070993 0.4148139 0.6918517 0.7557991 0.7675251 0.7887970 0.8726829 0.8777732 1.0080950 1.0888795 1.1153434 1.1221243 1.1462793 1.1709734 1.1914824 1.1990067 1.2223350 1.2704339 1.3104322 1.4763143 1.5920370 1.5977613 1.6386629 1.6735273 1.7139900 1.7197953 1.7680447 1.8337551 1.8381506 1.8396629 1.8528220 1.8602008 1.9080208 1.9599247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.238447904586792 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.99 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.99 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.38095 0.00000 9 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6409222 -3.6400082 -3.6337583 -3.6328596 -3.6272782 -3.6270790 -2.1732208 -2.1731812 -2.1731071 -2.1730791 -2.1729145 -2.1728876 -2.1724895 -2.1724652 -2.1717150 -2.1716035 -1.8253542 -0.6260080 -0.6245219 -0.6117472 -0.3932292 -0.3729761 0.0054702 0.0202702 0.1334154 0.1470662 0.1497276 0.1740714 0.1809382 0.1819721 0.1957881 0.2052650 0.2241560 0.2408638 0.3172803 0.3501550 0.3754410 0.3861345 0.6760821 0.7468227 0.7652911 0.7779210 0.8833069 0.8872032 0.9756869 1.1112685 1.1374095 1.1374734 1.1443728 1.1705554 1.2139958 1.2655387 1.2856211 1.3198707 1.3543153 1.4551011 1.5798035 1.6362553 1.6425085 1.6719079 1.7223352 1.7282807 1.7424788 1.7815765 1.7831657 1.8856113 1.8917986 1.9081731 1.9207633 1.9647266 1.9932220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 3.5 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 682 2 allocate phsc 0.0 MB dimensions 682 cputime hamilt nach barrier 1.57000000000000 walltime hamilt nach barrier 0.234269142150879 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1865.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.27 Mflops Seclr4(Backtransform (CPU)) : 0.010 802.34 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.42857 0.00000 10 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6409915 -3.6406524 -3.6331382 -3.6328064 -3.6272131 -3.6271382 -2.1731893 -2.1731683 -2.1730910 -2.1730874 -2.1728851 -2.1728780 -2.1724572 -2.1724491 -2.1716955 -2.1715797 -1.8251251 -0.6265428 -0.6259060 -0.6111330 -0.3824446 -0.3708084 0.0026642 0.0065502 0.1467245 0.1505350 0.1516309 0.1680149 0.1830513 0.1834716 0.2024185 0.2143403 0.2311361 0.2418456 0.2943342 0.3329527 0.3492046 0.3653115 0.6703499 0.7492498 0.7705748 0.7725729 0.8721401 0.8986397 0.9420674 1.1108102 1.1231194 1.1566925 1.1648406 1.1718765 1.2292998 1.3416414 1.3472547 1.3604101 1.4451283 1.4539706 1.5581612 1.6348518 1.6361647 1.6498980 1.6523944 1.6880385 1.7635392 1.7829346 1.7917797 1.8842156 1.8864351 1.9169619 1.9640709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 684 2 allocate phsc 0.0 MB dimensions 684 cputime hamilt nach barrier 1.56000000000000 walltime hamilt nach barrier 0.234468936920166 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 72 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.78 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.43 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.66 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.07 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.47619 0.00000 11 MATRIX SIZE 684 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6410295 -3.6409888 -3.6328179 -3.6327785 -3.6271786 -3.6271707 -2.1731803 -2.1731701 -2.1731191 -2.1731098 -2.1728773 -2.1728552 -2.1724966 -2.1724870 -2.1716778 -2.1715977 -1.8250057 -0.6267693 -0.6266290 -0.6108376 -0.3767555 -0.3696137 -0.0004419 0.0017598 0.1509362 0.1535296 0.1590834 0.1648779 0.1715712 0.1776441 0.2089103 0.2404064 0.2423858 0.2504031 0.2774291 0.2906001 0.3487003 0.3518969 0.6685473 0.7580327 0.7668630 0.7809403 0.8556030 0.9052388 0.9203610 1.1139507 1.1158856 1.1624037 1.1637202 1.1886479 1.2312075 1.3651828 1.3920781 1.4306213 1.4919617 1.5337263 1.5495269 1.5705032 1.5727714 1.6228950 1.6330523 1.6346633 1.7695602 1.7770746 1.8780155 1.8866281 1.9098474 1.9347751 1.9622227 1.9796848 1.9863606 1.9902785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 715 allocate HS 3.9 MB allocate Z 3.9 MB allocate spanel 0.7 MB dimensions 715 128 allocate hpanel 0.7 MB dimensions 715 128 allocate spanelus 0.7 MB dimensions 715 128 allocate slen 0.7 MB dimensions 715 128 allocate x2 0.7 MB dimensions 715 128 allocate legendre 9.1 MB dimensions 715 13 128 allocate al,bl (row) 0.2 MB dimensions 715 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 715 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 715 2 allocate phsc 0.0 MB dimensions 715 cputime hamilt nach barrier 1.31000000000000 walltime hamilt nach barrier 0.175868988037109 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4061.40 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1923.82 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 749.80 Mflops Seclr4(Backtransform (CPU)) : 0.010 894.64 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.04762 0.00000 0.04762 12 MATRIX SIZE 715 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401610 -3.6401590 -3.6334561 -3.6334538 -3.6279398 -3.6264706 -2.1734882 -2.1733551 -2.1730018 -2.1729940 -2.1729109 -2.1729062 -2.1723757 -2.1723515 -2.1718186 -2.1717556 -1.8277516 -0.6216150 -0.6106278 -0.6099598 -0.4963674 -0.3871245 0.0152300 0.0584195 0.0898107 0.0903664 0.1048169 0.1861786 0.1865958 0.2276122 0.2510346 0.2588775 0.2983525 0.3292018 0.3428285 0.5047917 0.5389684 0.5566176 0.6341937 0.6878599 0.7239415 0.7837351 0.7886806 0.8950103 0.8984943 0.9785886 1.0136431 1.0970035 1.1045308 1.1192956 1.1731985 1.1937576 1.2437386 1.2629709 1.3591245 1.3764738 1.3804767 1.3853811 1.4569378 1.6349982 1.7046901 1.7228023 1.7446996 1.7649831 1.7926442 1.7978794 1.8105071 1.8623354 1.9193006 1.9326801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 708 2 allocate phsc 0.0 MB dimensions 708 cputime hamilt nach barrier 1.69000000000000 walltime hamilt nach barrier 0.249247074127197 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.28 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1971.64 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 788.66 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.61 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.09524 0.04762 0.04762 13 MATRIX SIZE 708 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401956 -3.6398303 -3.6337846 -3.6334259 -3.6279050 -3.6265018 -2.1734492 -2.1733387 -2.1729851 -2.1729798 -2.1729154 -2.1728957 -2.1723820 -2.1723341 -2.1717851 -2.1717413 -1.8276270 -0.6209595 -0.6124100 -0.6103603 -0.4911786 -0.3867550 0.0203551 0.0619806 0.0837445 0.0927119 0.1094090 0.1787497 0.1845165 0.2267137 0.2514348 0.2559201 0.2813344 0.3155833 0.3529504 0.5010560 0.5078122 0.5390421 0.6652436 0.7179162 0.7414055 0.7953486 0.8110324 0.8865782 0.9085499 0.9808813 1.0000273 1.0472753 1.0738394 1.1070043 1.1599402 1.1903995 1.2551737 1.2823180 1.3689806 1.3982629 1.4034670 1.4090565 1.5068954 1.5877428 1.6971972 1.7209469 1.7379465 1.7551612 1.7808513 1.8131318 1.8373014 1.8644666 1.8927699 1.9304256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.55000000000000 walltime hamilt nach barrier 0.246226072311401 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.36 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.22 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 765.91 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.90 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.14286 0.09524 0.04762 14 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402647 -3.6392014 -3.6344179 -3.6333718 -3.6278397 -3.6265610 -2.1734498 -2.1733294 -2.1729884 -2.1729575 -2.1729353 -2.1728832 -2.1723694 -2.1723675 -2.1717696 -2.1717449 -1.8273897 -0.6197508 -0.6150513 -0.6116026 -0.4813403 -0.3859619 0.0293884 0.0690160 0.0751493 0.0976941 0.1160752 0.1624741 0.1808637 0.2249203 0.2502758 0.2516064 0.2603829 0.2985788 0.3580390 0.4728740 0.4989601 0.5079888 0.7071860 0.7549204 0.7767563 0.8089507 0.8541265 0.8757709 0.9205137 0.9586774 0.9903337 0.9933526 1.0330641 1.1152994 1.1324793 1.1919041 1.2591607 1.2782996 1.4019304 1.4448880 1.4458559 1.4648581 1.5374105 1.5585029 1.6395702 1.6785956 1.7292535 1.7615470 1.7903339 1.8231897 1.8414085 1.8794777 1.9309506 1.9869762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.37000000000000 walltime hamilt nach barrier 0.232542037963867 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.43 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.36 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.11 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.19048 0.14286 0.04762 15 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403620 -3.6383302 -3.6352997 -3.6332969 -3.6277496 -3.6266435 -2.1734227 -2.1733000 -2.1730073 -2.1729591 -2.1729575 -2.1728858 -2.1724382 -2.1723908 -2.1717679 -2.1717344 -1.8270622 -0.6182022 -0.6180218 -0.6134641 -0.4677388 -0.3846647 0.0376374 0.0690328 0.0799177 0.1048826 0.1244650 0.1380148 0.1759845 0.2205332 0.2431028 0.2447632 0.2499136 0.2786473 0.3592121 0.4437260 0.4764648 0.4919078 0.7429439 0.7880715 0.8219574 0.8302681 0.8494768 0.8893075 0.9040633 0.9242020 0.9848300 1.0022182 1.0206046 1.1218869 1.1292351 1.1992688 1.2389456 1.2611024 1.4341945 1.4928136 1.5023055 1.5237571 1.5347835 1.5573220 1.6079355 1.6584065 1.6735922 1.7730756 1.7987649 1.8252913 1.8675434 1.9337763 1.9605999 1.9900361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.1 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.25000000000000 walltime hamilt nach barrier 0.224735975265503 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.23810 0.19048 0.04762 16 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404776 -3.6372965 -3.6363529 -3.6332077 -3.6276422 -3.6267413 -2.1733707 -2.1732679 -2.1730177 -2.1729822 -2.1729102 -2.1728885 -2.1724542 -2.1723968 -2.1717391 -2.1717105 -1.8266750 -0.6209455 -0.6164316 -0.6157285 -0.4514560 -0.3828119 0.0349647 0.0762119 0.0936094 0.1094296 0.1138880 0.1346021 0.1705755 0.2108460 0.2352416 0.2380341 0.2451802 0.2580859 0.3582238 0.4153665 0.4520866 0.4793175 0.7580840 0.8088862 0.8309004 0.8332469 0.8379804 0.8526466 0.8922994 0.9896746 1.0129763 1.0244365 1.0473593 1.1283564 1.1464661 1.1997569 1.2050151 1.2472975 1.4267646 1.4690923 1.5381942 1.5740237 1.5851704 1.5971559 1.6229224 1.6330693 1.6865908 1.7854887 1.7905690 1.8165107 1.8873666 1.9363213 1.9623932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.52000000000000 walltime hamilt nach barrier 0.222937107086182 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.71 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.30 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.23810 0.04762 17 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406033 -3.6374843 -3.6361926 -3.6331132 -3.6275280 -3.6268485 -2.1733548 -2.1732472 -2.1730601 -2.1730251 -2.1729012 -2.1728959 -2.1724502 -2.1724368 -2.1717337 -2.1717118 -1.8262637 -0.6233791 -0.6181779 -0.6147606 -0.4337482 -0.3804427 0.0251469 0.0785863 0.0924977 0.1125915 0.1240777 0.1464450 0.1655440 0.1986259 0.2280926 0.2330967 0.2368544 0.2417684 0.3562453 0.3863700 0.4339717 0.4599774 0.7406088 0.7848142 0.7995823 0.8128200 0.8418718 0.8607062 0.9582301 1.0386004 1.0610092 1.0671380 1.0835104 1.1452852 1.1581708 1.1889985 1.2024540 1.2304669 1.3601649 1.5065862 1.5342613 1.5733907 1.5987192 1.6492243 1.6825374 1.7036948 1.7192285 1.7614706 1.7955794 1.8190488 1.8948503 1.9331834 1.9422794 1.9609220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.59000000000000 walltime hamilt nach barrier 0.240060091018677 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.43 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.28571 0.04762 18 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407244 -3.6385936 -3.6351171 -3.6330199 -3.6274162 -3.6269522 -2.1732985 -2.1732159 -2.1730662 -2.1730517 -2.1729004 -2.1728993 -2.1724552 -2.1724427 -2.1717258 -2.1716720 -1.8258649 -0.6251913 -0.6205923 -0.6133183 -0.4160666 -0.3777270 0.0154953 0.0518395 0.1101473 0.1326623 0.1344574 0.1597698 0.1626121 0.1869424 0.2177142 0.2228499 0.2256526 0.2397436 0.3539496 0.3577714 0.4172313 0.4321518 0.7074424 0.7623548 0.7742048 0.7973728 0.8594301 0.8783012 1.0068222 1.0645492 1.1017306 1.1078902 1.1165878 1.1610638 1.1801618 1.2034462 1.2141887 1.2407014 1.3206572 1.4926336 1.5489940 1.6060056 1.6113459 1.6866730 1.7011484 1.7343296 1.7577472 1.7905106 1.8041808 1.8542748 1.8654872 1.8701401 1.9337404 1.9569075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.58000000000001 walltime hamilt nach barrier 0.239491939544678 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 645.90 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.43 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.33333 0.04762 19 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408332 -3.6395834 -3.6341657 -3.6329360 -3.6273168 -3.6270443 -2.1732280 -2.1732015 -2.1731102 -2.1730794 -2.1729168 -2.1728900 -2.1724731 -2.1724569 -2.1717196 -2.1716100 -1.8255135 -0.6263594 -0.6227749 -0.6121988 -0.4000141 -0.3749735 0.0084091 0.0294728 0.1263816 0.1434916 0.1477981 0.1694427 0.1737479 0.1772640 0.2027739 0.2113028 0.2233384 0.2406952 0.3308338 0.3514288 0.3957817 0.3984561 0.6846648 0.7485035 0.7647854 0.7855240 0.8746238 0.8896004 0.9917690 1.1063723 1.1127119 1.1300713 1.1399231 1.1790826 1.1954879 1.2312305 1.2508809 1.3179012 1.3212410 1.4637120 1.5783282 1.6211503 1.6433457 1.6546236 1.7188721 1.7304568 1.7717155 1.7788772 1.8126289 1.8610625 1.8768210 1.8927799 1.9249216 1.9683929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 683 2 allocate phsc 0.0 MB dimensions 683 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.235488891601562 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.13 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.01 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.38095 0.04762 20 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409177 -3.6403602 -3.6334165 -3.6328706 -3.6272379 -3.6271161 -2.1731985 -2.1731754 -2.1730851 -2.1730820 -2.1728906 -2.1728854 -2.1724570 -2.1724042 -2.1717049 -2.1715753 -1.8252392 -0.6269478 -0.6245682 -0.6114270 -0.3871867 -0.3725763 0.0044146 0.0128060 0.1405786 0.1496543 0.1502541 0.1690255 0.1844295 0.1874346 0.1971302 0.2018504 0.2283322 0.2419484 0.3066896 0.3447244 0.3608868 0.3757391 0.6747597 0.7453385 0.7659628 0.7787422 0.8799340 0.8925496 0.9579350 1.1061719 1.1259309 1.1380089 1.1646782 1.1760189 1.2232038 1.2970587 1.3000781 1.3582208 1.4074002 1.4520446 1.5647404 1.6287805 1.6393693 1.6656981 1.6880103 1.6958796 1.7614157 1.7667323 1.7929634 1.8807003 1.9088496 1.9154523 1.9576990 1.9695883 1.9893391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 683 2 allocate phsc 0.0 MB dimensions 683 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.235296010971069 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.13 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.42 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.18 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.42857 0.04762 21 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409721 -3.6408574 -3.6329426 -3.6328292 -3.6271877 -3.6271628 -2.1731802 -2.1731700 -2.1731101 -2.1731023 -2.1728778 -2.1728676 -2.1724662 -2.1724288 -2.1716722 -2.1715750 -1.8250653 -0.6270465 -0.6258813 -0.6109846 -0.3789270 -0.3709283 0.0025501 0.0028488 0.1506070 0.1526508 0.1533829 0.1642560 0.1782770 0.1812922 0.2024520 0.2291946 0.2369902 0.2444179 0.2872543 0.3103897 0.3521978 0.3574108 0.6713646 0.7528563 0.7663159 0.7812973 0.8646770 0.8996792 0.9294843 1.1092292 1.1169094 1.1473876 1.1685014 1.1947441 1.2321371 1.3417548 1.3678300 1.4086668 1.4616557 1.5000672 1.5406346 1.6049462 1.6061230 1.6371093 1.6404686 1.6609139 1.7573341 1.7862738 1.8353385 1.8813415 1.8958176 1.9394342 1.9511429 1.9913920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 684 2 allocate phsc 0.0 MB dimensions 684 cputime hamilt nach barrier 1.61000000000000 walltime hamilt nach barrier 0.232766866683960 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.78 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.43 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.66 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.22 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.47619 0.04762 22 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6410271 -3.6409912 -3.6328159 -3.6327798 -3.6271790 -3.6271702 -2.1731780 -2.1731714 -2.1731103 -2.1731097 -2.1728774 -2.1728550 -2.1724979 -2.1724699 -2.1716712 -2.1715979 -1.8250057 -0.6267021 -0.6266923 -0.6108416 -0.3760868 -0.3703325 -0.0009084 0.0025299 0.1508254 0.1534699 0.1625607 0.1653167 0.1663461 0.1785202 0.2063337 0.2401770 0.2423519 0.2694728 0.2717042 0.2786192 0.3500858 0.3513465 0.6704553 0.7598409 0.7651775 0.7845381 0.8544938 0.9028212 0.9177977 1.1105634 1.1148045 1.1503394 1.1682428 1.2037479 1.2321651 1.3584262 1.3941951 1.4459133 1.5152734 1.5168203 1.5199618 1.5843121 1.5909931 1.5931741 1.6331626 1.6381240 1.7562475 1.7847189 1.8963783 1.9008180 1.9178317 1.9298524 1.9447098 1.9491916 1.9525015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 709 2 allocate phsc 0.0 MB dimensions 709 cputime hamilt nach barrier 1.42000000000000 walltime hamilt nach barrier 0.194664001464844 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.01 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1875.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 742.50 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.85 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.09524 0.00000 0.09524 23 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6400548 -3.6400425 -3.6335745 -3.6335638 -3.6279129 -3.6264946 -2.1734579 -2.1733381 -2.1729828 -2.1729762 -2.1729112 -2.1728988 -2.1723748 -2.1723493 -2.1717806 -2.1717361 -1.8276587 -0.6211801 -0.6124060 -0.6098235 -0.4922265 -0.3871306 0.0193683 0.0609437 0.0870410 0.0897269 0.1088209 0.1819208 0.1838183 0.2268008 0.2518580 0.2566197 0.2865724 0.3120571 0.3571094 0.4967922 0.5102278 0.5551155 0.6517811 0.7138509 0.7324499 0.7950352 0.8088092 0.8909873 0.9042118 0.9781513 1.0058786 1.0618722 1.0847598 1.0947018 1.1604470 1.1982261 1.2454951 1.2959510 1.3536354 1.3933872 1.3981810 1.4062969 1.5024645 1.5896501 1.6981399 1.7252363 1.7325542 1.7670100 1.7853374 1.7871031 1.8368680 1.8826471 1.8911117 1.9084144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 3.9 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 711 2 allocate phsc 0.0 MB dimensions 711 cputime hamilt nach barrier 1.68000000000001 walltime hamilt nach barrier 0.250755071640015 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.4 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.21 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1797.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 737.28 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.33 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.14286 0.04762 0.09524 24 MATRIX SIZE 711 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401026 -3.6395638 -3.6340555 -3.6335269 -3.6278634 -3.6265406 -2.1734511 -2.1733599 -2.1729923 -2.1729785 -2.1729263 -2.1729072 -2.1724042 -2.1723472 -2.1717962 -2.1717387 -1.8274815 -0.6202462 -0.6150779 -0.6101435 -0.4847538 -0.3866525 0.0265652 0.0660151 0.0798458 0.0927835 0.1148207 0.1704962 0.1805095 0.2252041 0.2515870 0.2527670 0.2689624 0.2943980 0.3686123 0.4709372 0.4998610 0.5382561 0.6804424 0.7428044 0.7542577 0.8068167 0.8491056 0.8834631 0.9162765 0.9722705 0.9898408 1.0180362 1.0498694 1.0873438 1.1363401 1.1894517 1.2599117 1.3089135 1.3754249 1.4237595 1.4264608 1.4394870 1.5440028 1.5592094 1.6667266 1.6856745 1.7450108 1.7702043 1.7850000 1.8026874 1.8289355 1.8873467 1.9065172 1.9406933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.53999999999999 walltime hamilt nach barrier 0.245403051376343 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.010 867.33 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.19048 0.09524 0.09524 25 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401853 -3.6388045 -3.6348208 -3.6334611 -3.6277846 -3.6266117 -2.1734271 -2.1733176 -2.1729910 -2.1729575 -2.1729365 -2.1728906 -2.1724087 -2.1723750 -2.1717653 -2.1717382 -1.8272050 -0.6188755 -0.6181670 -0.6113286 -0.4731036 -0.3857800 0.0358756 0.0705310 0.0757371 0.0988959 0.1225116 0.1497535 0.1762280 0.2222356 0.2455340 0.2498607 0.2516175 0.2788851 0.3721008 0.4426962 0.4929120 0.5086406 0.7205985 0.7718515 0.7892307 0.8254241 0.8605097 0.9086769 0.9166074 0.9425207 0.9744155 0.9894913 1.0199004 1.0987340 1.1250868 1.1952337 1.2547999 1.2881328 1.4093238 1.4654715 1.4770902 1.4979018 1.5396546 1.5556457 1.6293087 1.6552575 1.7005626 1.7764182 1.8045425 1.8171808 1.8575530 1.9126202 1.9268536 1.9959568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.44999999999999 walltime hamilt nach barrier 0.237129926681519 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 747.16 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.26 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.23810 0.14286 0.09524 26 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402930 -3.6378412 -3.6357989 -3.6333786 -3.6276850 -3.6267037 -2.1734142 -2.1732801 -2.1730085 -2.1729705 -2.1729344 -2.1728949 -2.1724448 -2.1724242 -2.1717565 -2.1717346 -1.8268554 -0.6212896 -0.6171865 -0.6131531 -0.4582537 -0.3844471 0.0387186 0.0715428 0.0866972 0.1071295 0.1230367 0.1317723 0.1711349 0.2150421 0.2377921 0.2383411 0.2481878 0.2628638 0.3704611 0.4181757 0.4767733 0.4847578 0.7521288 0.7909299 0.8311467 0.8406802 0.8502539 0.8673392 0.8913768 0.9727089 0.9822403 1.0064243 1.0294219 1.1177005 1.1327235 1.2046966 1.2302494 1.2600643 1.4356228 1.4675682 1.5076291 1.5486874 1.5674991 1.5748596 1.6240009 1.6388831 1.6732014 1.7824360 1.8088784 1.8335610 1.8794322 1.9275665 1.9605027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.24000000000001 walltime hamilt nach barrier 0.222789049148560 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.65 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.19048 0.09524 27 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404141 -3.6369030 -3.6367595 -3.6332850 -3.6275728 -3.6268059 -2.1733617 -2.1732697 -2.1730204 -2.1729882 -2.1728960 -2.1728851 -2.1724426 -2.1724271 -2.1717396 -2.1716918 -1.8264650 -0.6239566 -0.6155143 -0.6153745 -0.4413647 -0.3826406 0.0308338 0.0843770 0.0895224 0.1069341 0.1170498 0.1424805 0.1659635 0.2031328 0.2301599 0.2326918 0.2415126 0.2483379 0.3665259 0.3952023 0.4517116 0.4687782 0.7572849 0.7849232 0.8169293 0.8287943 0.8387160 0.8706547 0.9088690 1.0030421 1.0209279 1.0550900 1.0641936 1.1401989 1.1521476 1.1975071 1.2133218 1.2400715 1.3966475 1.4665755 1.5302961 1.5612137 1.5995394 1.6365758 1.6430322 1.6679276 1.6919816 1.7720818 1.8290827 1.8424735 1.8818484 1.9292436 1.9491954 1.9633719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.19000000000000 walltime hamilt nach barrier 0.153856992721558 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.23810 0.09524 28 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405380 -3.6380352 -3.6356571 -3.6331889 -3.6274586 -3.6269129 -2.1733142 -2.1732413 -2.1730361 -2.1730246 -2.1728970 -2.1728886 -2.1724481 -2.1724351 -2.1717290 -2.1716764 -1.8260692 -0.6259703 -0.6178017 -0.6139799 -0.4237863 -0.3804498 0.0208350 0.0632838 0.1024773 0.1233166 0.1279450 0.1542303 0.1617162 0.1903915 0.2231235 0.2242124 0.2318337 0.2414302 0.3618719 0.3710152 0.4305175 0.4462116 0.7299347 0.7654980 0.7855478 0.8094415 0.8502865 0.8834257 0.9709413 1.0396784 1.0602698 1.0855964 1.1000582 1.1531193 1.1824325 1.1979147 1.2230845 1.2375738 1.3431450 1.4968945 1.5160726 1.5624861 1.6228545 1.6788149 1.6911321 1.7167047 1.7385329 1.7648543 1.8090079 1.8643014 1.8769139 1.8843157 1.9280959 1.9684395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.240375995635986 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.24 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.43 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.28571 0.09524 29 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406534 -3.6390965 -3.6346318 -3.6330997 -3.6273525 -3.6270125 -2.1732754 -2.1732106 -2.1730831 -2.1730694 -2.1729095 -2.1728963 -2.1724613 -2.1724556 -2.1717204 -2.1716483 -1.8257029 -0.6272374 -0.6202037 -0.6127414 -0.4070466 -0.3780855 0.0127506 0.0395219 0.1193999 0.1385438 0.1423292 0.1612098 0.1662491 0.1790501 0.2103644 0.2173460 0.2242055 0.2409852 0.3456949 0.3568698 0.4096372 0.4166601 0.7010031 0.7501588 0.7681599 0.7967063 0.8643239 0.8956158 0.9962541 1.0778785 1.0924717 1.1111694 1.1166845 1.1541543 1.2076554 1.2134470 1.2451169 1.2951344 1.3280007 1.4760773 1.5412567 1.5968647 1.6268478 1.6598593 1.7141546 1.7391729 1.7723936 1.7857265 1.8149366 1.8236756 1.8481729 1.9085726 1.9512030 1.9787782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.51000000000001 walltime hamilt nach barrier 0.233397960662842 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5498.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.20 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.76 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.33333 0.09524 30 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407507 -3.6399895 -3.6337724 -3.6330239 -3.6272624 -3.6270962 -2.1732176 -2.1731954 -2.1731048 -2.1730864 -2.1729042 -2.1728950 -2.1724560 -2.1724395 -2.1717119 -2.1716083 -1.8253977 -0.6277772 -0.6224251 -0.6118397 -0.3927474 -0.3758514 0.0077558 0.0206729 0.1345214 0.1468054 0.1496810 0.1680035 0.1771825 0.1781800 0.1994022 0.2053086 0.2273850 0.2421017 0.3214835 0.3492199 0.3822458 0.3888696 0.6853399 0.7416013 0.7642773 0.7889191 0.8766106 0.8960446 0.9731830 1.0926722 1.1173340 1.1254123 1.1443105 1.1760485 1.2138292 1.2597449 1.2649333 1.3589364 1.3828317 1.4568323 1.5634242 1.6130831 1.6355121 1.6414731 1.6895224 1.6944854 1.7688187 1.7774196 1.8104442 1.8607286 1.9075138 1.9343811 1.9583351 1.9643999 1.9810988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 683 2 allocate phsc 0.0 MB dimensions 683 cputime hamilt nach barrier 1.37000000000000 walltime hamilt nach barrier 0.225260972976685 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2655.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.07 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 708.03 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.18 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.38095 0.09524 31 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408207 -3.6406334 -3.6331531 -3.6329695 -3.6271973 -3.6271560 -2.1731861 -2.1731735 -2.1731033 -2.1731020 -2.1728908 -2.1728806 -2.1724430 -2.1723926 -2.1716823 -2.1715692 -1.8251791 -0.6276741 -0.6243462 -0.6112689 -0.3823633 -0.3740669 0.0056049 0.0077136 0.1479630 0.1500676 0.1513023 0.1622718 0.1842148 0.1858481 0.1919531 0.2126138 0.2350687 0.2443184 0.3014282 0.3264672 0.3632111 0.3668816 0.6790985 0.7447192 0.7649358 0.7880870 0.8772401 0.8898113 0.9432542 1.0956940 1.1173684 1.1266399 1.1757805 1.1988867 1.2313108 1.2928686 1.3245099 1.4012238 1.4505381 1.4771863 1.5346173 1.6170652 1.6208850 1.6350700 1.6513188 1.6685783 1.7497250 1.8004343 1.8132652 1.8822989 1.8940744 1.9454018 1.9595802 1.9791501 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 686 2 allocate phsc 0.0 MB dimensions 686 cputime hamilt nach barrier 1.30000000000000 walltime hamilt nach barrier 0.219992876052856 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1898.99 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.65 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.42857 0.09524 32 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409705 -3.6408580 -3.6329411 -3.6328318 -3.6271880 -3.6271632 -2.1731804 -2.1731758 -2.1731261 -2.1731083 -2.1728912 -2.1728619 -2.1724986 -2.1724408 -2.1716862 -2.1715872 -1.8250653 -0.6270280 -0.6258899 -0.6109967 -0.3770080 -0.3729807 0.0011256 0.0051075 0.1501833 0.1526509 0.1586791 0.1611036 0.1737121 0.1822179 0.1966224 0.2332155 0.2412242 0.2548742 0.2883277 0.2932157 0.3522466 0.3590308 0.6767146 0.7559875 0.7635061 0.7906801 0.8617879 0.8942972 0.9223150 1.1017244 1.1095719 1.1318777 1.1800834 1.2197877 1.2355849 1.3299467 1.3746955 1.4344188 1.4736382 1.4922366 1.5345184 1.5691648 1.6126326 1.6346045 1.6449743 1.6495928 1.7420642 1.7906023 1.8634356 1.8726203 1.9074935 1.9221823 1.9496678 1.9592969 1.9907953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 707 2 allocate phsc 0.0 MB dimensions 707 cputime hamilt nach barrier 1.34000000000000 walltime hamilt nach barrier 0.233643054962158 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.94 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1859.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 724.91 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.37 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.95238 0.09524 33 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402140 -3.6400302 -3.6335835 -3.6334014 -3.6279307 -3.6264777 -2.1734667 -2.1733378 -2.1729885 -2.1729691 -2.1729083 -2.1728840 -2.1723647 -2.1723314 -2.1718045 -2.1717451 -1.8277197 -0.6215095 -0.6107673 -0.6103823 -0.4948082 -0.3872809 0.0167891 0.0592271 0.0872028 0.0920382 0.1059562 0.1838883 0.1865214 0.2274096 0.2516534 0.2581367 0.2926486 0.3299533 0.3420525 0.5009407 0.5377273 0.5415901 0.6489542 0.6950351 0.7283526 0.7902024 0.7927333 0.8918159 0.9021352 0.9787965 1.0098952 1.0705329 1.1081882 1.1084940 1.1858169 1.1862881 1.2370845 1.2777564 1.3694528 1.3730356 1.3889570 1.3933879 1.4719292 1.6179959 1.7120432 1.7125408 1.7407735 1.7505250 1.7705824 1.8164781 1.8173849 1.8834076 1.8947834 1.9355921 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 710 2 allocate phsc 0.0 MB dimensions 710 cputime hamilt nach barrier 1.68000000000001 walltime hamilt nach barrier 0.249689102172852 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.59 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1988.39 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 769.70 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.09 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.14286 0.00000 0.14286 34 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6398794 -3.6398534 -3.6337688 -3.6337438 -3.6278709 -3.6265334 -2.1734643 -2.1733599 -2.1729867 -2.1729751 -2.1729194 -2.1729021 -2.1723991 -2.1723477 -2.1717845 -2.1717403 -1.8275129 -0.6204868 -0.6151014 -0.6096107 -0.4856382 -0.3871868 0.0258462 0.0648088 0.0829850 0.0896225 0.1145025 0.1742011 0.1793292 0.2251730 0.2522341 0.2535878 0.2739584 0.2902150 0.3737551 0.4691876 0.4991048 0.5526935 0.6679902 0.7326895 0.7507354 0.8066816 0.8491978 0.8877552 0.9124313 0.9730316 0.9947054 1.0292468 1.0601775 1.0731798 1.1382864 1.1878654 1.2559026 1.3317232 1.3608178 1.4158168 1.4158641 1.4338456 1.5521753 1.5523328 1.6680615 1.7028011 1.7239603 1.7744553 1.7786761 1.7989031 1.8459273 1.8855199 1.8887390 1.9297388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 707 2 allocate phsc 0.0 MB dimensions 707 cputime hamilt nach barrier 1.75999999999999 walltime hamilt nach barrier 0.252425909042358 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3926.59 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1859.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 736.24 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.37 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.19048 0.04762 0.14286 35 MATRIX SIZE 707 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399358 -3.6392363 -3.6343889 -3.6337012 -3.6278059 -3.6265933 -2.1734574 -2.1733297 -2.1729865 -2.1729538 -2.1729337 -2.1729035 -2.1723899 -2.1723668 -2.1717752 -2.1717391 -1.8272960 -0.6193712 -0.6183147 -0.6098573 -0.4762368 -0.3867331 0.0342279 0.0700376 0.0769163 0.0932632 0.1216741 0.1585668 0.1747663 0.2226339 0.2469484 0.2526898 0.2567557 0.2739637 0.3857322 0.4413818 0.4931041 0.5366267 0.6958318 0.7500141 0.7732197 0.8256554 0.8699186 0.9125851 0.9217843 0.9585453 0.9772379 0.9976947 1.0282870 1.0664565 1.1172177 1.1902610 1.2632492 1.3273738 1.3879460 1.4418582 1.4544527 1.4584193 1.5427885 1.5775243 1.6417927 1.6644726 1.7204911 1.7706809 1.8029649 1.8216008 1.8357702 1.8899210 1.9214472 1.9953763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.64999999999999 walltime hamilt nach barrier 0.247581005096436 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.66 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.23810 0.09524 0.14286 36 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400320 -3.6383648 -3.6352703 -3.6336249 -3.6277162 -3.6266756 -2.1734182 -2.1733016 -2.1729952 -2.1729590 -2.1729503 -2.1728999 -2.1724339 -2.1723866 -2.1717539 -2.1717303 -1.8269969 -0.6216777 -0.6178054 -0.6109694 -0.4632074 -0.3859699 0.0407133 0.0698152 0.0820530 0.1003272 0.1303104 0.1346576 0.1699981 0.2177741 0.2395703 0.2405162 0.2506233 0.2619148 0.3878871 0.4180551 0.4850017 0.5079735 0.7333898 0.7753210 0.7949884 0.8454083 0.8637175 0.8934739 0.9301693 0.9592160 0.9700899 0.9911707 1.0150965 1.0850455 1.1209807 1.2075624 1.2487004 1.2897438 1.4138048 1.4686902 1.4915287 1.5195418 1.5336095 1.5660684 1.6281163 1.6655660 1.6912778 1.7650453 1.8228372 1.8323803 1.8806183 1.9084522 1.9739710 1.9907402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.66000000000000 walltime hamilt nach barrier 0.243866920471191 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.20 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.14286 0.14286 37 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401463 -3.6373298 -3.6363223 -3.6335351 -3.6276094 -3.6267739 -2.1733930 -2.1732871 -2.1730084 -2.1729832 -2.1729226 -2.1728897 -2.1724406 -2.1724048 -2.1717430 -2.1716946 -1.8266436 -0.6245904 -0.6161839 -0.6127336 -0.4476051 -0.3848561 0.0362866 0.0782728 0.0906081 0.1095039 0.1113090 0.1402335 0.1649616 0.2074503 0.2316712 0.2322337 0.2453005 0.2507140 0.3837459 0.3988750 0.4725229 0.4784344 0.7582103 0.7773978 0.8318062 0.8390145 0.8515136 0.8708938 0.8956838 0.9639750 0.9967862 1.0310594 1.0571239 1.1137798 1.1378122 1.2191313 1.2308592 1.2513197 1.4250708 1.4479387 1.4980911 1.5610228 1.5739949 1.5869230 1.6309820 1.6825769 1.6881984 1.7713313 1.8508810 1.8525595 1.8747352 1.9390759 1.9465019 1.9637472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.239354848861694 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 698.28 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.80 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.19048 0.14286 38 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402693 -3.6374518 -3.6362243 -3.6334386 -3.6274952 -3.6268800 -2.1733272 -2.1732639 -2.1730185 -2.1730119 -2.1728961 -2.1728846 -2.1724343 -2.1724043 -2.1717311 -2.1716770 -1.8262687 -0.6268282 -0.6149366 -0.6146325 -0.4306764 -0.3834144 0.0266588 0.0727536 0.0959354 0.1161416 0.1202785 0.1508989 0.1603260 0.1940534 0.2248524 0.2258817 0.2371670 0.2428303 0.3767816 0.3806033 0.4496058 0.4562924 0.7541853 0.7609304 0.8023313 0.8245886 0.8508880 0.8920201 0.9212781 0.9968912 1.0230389 1.0619602 1.1061394 1.1373972 1.1659508 1.2107343 1.2199860 1.2556353 1.3768997 1.4578292 1.5212269 1.5347536 1.6063510 1.6444703 1.6745690 1.7034797 1.7161952 1.7760029 1.8389464 1.8690896 1.8804296 1.8963699 1.9205518 1.9677077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.47000000000000 walltime hamilt nach barrier 0.217492103576660 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.25 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.85 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.38 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.23810 0.14286 39 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403896 -3.6385592 -3.6351481 -3.6333439 -3.6273836 -3.6269843 -2.1732821 -2.1732348 -2.1730442 -2.1730411 -2.1729037 -2.1728879 -2.1724469 -2.1724200 -2.1717236 -2.1716438 -1.8259056 -0.6282340 -0.6173551 -0.6133277 -0.4138522 -0.3817595 0.0179858 0.0493580 0.1126688 0.1317855 0.1338457 0.1571889 0.1610812 0.1811731 0.2163572 0.2205710 0.2274549 0.2407450 0.3599956 0.3687158 0.4250715 0.4322238 0.7238223 0.7497865 0.7760981 0.8094195 0.8617651 0.9022311 0.9723443 1.0436192 1.0557347 1.0805852 1.1030875 1.1523594 1.1979198 1.2034665 1.2667321 1.2836796 1.3401052 1.4811622 1.5089375 1.5502377 1.6266318 1.6583235 1.7008486 1.7241353 1.7619934 1.7838839 1.8041502 1.8212968 1.8557432 1.9320833 1.9391675 1.9911837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.47999999999999 walltime hamilt nach barrier 0.237216949462891 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.86 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.28571 0.14286 40 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404957 -3.6395489 -3.6341949 -3.6332617 -3.6272856 -3.6270778 -2.1732700 -2.1732233 -2.1731042 -2.1730795 -2.1729149 -2.1729022 -2.1724668 -2.1724469 -2.1717225 -2.1716424 -1.8255861 -0.6287840 -0.6198265 -0.6123339 -0.3986866 -0.3800833 0.0122386 0.0293049 0.1283828 0.1424319 0.1477976 0.1610260 0.1694142 0.1715252 0.2062974 0.2122254 0.2265730 0.2414034 0.3375014 0.3586583 0.3998797 0.4056074 0.7022455 0.7388720 0.7657917 0.8003696 0.8718379 0.9052615 0.9806155 1.0732943 1.0972738 1.1067544 1.1140652 1.1371737 1.2231806 1.2397632 1.2659312 1.3525825 1.3669587 1.4663196 1.5393590 1.5848892 1.6164991 1.6380481 1.6819888 1.6866729 1.7766466 1.7960414 1.8215415 1.8297899 1.8613091 1.9565787 1.9799469 1.9826740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.47000000000000 walltime hamilt nach barrier 0.229592800140381 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1158.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.75 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.97 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.33333 0.14286 41 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405793 -3.6403246 -3.6334463 -3.6331951 -3.6272070 -3.6271502 -2.1732140 -2.1732010 -2.1730991 -2.1730871 -2.1729025 -2.1728915 -2.1724424 -2.1724129 -2.1716904 -2.1715964 -1.8253370 -0.6285486 -0.6221966 -0.6116645 -0.3867108 -0.3785815 0.0096524 0.0144025 0.1423853 0.1490610 0.1496205 0.1601517 0.1767855 0.1812767 0.1952949 0.2074688 0.2334781 0.2432661 0.3171138 0.3402990 0.3773147 0.3822715 0.6918020 0.7362680 0.7651022 0.7975429 0.8805725 0.8922985 0.9581240 1.0753973 1.1103505 1.1169326 1.1569527 1.1762974 1.2344811 1.2630832 1.2917021 1.3895463 1.4471309 1.4654998 1.5336288 1.6107034 1.6233219 1.6255469 1.6328656 1.6485002 1.7600804 1.8084677 1.8272648 1.8576252 1.9143092 1.9292144 1.9639036 1.9889820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 686 2 allocate phsc 0.0 MB dimensions 686 cputime hamilt nach barrier 1.61000000000000 walltime hamilt nach barrier 0.237156867980957 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.64 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.77 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.38095 0.14286 42 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408204 -3.6406330 -3.6331538 -3.6329710 -3.6271975 -3.6271568 -2.1731867 -2.1731846 -2.1731218 -2.1731088 -2.1728942 -2.1728785 -2.1724520 -2.1724302 -2.1716876 -2.1715983 -1.8251791 -0.6276572 -0.6243465 -0.6112896 -0.3795506 -0.3770553 0.0052771 0.0091997 0.1490748 0.1512727 0.1544082 0.1572561 0.1822665 0.1834774 0.1859401 0.2214582 0.2397005 0.2477102 0.3033467 0.3126063 0.3589628 0.3712492 0.6869056 0.7455115 0.7645381 0.8000483 0.8717006 0.8870537 0.9329974 1.0820303 1.1047713 1.1177759 1.1874701 1.2207789 1.2394994 1.2899483 1.3362352 1.4163238 1.4605695 1.4826283 1.5311648 1.5608218 1.6237220 1.6368180 1.6448821 1.6663505 1.7379122 1.8028453 1.8389223 1.8573443 1.8815624 1.9413510 1.9614807 1.9746395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 684 2 allocate phsc 0.0 MB dimensions 684 cputime hamilt nach barrier 1.61000000000000 walltime hamilt nach barrier 0.236852169036865 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5333.56 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 666.69 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.37 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.42857 0.14286 43 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409905 -3.6406516 -3.6331392 -3.6328073 -3.6272127 -3.6271392 -2.1731793 -2.1731703 -2.1731265 -2.1730880 -2.1728882 -2.1728596 -2.1724576 -2.1724472 -2.1716717 -2.1715913 -1.8251250 -0.6264461 -0.6259715 -0.6111694 -0.3781225 -0.3754873 0.0022101 0.0093081 0.1491046 0.1519391 0.1533177 0.1692599 0.1692801 0.1840130 0.1879416 0.2306083 0.2418253 0.2558680 0.2895711 0.3033738 0.3504595 0.3688312 0.6852544 0.7573791 0.7595410 0.8009939 0.8629494 0.8893952 0.9212219 1.0899404 1.0957374 1.1200549 1.1968335 1.2378289 1.2388212 1.3105042 1.3595959 1.4337786 1.4447074 1.4801909 1.5047131 1.5762721 1.6346411 1.6367774 1.6590223 1.6696583 1.7339022 1.7922317 1.8136004 1.8806958 1.8904653 1.9305643 1.9350510 1.9480887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 709 2 allocate phsc 0.0 MB dimensions 709 cputime hamilt nach barrier 1.37000000000000 walltime hamilt nach barrier 0.195232152938843 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.01 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1875.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 742.50 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.85 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.90476 0.14286 44 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401959 -3.6398303 -3.6337845 -3.6334265 -3.6279054 -3.6265021 -2.1734456 -2.1733409 -2.1729972 -2.1729752 -2.1729174 -2.1729043 -2.1723852 -2.1723349 -2.1717996 -2.1717358 -1.8276269 -0.6211132 -0.6123983 -0.6103590 -0.4905812 -0.3873920 0.0209800 0.0616505 0.0838494 0.0926866 0.1094036 0.1787355 0.1844281 0.2266823 0.2527581 0.2559257 0.2813498 0.3155593 0.3530142 0.4913813 0.5119692 0.5398940 0.6686440 0.7169820 0.7384114 0.7997700 0.8136547 0.8866448 0.9076874 0.9796498 0.9993640 1.0389921 1.0834366 1.0998503 1.1661714 1.1970979 1.2360124 1.3012414 1.3660388 1.3929143 1.4107068 1.4172312 1.5050012 1.5843171 1.6936637 1.7053206 1.7288433 1.7553801 1.7567976 1.8106440 1.8420447 1.8726238 1.9165749 1.9251416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 706 2 allocate phsc 0.0 MB dimensions 706 cputime hamilt nach barrier 1.69000000000000 walltime hamilt nach barrier 0.249199867248535 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.98 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 795.24 Mflops Seclr4(Backtransform (CPU)) : 0.020 436.13 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.19048 0.00000 0.19048 45 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6396394 -3.6395940 -3.6340342 -3.6339905 -3.6278132 -3.6265873 -2.1734478 -2.1733437 -2.1729980 -2.1729742 -2.1729352 -2.1728990 -2.1723437 -2.1723405 -2.1717739 -2.1717206 -1.8273272 -0.6196301 -0.6183446 -0.6093386 -0.4770017 -0.3873769 0.0338662 0.0687718 0.0793369 0.0904084 0.1214468 0.1623343 0.1733473 0.2225595 0.2474383 0.2539971 0.2615061 0.2694844 0.3915501 0.4407034 0.4913364 0.5494433 0.6851060 0.7374736 0.7694852 0.8259058 0.8758732 0.9137982 0.9207308 0.9628305 0.9805557 1.0043876 1.0384130 1.0552948 1.1117839 1.1873367 1.2620252 1.3540771 1.3745711 1.4326285 1.4353357 1.4504772 1.5439310 1.5846536 1.6376665 1.6909289 1.6974574 1.7763979 1.8138027 1.8170776 1.8277825 1.8786619 1.9212008 1.9798795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.67000000000002 walltime hamilt nach barrier 0.245410919189453 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.47 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.23810 0.04762 0.19048 46 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6397005 -3.6388560 -3.6347785 -3.6339444 -3.6277351 -3.6266583 -2.1734551 -2.1733200 -2.1729819 -2.1729650 -2.1729407 -2.1729007 -2.1723912 -2.1723780 -2.1717582 -2.1717026 -1.8270871 -0.6219454 -0.6182375 -0.6095333 -0.4660912 -0.3871551 0.0413057 0.0696611 0.0803607 0.0946835 0.1296310 0.1432801 0.1676396 0.2190215 0.2406315 0.2447360 0.2523867 0.2577713 0.4035743 0.4177298 0.4847617 0.5338934 0.7120825 0.7538955 0.7746771 0.8497936 0.8784234 0.9167925 0.9446702 0.9575268 0.9801979 0.9869355 1.0088924 1.0538521 1.0990842 1.2071329 1.2606314 1.3258462 1.3991679 1.4478223 1.4605631 1.4819537 1.5605106 1.5640069 1.6200615 1.6872762 1.7174225 1.7614016 1.8091829 1.8326999 1.8783772 1.8943529 1.9598562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.64000000000001 walltime hamilt nach barrier 0.243469953536987 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 795.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.30 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.09524 0.19048 47 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398061 -3.6378908 -3.6357542 -3.6338599 -3.6276359 -3.6267508 -2.1733913 -2.1732930 -2.1730038 -2.1729718 -2.1729339 -2.1728944 -2.1724171 -2.1723990 -2.1717444 -2.1716883 -1.8267837 -0.6251119 -0.6167427 -0.6105903 -0.4521672 -0.3867668 0.0408465 0.0736075 0.0878496 0.1025199 0.1202689 0.1390507 0.1625237 0.2115986 0.2324992 0.2328963 0.2474181 0.2498253 0.4002363 0.4043829 0.4753305 0.5058284 0.7434856 0.7683599 0.7955347 0.8582023 0.8765104 0.8819454 0.9229690 0.9466918 0.9768190 1.0064855 1.0521604 1.0836738 1.1112878 1.2349470 1.2433587 1.2761810 1.4093022 1.4710105 1.4750404 1.5211053 1.5449070 1.5734678 1.6237244 1.7002554 1.7166116 1.7599385 1.8350981 1.8522912 1.8909645 1.9287004 1.9602858 1.9906557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.47999999999999 walltime hamilt nach barrier 0.234700918197632 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.93 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.86 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.14286 0.19048 48 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399249 -3.6368564 -3.6368072 -3.6337655 -3.6275247 -3.6268549 -2.1733742 -2.1732839 -2.1730168 -2.1729934 -2.1729187 -2.1728993 -2.1724322 -2.1724115 -2.1717407 -2.1716895 -1.8264457 -0.6276115 -0.6152389 -0.6123186 -0.4363656 -0.3861938 0.0324320 0.0770632 0.0923778 0.1124765 0.1129353 0.1491664 0.1577543 0.1986520 0.2253049 0.2268655 0.2411433 0.2420508 0.3863947 0.3976696 0.4616369 0.4751185 0.7500395 0.7689701 0.8271221 0.8339352 0.8525484 0.8844165 0.9119960 0.9546321 0.9971803 1.0360253 1.1096101 1.1167021 1.1378716 1.2220594 1.2322049 1.2706769 1.4096583 1.4319398 1.4918347 1.5500987 1.5643357 1.5957238 1.6556319 1.7028859 1.7407675 1.7744683 1.8525851 1.8619855 1.8758367 1.9009311 1.9532318 1.9585787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.17999999999998 walltime hamilt nach barrier 0.152570009231567 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.39 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.59 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.19048 0.19048 49 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400464 -3.6379862 -3.6357032 -3.6336679 -3.6274110 -3.6269608 -2.1733027 -2.1732547 -2.1730414 -2.1730243 -2.1729023 -2.1728901 -2.1724337 -2.1724206 -2.1717266 -2.1716514 -1.8261036 -0.6292201 -0.6145210 -0.6139077 -0.4200110 -0.3854683 0.0236081 0.0577722 0.1067196 0.1239453 0.1259656 0.1538686 0.1585848 0.1846255 0.2199543 0.2211813 0.2322602 0.2387934 0.3718333 0.3874026 0.4422497 0.4461501 0.7396092 0.7539226 0.7907544 0.8227057 0.8674478 0.9062500 0.9323645 0.9945691 1.0202642 1.0642758 1.1083928 1.1420465 1.1819442 1.1961970 1.2659100 1.2974613 1.3648252 1.4523905 1.5102293 1.5210942 1.6042279 1.6322686 1.6804550 1.7214477 1.7373677 1.7903621 1.8090352 1.8388003 1.8767904 1.9075212 1.9562705 1.9831952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.69999999999999 walltime hamilt nach barrier 0.242228984832764 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.58 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.43 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.23810 0.19048 50 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401602 -3.6390449 -3.6346762 -3.6335779 -3.6273049 -3.6270614 -2.1732822 -2.1732449 -2.1730699 -2.1730632 -2.1729060 -2.1729018 -2.1724573 -2.1724449 -2.1717260 -2.1716469 -1.8257877 -0.6298646 -0.6170055 -0.6128656 -0.4045736 -0.3846744 0.0173765 0.0377741 0.1223202 0.1358099 0.1423546 0.1524361 0.1649874 0.1725670 0.2123541 0.2177279 0.2260795 0.2391727 0.3536344 0.3746060 0.4166796 0.4218212 0.7232981 0.7368811 0.7709721 0.8113905 0.8767712 0.9127174 0.9676792 1.0494940 1.0558496 1.0652694 1.0986953 1.1361823 1.2035310 1.2300258 1.2937748 1.3403095 1.3603997 1.4742664 1.5128615 1.5418562 1.6170145 1.6336708 1.6614532 1.6784268 1.7686591 1.7931308 1.8142557 1.8338494 1.8550383 1.9531430 1.9940730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.57000000000002 walltime hamilt nach barrier 0.239279031753540 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.28571 0.19048 51 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402551 -3.6399373 -3.6338153 -3.6335019 -3.6272156 -3.6271461 -2.1732538 -2.1732310 -2.1731075 -2.1730900 -2.1729096 -2.1728946 -2.1724599 -2.1724463 -2.1717032 -2.1716386 -1.8255249 -0.6295900 -0.6196131 -0.6121359 -0.3915676 -0.3838830 0.0145127 0.0218340 0.1364667 0.1456525 0.1475216 0.1575422 0.1685304 0.1703800 0.2027904 0.2120293 0.2312783 0.2409595 0.3339316 0.3563341 0.3922086 0.4002907 0.7094649 0.7291144 0.7664129 0.8063891 0.8820729 0.9052517 0.9678218 1.0532911 1.1001021 1.1084955 1.1149248 1.1236791 1.2347708 1.2616855 1.2853672 1.3706742 1.4350714 1.4691572 1.5359814 1.5755963 1.5903777 1.6247123 1.6258819 1.6416142 1.7673505 1.8081546 1.8323731 1.8526882 1.8718736 1.9491657 1.9872521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.59000000000000 walltime hamilt nach barrier 0.235976934432983 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.31 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.73 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.07 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.33333 0.19048 52 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405797 -3.6403236 -3.6334468 -3.6331950 -3.6272064 -3.6271509 -2.1732125 -2.1732072 -2.1731049 -2.1730949 -2.1729050 -2.1728778 -2.1724443 -2.1724123 -2.1716960 -2.1715994 -1.8253370 -0.6285289 -0.6221934 -0.6116932 -0.3839886 -0.3814727 0.0109110 0.0143411 0.1465591 0.1479020 0.1511767 0.1547617 0.1722861 0.1818573 0.1917966 0.2147355 0.2379354 0.2439922 0.3188171 0.3317609 0.3703021 0.3867507 0.7007717 0.7337696 0.7667193 0.8082576 0.8782071 0.8924822 0.9466561 1.0572857 1.0982434 1.1089751 1.1647168 1.1840667 1.2515575 1.2684027 1.3117817 1.3938159 1.4549355 1.4907421 1.5119385 1.5640832 1.6108764 1.6205144 1.6392981 1.6463972 1.7527341 1.8126365 1.8323845 1.8606449 1.8704796 1.9255491 1.9762399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 685 2 allocate phsc 0.0 MB dimensions 685 cputime hamilt nach barrier 1.50000000000000 walltime hamilt nach barrier 0.233314990997314 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1691.68 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.26 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.57 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.38095 0.19048 53 MATRIX SIZE 685 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409169 -3.6403589 -3.6334181 -3.6328717 -3.6272377 -3.6271174 -2.1731892 -2.1731754 -2.1731128 -2.1730889 -2.1728990 -2.1728694 -2.1724573 -2.1724482 -2.1716889 -2.1716068 -1.8252391 -0.6268876 -0.6245779 -0.6114892 -0.3833619 -0.3768735 0.0054056 0.0150417 0.1470311 0.1481870 0.1509225 0.1638074 0.1738515 0.1826584 0.1855799 0.2248404 0.2410255 0.2480783 0.3046966 0.3195359 0.3535508 0.3813937 0.6961026 0.7475227 0.7624918 0.8124374 0.8637613 0.8934827 0.9266411 1.0666700 1.0881112 1.1094741 1.2032757 1.2316463 1.2436006 1.2912463 1.3269443 1.4112655 1.4229052 1.4755480 1.5088126 1.5583837 1.6296934 1.6436076 1.6634782 1.6917074 1.7379588 1.7833460 1.8010446 1.8581899 1.8739999 1.9332356 1.9465030 1.9658013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 709 2 allocate phsc 0.0 MB dimensions 709 cputime hamilt nach barrier 1.41000000000000 walltime hamilt nach barrier 0.235808849334717 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.01 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1875.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 731.08 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.85 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.85714 0.19048 54 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401018 -3.6395636 -3.6340554 -3.6335274 -3.6278632 -3.6265402 -2.1734457 -2.1733598 -2.1729876 -2.1729661 -2.1729239 -2.1729014 -2.1724031 -2.1723434 -2.1717912 -2.1717312 -1.8274814 -0.6204481 -0.6150464 -0.6101415 -0.4839767 -0.3874800 0.0273836 0.0652422 0.0803388 0.0927698 0.1148113 0.1704054 0.1803396 0.2251190 0.2520405 0.2542920 0.2689924 0.2942957 0.3686735 0.4677364 0.4968445 0.5392406 0.6842310 0.7361446 0.7562363 0.8096125 0.8531359 0.8836574 0.9126460 0.9752681 0.9869842 1.0149309 1.0574396 1.0829637 1.1446923 1.1953017 1.2404848 1.3252874 1.3693266 1.4170375 1.4357012 1.4467794 1.5358877 1.5623750 1.6671298 1.6702355 1.7194166 1.7617054 1.7864858 1.7983455 1.8320573 1.9007671 1.9080251 1.9568688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.70999999999998 walltime hamilt nach barrier 0.247137784957886 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.36 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.22 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 741.59 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.90 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.90476 0.19048 55 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402677 -3.6395454 -3.6340695 -3.6333599 -3.6278807 -3.6265232 -2.1734512 -2.1733358 -2.1729868 -2.1729744 -2.1729218 -2.1728837 -2.1723906 -2.1723486 -2.1718106 -2.1717373 -1.8275345 -0.6207532 -0.6127960 -0.6114795 -0.4863793 -0.3875082 0.0250106 0.0638587 0.0798753 0.0957630 0.1116198 0.1721468 0.1833481 0.2261989 0.2538276 0.2540568 0.2712314 0.3141725 0.3495982 0.4834807 0.5094578 0.5154574 0.6955195 0.7296003 0.7521799 0.8108602 0.8276705 0.8796860 0.9106008 0.9822307 0.9846534 1.0164463 1.0659448 1.1026811 1.1537510 1.2086699 1.2288279 1.3026097 1.3863695 1.3977299 1.4365999 1.4466637 1.5104207 1.5766389 1.6689246 1.6794875 1.7180093 1.7388812 1.7760338 1.8107755 1.8215050 1.8938422 1.9483541 1.9515888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.61000000000001 walltime hamilt nach barrier 0.242155075073242 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.80 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.67 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.23810 0.00000 0.23810 56 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6393367 -3.6392720 -3.6343641 -3.6343006 -3.6277425 -3.6266524 -2.1734371 -2.1733340 -2.1729713 -2.1729553 -2.1729387 -2.1729011 -2.1723596 -2.1723557 -2.1717621 -2.1717097 -1.8271180 -0.6220314 -0.6184459 -0.6090334 -0.4667913 -0.3878461 0.0415994 0.0689945 0.0810524 0.0922115 0.1294288 0.1466507 0.1661673 0.2191722 0.2409918 0.2493812 0.2509208 0.2560656 0.4099873 0.4180207 0.4826120 0.5454316 0.7030985 0.7409495 0.7668805 0.8517002 0.8889099 0.9249899 0.9419907 0.9624328 0.9755412 0.9921752 1.0272162 1.0401830 1.0865473 1.2050409 1.2601294 1.3459833 1.3857644 1.4337672 1.4533710 1.4668020 1.5585834 1.5790998 1.6145639 1.6865470 1.7269857 1.7859021 1.8096826 1.8113497 1.8650496 1.9054742 1.9480661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.68000000000001 walltime hamilt nach barrier 0.245335102081299 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 802.10 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.47 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.04762 0.23810 57 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6394014 -3.6384299 -3.6352145 -3.6342536 -3.6276529 -3.6267366 -2.1734111 -2.1733180 -2.1730036 -2.1729691 -2.1729598 -2.1729082 -2.1724282 -2.1724014 -2.1717552 -2.1716944 -1.8268731 -0.6254431 -0.6171351 -0.6092017 -0.4548468 -0.3881361 0.0438947 0.0705873 0.0864949 0.0972027 0.1274914 0.1384746 0.1595735 0.2146925 0.2332922 0.2346664 0.2440114 0.2514293 0.4013853 0.4217204 0.4750298 0.5300094 0.7267573 0.7549917 0.7651676 0.8688819 0.8966478 0.9080904 0.9283392 0.9558716 0.9784449 0.9870547 1.0482857 1.0568088 1.0821882 1.2327738 1.2600280 1.3020141 1.3974451 1.4439082 1.4652108 1.4990987 1.5487669 1.5711126 1.6142506 1.7095849 1.7399435 1.7750746 1.8203078 1.8316374 1.9081069 1.9226575 1.9603110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.71000000000001 walltime hamilt nach barrier 0.242601156234741 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.130 875.72 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.53 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 1.0 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.09524 0.23810 58 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6395128 -3.6373931 -3.6362625 -3.6341618 -3.6275463 -3.6268368 -2.1733889 -2.1732911 -2.1730082 -2.1729900 -2.1729362 -2.1728983 -2.1724340 -2.1724136 -2.1717521 -2.1716852 -1.8265846 -0.6282274 -0.6157309 -0.6102347 -0.4405698 -0.3884513 0.0375577 0.0752166 0.0920620 0.1056880 0.1143441 0.1483600 0.1542768 0.2041956 0.2254281 0.2270716 0.2380940 0.2449540 0.3900637 0.4206685 0.4642994 0.5020310 0.7373652 0.7667486 0.7997773 0.8574674 0.8702944 0.8934427 0.9205684 0.9466146 0.9737294 1.0095788 1.0853976 1.1058909 1.1148224 1.2285079 1.2508880 1.2856699 1.3984569 1.4365739 1.4914355 1.5147058 1.5472082 1.5758655 1.6368710 1.7157460 1.7546045 1.7796436 1.8398559 1.8522945 1.8712685 1.9181807 1.9634642 1.9845962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.72000000000000 walltime hamilt nach barrier 0.242140054702759 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.44 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.73 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.22 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.14286 0.23810 59 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396328 -3.6373896 -3.6362853 -3.6340636 -3.6274323 -3.6269429 -2.1733318 -2.1732646 -2.1730304 -2.1730058 -2.1729151 -2.1728900 -2.1724471 -2.1724266 -2.1717311 -2.1716504 -1.8262793 -0.6300965 -0.6144379 -0.6119639 -0.4251718 -0.3887674 0.0291086 0.0634325 0.1024539 0.1162910 0.1205808 0.1499524 0.1577981 0.1897338 0.2195647 0.2231956 0.2343796 0.2367837 0.3805688 0.4111062 0.4496887 0.4701463 0.7307312 0.7714103 0.8159881 0.8337078 0.8554613 0.9003734 0.9271407 0.9523232 0.9943411 1.0445838 1.1095348 1.1269436 1.1556083 1.2022902 1.2624539 1.3083305 1.3948127 1.4243534 1.4919819 1.5322385 1.5677023 1.5952416 1.6593040 1.7258675 1.7378713 1.7960320 1.7995241 1.8556575 1.8809611 1.9148752 1.9510136 1.9903910 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.49000000000001 walltime hamilt nach barrier 0.210993051528931 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.19048 0.23810 60 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6397504 -3.6384954 -3.6352065 -3.6339676 -3.6273221 -3.6270479 -2.1732936 -2.1732680 -2.1730650 -2.1730457 -2.1729050 -2.1728937 -2.1724526 -2.1724420 -2.1717322 -2.1716569 -1.8259846 -0.6309197 -0.6142146 -0.6133897 -0.4100197 -0.3890745 0.0226828 0.0451557 0.1167716 0.1280535 0.1344092 0.1469754 0.1640724 0.1761834 0.2166002 0.2191447 0.2277507 0.2353194 0.3683499 0.3964437 0.4317532 0.4390607 0.7244119 0.7545283 0.7829491 0.8216696 0.8865728 0.9115171 0.9433014 0.9908853 1.0242252 1.0610428 1.0961679 1.1338182 1.1818767 1.2108610 1.3134270 1.3272807 1.3700623 1.4658770 1.5027476 1.5188616 1.6013685 1.6162855 1.6392581 1.6732507 1.7550102 1.7789627 1.8135747 1.8451575 1.8868845 1.9306500 1.9803675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.57000000000002 walltime hamilt nach barrier 0.236730813980103 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.63 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.86 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.23810 0.23810 61 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398544 -3.6394794 -3.6342509 -3.6338821 -3.6272229 -3.6271415 -2.1732702 -2.1732572 -2.1730689 -2.1730667 -2.1729047 -2.1728910 -2.1724539 -2.1724378 -2.1717108 -2.1716413 -1.8257259 -0.6307027 -0.6168158 -0.6126406 -0.3965467 -0.3893427 0.0196840 0.0292248 0.1303713 0.1392538 0.1440694 0.1497898 0.1653994 0.1674835 0.2094152 0.2171520 0.2282551 0.2374702 0.3516711 0.3766135 0.4090928 0.4164907 0.7208816 0.7333115 0.7698384 0.8137450 0.8953474 0.9141474 0.9623771 1.0346897 1.0526531 1.0711014 1.0973892 1.1164927 1.2097726 1.2604494 1.3020052 1.3473246 1.4266752 1.4758287 1.5312302 1.5424261 1.5663484 1.6121743 1.6186488 1.6425508 1.7539370 1.8023830 1.8323576 1.8393088 1.8759250 1.9677597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.56999999999999 walltime hamilt nach barrier 0.236880064010620 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.18 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.65 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.28571 0.23810 62 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402557 -3.6399360 -3.6338151 -3.6335011 -3.6272155 -3.6271460 -2.1732428 -2.1732389 -2.1730935 -2.1730894 -2.1729085 -2.1728876 -2.1724511 -2.1724243 -2.1717039 -2.1716307 -1.8255248 -0.6295661 -0.6196085 -0.6121718 -0.3897883 -0.3857874 0.0172419 0.0200419 0.1404323 0.1437096 0.1482957 0.1523127 0.1657588 0.1729032 0.2003563 0.2157489 0.2353468 0.2408419 0.3352544 0.3521231 0.3851682 0.4033437 0.7172009 0.7243248 0.7692085 0.8121687 0.8918702 0.9045476 0.9571815 1.0319958 1.0906443 1.1016702 1.1137890 1.1342283 1.2415049 1.2782940 1.3072279 1.3678847 1.4497124 1.4900082 1.5078551 1.5591064 1.5815000 1.5897418 1.6342582 1.6426057 1.7597636 1.8102469 1.8286220 1.8514253 1.8799216 1.9156285 1.9928913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.39000000000001 walltime hamilt nach barrier 0.229115962982178 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.25 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.85 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.45 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.33333 0.23810 63 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407506 -3.6399881 -3.6337720 -3.6330246 -3.6272620 -3.6270965 -2.1732232 -2.1731964 -2.1730995 -2.1730826 -2.1729102 -2.1728754 -2.1724527 -2.1724393 -2.1717000 -2.1716100 -1.8253975 -0.6277159 -0.6224179 -0.6119270 -0.3899189 -0.3791387 0.0101116 0.0216912 0.1412662 0.1455133 0.1488867 0.1570169 0.1700828 0.1807994 0.1913072 0.2202185 0.2395262 0.2440330 0.3226462 0.3350049 0.3637114 0.3960208 0.7082153 0.7358592 0.7669907 0.8175617 0.8740238 0.9033547 0.9368367 1.0408908 1.0829234 1.0984082 1.1689098 1.1949671 1.2571642 1.2771779 1.3152025 1.3876459 1.4056090 1.4847868 1.5167477 1.5372719 1.6130438 1.6158293 1.6656300 1.6817184 1.7571244 1.7814846 1.8111007 1.8378789 1.8779035 1.9207261 1.9509002 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 688 2 allocate phsc 0.0 MB dimensions 688 cputime hamilt nach barrier 1.65000000000001 walltime hamilt nach barrier 0.234925985336304 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.23 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.65 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.18 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.38095 0.23810 64 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409208 -3.6400054 -3.6337578 -3.6328610 -3.6272785 -3.6270800 -2.1732035 -2.1731778 -2.1731141 -2.1730961 -2.1729076 -2.1728808 -2.1724592 -2.1724476 -2.1717074 -2.1716251 -1.8253539 -0.6258720 -0.6245742 -0.6118532 -0.3899861 -0.3768496 0.0077005 0.0226393 0.1407459 0.1449345 0.1490962 0.1600415 0.1749640 0.1824058 0.1859895 0.2238752 0.2408498 0.2453572 0.3134800 0.3365481 0.3511952 0.3936784 0.7052056 0.7475063 0.7599772 0.8217397 0.8657191 0.9046362 0.9248823 1.0493373 1.0737953 1.0985964 1.2021516 1.2345569 1.2384103 1.2937965 1.2995630 1.3746708 1.4085133 1.4855801 1.4867369 1.5545699 1.6248668 1.6593747 1.6631305 1.6960161 1.7408301 1.7738356 1.8037048 1.8345167 1.8696797 1.9203253 1.9621836 1.9764563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 709 2 allocate phsc 0.0 MB dimensions 709 cputime hamilt nach barrier 1.26999999999998 walltime hamilt nach barrier 0.161952018737793 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.01 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1875.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 766.45 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.56 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.80952 0.23810 65 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399365 -3.6392366 -3.6343891 -3.6337014 -3.6278072 -3.6265923 -2.1734750 -2.1733421 -2.1729799 -2.1729648 -2.1729364 -2.1729024 -2.1724111 -2.1723683 -2.1717680 -2.1717342 -1.8272959 -0.6196232 -0.6182327 -0.6098556 -0.4753962 -0.3876206 0.0351114 0.0681099 0.0785379 0.0932719 0.1216572 0.1583308 0.1745326 0.2224230 0.2469951 0.2546152 0.2572600 0.2738855 0.3857336 0.4408842 0.4877520 0.5376917 0.6996506 0.7418456 0.7726771 0.8256070 0.8772630 0.9137567 0.9142759 0.9660699 0.9744814 0.9998531 1.0340853 1.0673183 1.1270565 1.1928663 1.2439557 1.3373445 1.3782753 1.4354939 1.4577223 1.4641883 1.5441533 1.5740152 1.6358343 1.6586529 1.7124951 1.7602682 1.7962031 1.8293364 1.8381697 1.8880992 1.9353594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 708 2 allocate phsc 0.0 MB dimensions 708 cputime hamilt nach barrier 1.53000000000000 walltime hamilt nach barrier 0.242175102233887 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1971.64 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 775.73 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.61 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.85714 0.23810 66 MATRIX SIZE 708 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402655 -3.6392011 -3.6344179 -3.6333720 -3.6278416 -3.6265608 -2.1734515 -2.1733284 -2.1730019 -2.1729633 -2.1729338 -2.1728937 -2.1723994 -2.1723684 -2.1717906 -2.1717515 -1.8273895 -0.6201234 -0.6149836 -0.6115964 -0.4799066 -0.3874956 0.0309404 0.0665070 0.0771573 0.0976141 0.1160747 0.1624881 0.1802059 0.2248423 0.2503537 0.2553964 0.2604583 0.2981301 0.3581230 0.4663223 0.4908603 0.5139842 0.7141440 0.7476122 0.7695009 0.8182444 0.8582839 0.8793087 0.9064735 0.9677633 0.9878025 1.0012205 1.0443583 1.0954159 1.1411185 1.2159826 1.2236561 1.3057963 1.3896051 1.4252344 1.4633819 1.4821112 1.5163096 1.5750772 1.6312545 1.6639199 1.6991753 1.7442691 1.7880623 1.7996506 1.8261935 1.9199383 1.9560525 1.9971666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.37000000000000 walltime hamilt nach barrier 0.232892036437988 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1946.68 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 753.55 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.68 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.00000 0.28571 67 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6389810 -3.6388944 -3.6347515 -3.6346668 -3.6276599 -3.6267312 -2.1734200 -2.1733380 -2.1730129 -2.1729653 -2.1729570 -2.1729061 -2.1724246 -2.1723978 -2.1717558 -2.1717249 -1.8269037 -0.6255409 -0.6173252 -0.6087208 -0.4555380 -0.3888127 0.0451646 0.0688118 0.0869628 0.0950725 0.1301813 0.1383014 0.1581246 0.2155773 0.2335046 0.2375284 0.2401089 0.2532837 0.4027991 0.4286392 0.4727759 0.5406745 0.7197907 0.7427237 0.7535538 0.8732597 0.9119332 0.9192161 0.9327480 0.9455806 0.9692170 1.0247902 1.0291883 1.0517931 1.0702253 1.2281462 1.2619761 1.3126261 1.3857593 1.4241034 1.4633983 1.4845508 1.5657381 1.5730760 1.6075102 1.7016720 1.7690287 1.7906530 1.8113350 1.8197657 1.8978148 1.9391643 1.9531452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.68000000000001 walltime hamilt nach barrier 0.245718955993652 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1737.14 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.30 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.43 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.04762 0.28571 68 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6390437 -3.6379676 -3.6356850 -3.6346195 -3.6275611 -3.6268251 -2.1733869 -2.1733279 -2.1730117 -2.1729869 -2.1729457 -2.1729027 -2.1724584 -2.1724184 -2.1717637 -2.1717115 -1.8266731 -0.6286117 -0.6160739 -0.6088921 -0.4430926 -0.3899531 0.0413140 0.0718366 0.0924574 0.1008328 0.1177238 0.1480246 0.1510072 0.2097166 0.2254144 0.2265329 0.2338705 0.2475078 0.3929443 0.4395787 0.4642057 0.5249347 0.7262488 0.7537604 0.7672598 0.8772061 0.8920439 0.9074104 0.9275670 0.9523884 0.9750998 0.9886611 1.0534986 1.0805972 1.1149510 1.2277219 1.2696461 1.2979095 1.3835861 1.4180188 1.4761264 1.5027241 1.5515551 1.5806621 1.6196279 1.7317599 1.7451503 1.8008308 1.8264133 1.8456444 1.8726056 1.9216839 1.9823318 1.9988100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.66000000000000 walltime hamilt nach barrier 0.239348888397217 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.43 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.09524 0.28571 69 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6391582 -3.6368816 -3.6367820 -3.6345221 -3.6274500 -3.6269292 -2.1733476 -2.1732789 -2.1730241 -2.1729928 -2.1729262 -2.1728886 -2.1724425 -2.1724278 -2.1717468 -2.1716725 -1.8264171 -0.6307791 -0.6148679 -0.6099353 -0.4290572 -0.3913226 0.0339286 0.0655478 0.1004916 0.1098747 0.1181622 0.1457631 0.1578305 0.1962329 0.2185250 0.2238893 0.2291708 0.2398819 0.3869225 0.4357095 0.4532541 0.4963428 0.7194663 0.7738532 0.8061798 0.8507962 0.8558704 0.9026374 0.9276623 0.9535341 0.9731819 1.0239834 1.0783551 1.1215822 1.1410473 1.2082213 1.2638970 1.3174959 1.4004999 1.4047708 1.4983131 1.5117062 1.5485464 1.5850848 1.6397154 1.7285618 1.7464713 1.7789647 1.8000576 1.8486344 1.8860669 1.9448027 1.9592498 1.9978036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.45000000000002 walltime hamilt nach barrier 0.206376075744629 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.14286 0.28571 70 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6392766 -3.6379100 -3.6357750 -3.6344225 -3.6273355 -3.6270377 -2.1733068 -2.1732686 -2.1730436 -2.1730222 -2.1729107 -2.1728962 -2.1724447 -2.1724310 -2.1717279 -2.1716523 -1.8261592 -0.6318529 -0.6138629 -0.6117066 -0.4146867 -0.3928375 0.0276790 0.0506294 0.1124245 0.1207980 0.1278810 0.1420797 0.1650744 0.1816429 0.2158753 0.2210503 0.2273253 0.2330630 0.3803954 0.4209919 0.4410765 0.4628020 0.7143045 0.7741658 0.8078224 0.8307570 0.8593647 0.9187233 0.9341684 0.9534150 0.9995063 1.0547885 1.0977490 1.1174083 1.1734936 1.1845750 1.3154288 1.3172287 1.3867026 1.4555946 1.4908221 1.5228070 1.5780483 1.5876463 1.6251074 1.6709712 1.7547388 1.7675960 1.7995712 1.8681079 1.8994353 1.9295778 1.9770669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.64000000000001 walltime hamilt nach barrier 0.238807201385498 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.44 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.12 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.21 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.19048 0.28571 71 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393875 -3.6389651 -3.6347457 -3.6343291 -3.6272294 -3.6271384 -2.1732803 -2.1732713 -2.1730620 -2.1730496 -2.1729033 -2.1728885 -2.1724542 -2.1724524 -2.1717095 -2.1716419 -1.8259222 -0.6317890 -0.6140517 -0.6131350 -0.4013096 -0.3943780 0.0246696 0.0358779 0.1244694 0.1320981 0.1390690 0.1404088 0.1668808 0.1702769 0.2145307 0.2195323 0.2249313 0.2337001 0.3690896 0.3997631 0.4275677 0.4316214 0.7122028 0.7594079 0.7788748 0.8210206 0.8995629 0.9205338 0.9491136 0.9846054 1.0355606 1.0451281 1.0960151 1.1143438 1.1796431 1.2408464 1.3170964 1.3250821 1.4297661 1.4787808 1.5216678 1.5235754 1.5542927 1.5899474 1.6066085 1.6409436 1.7405047 1.7959096 1.8073376 1.8624193 1.8897236 1.9653158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.63999999999999 walltime hamilt nach barrier 0.241957187652588 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.23810 0.28571 72 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398539 -3.6394801 -3.6342510 -3.6338825 -3.6272234 -3.6271413 -2.1732726 -2.1732591 -2.1730774 -2.1730746 -2.1729068 -2.1728881 -2.1724540 -2.1724492 -2.1717131 -2.1716414 -1.8257259 -0.6306766 -0.6168119 -0.6126814 -0.3957984 -0.3901550 0.0232984 0.0260562 0.1329403 0.1387602 0.1435254 0.1465371 0.1656318 0.1674994 0.2076764 0.2183133 0.2316977 0.2377596 0.3533556 0.3745606 0.4022284 0.4192922 0.7121492 0.7418853 0.7723315 0.8154528 0.9119073 0.9160857 0.9557405 1.0111771 1.0495987 1.0808014 1.0965630 1.1032957 1.2160190 1.2874242 1.3037803 1.3423241 1.4490374 1.4811861 1.5071242 1.5376758 1.5624181 1.5752332 1.6270909 1.6433933 1.7457142 1.8066059 1.8284227 1.8509007 1.8754755 1.9362075 1.9984587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.57999999999998 walltime hamilt nach barrier 0.240331888198853 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.28571 0.28571 73 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404968 -3.6395466 -3.6341948 -3.6332613 -3.6272841 -3.6270784 -2.1732601 -2.1732281 -2.1731028 -2.1730673 -2.1729133 -2.1728897 -2.1724625 -2.1724270 -2.1717094 -2.1716196 -1.8255859 -0.6287146 -0.6198139 -0.6124433 -0.3968891 -0.3822256 0.0156679 0.0285616 0.1339441 0.1412345 0.1450923 0.1519397 0.1686206 0.1731592 0.2003358 0.2193701 0.2376772 0.2421625 0.3400533 0.3516918 0.3798167 0.4115201 0.7132408 0.7348508 0.7721259 0.8164549 0.8960938 0.9155494 0.9461044 1.0148883 1.0781289 1.0866139 1.1161295 1.1474496 1.2451704 1.2845922 1.3174759 1.3624814 1.3955121 1.4904923 1.5087412 1.5289433 1.5817929 1.5920616 1.6611559 1.6819222 1.7610123 1.7815614 1.8186672 1.8380509 1.8750996 1.9086445 1.9601827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.61999999999998 walltime hamilt nach barrier 0.242321968078613 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.44 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.33333 0.28571 74 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408324 -3.6395814 -3.6341650 -3.6329371 -3.6273171 -3.6270449 -2.1732332 -2.1731961 -2.1731072 -2.1730821 -2.1729252 -2.1728839 -2.1724543 -2.1724422 -2.1717196 -2.1716299 -1.8255132 -0.6262466 -0.6227774 -0.6123486 -0.3974890 -0.3781223 0.0116012 0.0312151 0.1327823 0.1417396 0.1439701 0.1553267 0.1762548 0.1775966 0.1934641 0.2220038 0.2401675 0.2441565 0.3289422 0.3477463 0.3606936 0.4074130 0.7117329 0.7430163 0.7642144 0.8232557 0.8831334 0.9155069 0.9285874 1.0296537 1.0660696 1.0854397 1.1616629 1.2085969 1.2459185 1.2668277 1.3095068 1.3486698 1.3938605 1.4821600 1.5019347 1.5441192 1.6073915 1.6284415 1.6653499 1.6852984 1.7477282 1.7821422 1.8115675 1.8325233 1.8699181 1.9153053 1.9599697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.72999999999999 walltime hamilt nach barrier 0.245568990707397 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1836.39 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 674.23 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.98 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.76190 0.28571 75 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6397004 -3.6388555 -3.6347787 -3.6339443 -3.6277365 -3.6266578 -2.1734470 -2.1733131 -2.1729843 -2.1729592 -2.1729427 -2.1729000 -2.1723881 -2.1723794 -2.1717572 -2.1717175 -1.8270870 -0.6219188 -0.6184084 -0.6095317 -0.4653085 -0.3879599 0.0421464 0.0675793 0.0821330 0.0947181 0.1296135 0.1428999 0.1673836 0.2185960 0.2406586 0.2445390 0.2543278 0.2587701 0.4034386 0.4190839 0.4786797 0.5351792 0.7157688 0.7434518 0.7679534 0.8494298 0.8931996 0.9096774 0.9481351 0.9545081 0.9824433 0.9934252 1.0153585 1.0613143 1.1101057 1.2056153 1.2421019 1.3250926 1.3850652 1.4414726 1.4611725 1.4857468 1.5596016 1.5673586 1.6131338 1.6831558 1.7249425 1.7656995 1.7919398 1.8543246 1.8754292 1.8870590 1.9652214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.44000000000000 walltime hamilt nach barrier 0.231944084167480 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.36 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.47 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.80952 0.28571 76 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401858 -3.6388046 -3.6348209 -3.6334616 -3.6277857 -3.6266103 -2.1734577 -2.1733181 -2.1729903 -2.1729390 -2.1729374 -2.1728904 -2.1724179 -2.1723844 -2.1717589 -2.1717073 -1.8272048 -0.6193443 -0.6180032 -0.6113196 -0.4715480 -0.3874340 0.0375992 0.0668592 0.0788722 0.0988461 0.1225013 0.1496577 0.1752853 0.2220112 0.2455733 0.2496926 0.2566336 0.2784131 0.3720367 0.4417834 0.4808098 0.5132884 0.7283081 0.7533526 0.7871330 0.8237929 0.8730515 0.8982604 0.9197856 0.9580355 0.9781127 0.9979620 1.0264633 1.0868590 1.1376708 1.2136083 1.2194113 1.3056858 1.3924436 1.4486481 1.4759853 1.5071053 1.5360580 1.5692553 1.6236262 1.6365008 1.7089778 1.7439907 1.7773118 1.8009562 1.8716816 1.9346723 1.9612690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.41000000000000 walltime hamilt nach barrier 0.231910943984985 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.36 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.98 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.85714 0.28571 77 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6403533 -3.6387874 -3.6348356 -3.6332949 -3.6278037 -3.6265944 -2.1734397 -2.1733071 -2.1729998 -2.1729508 -2.1729380 -2.1728908 -2.1724007 -2.1723765 -2.1717878 -2.1717046 -1.8272455 -0.6195328 -0.6155112 -0.6131960 -0.4736938 -0.3872565 0.0357567 0.0664217 0.0777333 0.1017606 0.1191163 0.1516486 0.1780273 0.2236085 0.2473417 0.2520897 0.2565527 0.2923174 0.3535680 0.4625154 0.4738431 0.4991065 0.7385881 0.7630593 0.7832633 0.8286792 0.8587448 0.8923325 0.8958959 0.9611572 0.9819190 1.0001662 1.0344780 1.1022011 1.1332647 1.2099818 1.2351841 1.2879728 1.4081766 1.4425179 1.4958837 1.4978776 1.5186158 1.5887367 1.6002744 1.6626213 1.6719479 1.7336669 1.7785029 1.7802331 1.8681645 1.9372666 1.9953801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.26999999999998 walltime hamilt nach barrier 0.223397970199585 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.00000 0.33333 78 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6385758 -3.6384698 -3.6351842 -3.6350787 -3.6275655 -3.6268200 -2.1733847 -2.1733175 -2.1729971 -2.1729755 -2.1729411 -2.1728887 -2.1724488 -2.1724086 -2.1717552 -2.1716839 -1.8267034 -0.6287257 -0.6162342 -0.6084276 -0.4438222 -0.3905665 0.0429694 0.0693780 0.0935299 0.0989960 0.1192069 0.1479341 0.1495997 0.2122803 0.2254265 0.2258650 0.2317346 0.2493678 0.3955616 0.4470138 0.4618822 0.5351005 0.7195320 0.7436201 0.7538582 0.8835255 0.9013112 0.9171298 0.9380719 0.9427765 0.9722569 1.0160035 1.0268121 1.0749772 1.1145622 1.2225214 1.2746191 1.3021002 1.3689314 1.4021348 1.4649388 1.4947198 1.5763539 1.5876640 1.6066924 1.7267580 1.7701644 1.7862041 1.8266351 1.8501586 1.8790822 1.9150219 1.9942871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.31000000000000 walltime hamilt nach barrier 0.225335836410522 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.04762 0.33333 79 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6386349 -3.6374796 -3.6361805 -3.6350331 -3.6274601 -3.6269213 -2.1733501 -2.1733124 -2.1730092 -2.1729941 -2.1729370 -2.1728942 -2.1724619 -2.1724271 -2.1717546 -2.1716776 -1.8265050 -0.6312053 -0.6151616 -0.6086315 -0.4314638 -0.3929170 0.0374372 0.0649653 0.1003731 0.1055243 0.1179330 0.1423106 0.1580773 0.2035265 0.2176932 0.2197424 0.2266581 0.2422607 0.3917968 0.4510570 0.4581425 0.5185572 0.7094255 0.7635122 0.7738177 0.8675356 0.8810478 0.9001096 0.9397748 0.9570584 0.9785997 1.0054575 1.0477045 1.1003049 1.1442000 1.2095612 1.2694638 1.3282757 1.3746748 1.3970411 1.4776556 1.5016714 1.5696994 1.5932750 1.6218829 1.7377803 1.7445077 1.7688276 1.8023635 1.8165640 1.9190586 1.9437672 1.9849465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.61000000000001 walltime hamilt nach barrier 0.242136001586914 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 635.89 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.09524 0.33333 80 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6387504 -3.6373037 -3.6363697 -3.6349325 -3.6273474 -3.6270298 -2.1733352 -2.1732911 -2.1730345 -2.1730111 -2.1729253 -2.1728938 -2.1724484 -2.1724454 -2.1717439 -2.1716791 -1.8262964 -0.6325809 -0.6142429 -0.6097200 -0.4182912 -0.3956471 0.0318802 0.0537377 0.1098444 0.1150099 0.1238501 0.1374436 0.1668013 0.1884246 0.2132587 0.2208128 0.2230390 0.2350240 0.3895854 0.4370293 0.4548650 0.4886325 0.7034954 0.7793351 0.8129381 0.8397814 0.8483991 0.8985342 0.9380712 0.9657271 0.9837571 1.0432681 1.0711126 1.1207832 1.1542933 1.1747660 1.3114035 1.3153360 1.3831685 1.4492123 1.4948087 1.5058473 1.5705067 1.5811180 1.6180433 1.6681657 1.7542864 1.7629200 1.7793547 1.8505139 1.9297705 1.9435463 1.9987365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.22000000000000 walltime hamilt nach barrier 0.157710075378418 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.88 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.39 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.14286 0.33333 81 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6388638 -3.6384054 -3.6352878 -3.6348335 -3.6272363 -3.6271357 -2.1732934 -2.1732811 -2.1730494 -2.1730274 -2.1729003 -2.1728945 -2.1724468 -2.1724454 -2.1717109 -2.1716636 -1.8260964 -0.6327509 -0.6135759 -0.6115710 -0.4055429 -0.3985340 0.0290172 0.0412609 0.1194567 0.1258984 0.1320152 0.1347831 0.1703302 0.1752627 0.2157679 0.2188504 0.2218452 0.2320642 0.3842799 0.4188011 0.4451271 0.4536473 0.7020549 0.7774155 0.8032361 0.8283244 0.8621700 0.9255418 0.9406690 0.9621496 1.0116606 1.0525250 1.0912634 1.1074779 1.1543749 1.2108668 1.3101100 1.3175266 1.4360301 1.4832871 1.5078945 1.5220191 1.5427167 1.5724622 1.5963308 1.6322756 1.7375954 1.7861491 1.7963221 1.8638606 1.9082888 1.9564604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.38000000000000 walltime hamilt nach barrier 0.228929042816162 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.18 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.19048 0.33333 82 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393862 -3.6389655 -3.6347450 -3.6343291 -3.6272299 -3.6271371 -2.1732890 -2.1732655 -2.1730517 -2.1730418 -2.1728983 -2.1728842 -2.1724493 -2.1724426 -2.1717056 -2.1716388 -1.8259221 -0.6317617 -0.6140488 -0.6131764 -0.4013534 -0.3943400 0.0281935 0.0322398 0.1259093 0.1331132 0.1380417 0.1385521 0.1673442 0.1696581 0.2134148 0.2187811 0.2270623 0.2354052 0.3723014 0.3969637 0.4209208 0.4356033 0.7028881 0.7683049 0.7782578 0.8210245 0.8999876 0.9352561 0.9513825 0.9815266 1.0257007 1.0465615 1.0922499 1.1036219 1.1841754 1.2649060 1.3022760 1.3250575 1.4521994 1.4820817 1.4995161 1.5166172 1.5539510 1.5647691 1.6200687 1.6392949 1.7338291 1.8052313 1.8095145 1.8607190 1.8912917 1.9573341 1.9926034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.29999999999998 walltime hamilt nach barrier 0.223461866378784 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.010 826.04 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.23810 0.33333 83 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401595 -3.6390445 -3.6346765 -3.6335773 -3.6273048 -3.6270612 -2.1732854 -2.1732431 -2.1730820 -2.1730581 -2.1729133 -2.1728858 -2.1724432 -2.1724304 -2.1717047 -2.1716387 -1.8257875 -0.6297883 -0.6169932 -0.6129906 -0.4036704 -0.3857601 0.0214299 0.0350373 0.1262640 0.1351073 0.1397020 0.1480207 0.1665038 0.1710552 0.2080291 0.2194177 0.2356747 0.2406121 0.3572202 0.3720396 0.3981061 0.4271530 0.7055231 0.7526686 0.7772589 0.8170866 0.9130267 0.9288899 0.9498372 0.9941894 1.0475139 1.0715042 1.0963802 1.1045733 1.2225797 1.2918018 1.3025849 1.3419864 1.3950552 1.4812800 1.4901643 1.5229335 1.5678193 1.5850184 1.6574614 1.6733382 1.7525216 1.7881428 1.8229499 1.8567319 1.8622412 1.9068947 1.9685913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.37000000000000 walltime hamilt nach barrier 0.227659225463867 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.73 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.43 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.28571 0.33333 84 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406533 -3.6390950 -3.6346329 -3.6330990 -3.6273520 -3.6270127 -2.1732655 -2.1732197 -2.1731021 -2.1730558 -2.1729195 -2.1728780 -2.1724574 -2.1724323 -2.1717034 -2.1716359 -1.8257026 -0.6271248 -0.6201866 -0.6129297 -0.4052236 -0.3803912 0.0165168 0.0398298 0.1240614 0.1362516 0.1382984 0.1538020 0.1690269 0.1777365 0.2029538 0.2213533 0.2398007 0.2442769 0.3467540 0.3542727 0.3807816 0.4217307 0.7099344 0.7476285 0.7720847 0.8216543 0.9053704 0.9253494 0.9344048 1.0093180 1.0644654 1.0711112 1.1118162 1.1576834 1.2395698 1.2659199 1.3100339 1.3317674 1.3834520 1.4788917 1.5077838 1.5367861 1.5824945 1.5902033 1.6691647 1.7005903 1.7455770 1.7653430 1.8231970 1.8446807 1.8700073 1.9136552 1.9519256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.62000000000000 walltime hamilt nach barrier 0.238386154174805 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.63 Mflops Seclr4(Backtransform (CPU)) : 0.010 811.72 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 0.33333 85 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6408225 -3.6391123 -3.6346167 -3.6329354 -3.6273677 -3.6269958 -2.1732405 -2.1732025 -2.1730818 -2.1730573 -2.1729111 -2.1728758 -2.1724633 -2.1724557 -2.1717163 -2.1716396 -1.8256737 -0.6248460 -0.6226309 -0.6129189 -0.4057705 -0.3785694 0.0148448 0.0420275 0.1229010 0.1360884 0.1379160 0.1553409 0.1703062 0.1832243 0.1996208 0.2224254 0.2396435 0.2461047 0.3409806 0.3522575 0.3721490 0.4198392 0.7119689 0.7522919 0.7625638 0.8269753 0.9019155 0.9232634 0.9242971 1.0259970 1.0511574 1.0705109 1.1365734 1.2121786 1.2258663 1.2288456 1.3107867 1.3184507 1.3932415 1.4830943 1.5118495 1.5466104 1.6080143 1.6147517 1.6445779 1.6555484 1.7432831 1.7816899 1.8214843 1.8607835 1.8710718 1.9140387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.53000000000000 walltime hamilt nach barrier 0.225180149078369 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.36 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.22 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 753.55 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.68 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.71429 0.33333 86 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6394012 -3.6384297 -3.6352146 -3.6342538 -3.6276545 -3.6267358 -2.1734115 -2.1733189 -2.1730222 -2.1729665 -2.1729636 -2.1728992 -2.1724345 -2.1724044 -2.1717557 -2.1716927 -1.8268730 -0.6253950 -0.6172917 -0.6092004 -0.4542327 -0.3887330 0.0446623 0.0681570 0.0884993 0.0972702 0.1270725 0.1384565 0.1593149 0.2140769 0.2332955 0.2343702 0.2438207 0.2547204 0.4044745 0.4213253 0.4687646 0.5316628 0.7291781 0.7378338 0.7614247 0.8691003 0.9015534 0.9167549 0.9294889 0.9557165 0.9780778 0.9979882 1.0532597 1.0668134 1.0943328 1.2215249 1.2498105 1.2933749 1.3791837 1.4355691 1.4613361 1.4959611 1.5572324 1.5843184 1.6067086 1.7091688 1.7473167 1.7844594 1.8101331 1.8485182 1.9006838 1.9196401 1.9630783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.5 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.69000000000000 walltime hamilt nach barrier 0.244109153747559 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2026.31 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.83 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.76190 0.33333 87 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400315 -3.6383648 -3.6352699 -3.6336254 -3.6277172 -3.6266741 -2.1734199 -2.1732892 -2.1729910 -2.1729533 -2.1729406 -2.1728847 -2.1724325 -2.1724025 -2.1717556 -2.1716956 -1.8269967 -0.6216223 -0.6181223 -0.6109602 -0.4617515 -0.3874881 0.0423352 0.0667352 0.0846243 0.1003390 0.1302864 0.1344164 0.1688870 0.2172764 0.2395631 0.2400398 0.2557845 0.2623089 0.3875366 0.4204667 0.4720727 0.5118528 0.7419680 0.7465540 0.7881351 0.8379988 0.8854085 0.8974414 0.9427225 0.9639642 0.9776991 0.9972249 1.0171469 1.0882525 1.1380651 1.2134292 1.2158829 1.2920560 1.3924820 1.4548476 1.4847369 1.5114462 1.5436548 1.5747229 1.6158463 1.6597483 1.7247987 1.7387334 1.7867106 1.8253075 1.9034317 1.9351964 1.9829697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.67000000000002 walltime hamilt nach barrier 0.244848966598511 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.30 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.08 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.80952 0.33333 88 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403622 -3.6383307 -3.6352998 -3.6332971 -3.6277507 -3.6266424 -2.1734429 -2.1733039 -2.1729852 -2.1729574 -2.1729451 -2.1728809 -2.1724323 -2.1723866 -2.1717619 -2.1716940 -1.8270619 -0.6188437 -0.6177557 -0.6134503 -0.4656935 -0.3868625 0.0399687 0.0658790 0.0825363 0.1046833 0.1245063 0.1381864 0.1741121 0.2204260 0.2431161 0.2446525 0.2570005 0.2774270 0.3592680 0.4427721 0.4652646 0.4930702 0.7518681 0.7671175 0.8001381 0.8255316 0.8639470 0.8941171 0.9315537 0.9555933 0.9618448 1.0096521 1.0319387 1.1029114 1.1360087 1.1975950 1.2399317 1.2762843 1.4150463 1.4637363 1.4937096 1.5246473 1.5352841 1.5797188 1.6040740 1.6424361 1.6839100 1.7336151 1.7654666 1.7805966 1.9063052 1.9588314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.71000000000004 walltime hamilt nach barrier 0.242453813552856 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.00000 0.38095 89 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6381310 -3.6380086 -3.6356521 -3.6355309 -3.6274634 -3.6269188 -2.1733711 -2.1733153 -2.1730203 -2.1729917 -2.1729452 -2.1728946 -2.1724754 -2.1724418 -2.1717620 -2.1716875 -1.8265351 -0.6313369 -0.6152926 -0.6081819 -0.4322606 -0.3934472 0.0390495 0.0633643 0.1013398 0.1039398 0.1180139 0.1409085 0.1581887 0.2091072 0.2142941 0.2173832 0.2262244 0.2439104 0.3955493 0.4500679 0.4644817 0.5285516 0.7022968 0.7556920 0.7601700 0.8769071 0.8817376 0.9116001 0.9352678 0.9703598 0.9862360 1.0015639 1.0364978 1.0954854 1.1418331 1.2061078 1.2720798 1.3395215 1.3439317 1.3907759 1.4653945 1.4964955 1.5949090 1.6006654 1.6129249 1.7395893 1.7550865 1.7652034 1.7918720 1.8081444 1.9268153 1.9516274 1.9910826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.64999999999998 walltime hamilt nach barrier 0.243102073669434 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 731.33 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.08 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.04762 0.38095 90 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6381854 -3.6369757 -3.6366908 -3.6354867 -3.6273537 -3.6270247 -2.1733546 -2.1733164 -2.1730258 -2.1730050 -2.1729344 -2.1728842 -2.1724731 -2.1724509 -2.1717524 -2.1716801 -1.8263838 -0.6330384 -0.6144961 -0.6084441 -0.4206076 -0.3973170 0.0348332 0.0546592 0.1090335 0.1112502 0.1220336 0.1338204 0.1683266 0.1960486 0.2111272 0.2129497 0.2239527 0.2368785 0.3963823 0.4396428 0.4731007 0.5108174 0.6941947 0.7714135 0.7809427 0.8517992 0.8761010 0.8900317 0.9385092 0.9795933 0.9908707 1.0168534 1.0548654 1.1223092 1.1343216 1.1743781 1.3111161 1.3140878 1.3679967 1.4417911 1.4769752 1.4999066 1.5788664 1.5945297 1.6228652 1.6670823 1.7428612 1.7602292 1.7736079 1.8179344 1.9542900 1.9708487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.57999999999998 walltime hamilt nach barrier 0.238954067230225 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.12 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.09524 0.38095 91 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6382985 -3.6378127 -3.6358671 -3.6353844 -3.6272412 -3.6271338 -2.1733229 -2.1733074 -2.1730393 -2.1730156 -2.1729222 -2.1728939 -2.1724737 -2.1724536 -2.1717343 -2.1716628 -1.8262331 -0.6335042 -0.6139248 -0.6096074 -0.4089347 -0.4015341 0.0323468 0.0450436 0.1161158 0.1211675 0.1270156 0.1300043 0.1745401 0.1813508 0.2115334 0.2144940 0.2224561 0.2325956 0.3960767 0.4268180 0.4669573 0.4797121 0.6923796 0.7818790 0.8177590 0.8305955 0.8474445 0.8919712 0.9410869 0.9861216 0.9985447 1.0547663 1.0670475 1.1087411 1.1440843 1.1770810 1.3045048 1.3084526 1.4335741 1.4823683 1.5020130 1.5126147 1.5297913 1.5827082 1.5970482 1.6260942 1.7367991 1.7675792 1.7900760 1.8437022 1.9256707 1.9751958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.48000000000002 walltime hamilt nach barrier 0.222342014312744 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.88 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.39 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.14286 0.38095 92 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6388636 -3.6384046 -3.6352884 -3.6348332 -3.6272359 -3.6271362 -2.1732919 -2.1732750 -2.1730568 -2.1730242 -2.1729153 -2.1728914 -2.1724481 -2.1724452 -2.1717216 -2.1716500 -1.8260964 -0.6327260 -0.6136140 -0.6115695 -0.4060138 -0.3980320 0.0317441 0.0379868 0.1204213 0.1269827 0.1319599 0.1330111 0.1704950 0.1749129 0.2158082 0.2177562 0.2216096 0.2345385 0.3894570 0.4130565 0.4419228 0.4567705 0.6942339 0.7812972 0.8026119 0.8290644 0.8607359 0.9228822 0.9448696 0.9807059 1.0208883 1.0370621 1.0823405 1.1093836 1.1499854 1.2289811 1.2933952 1.3160370 1.4510359 1.4816104 1.4954550 1.5104376 1.5431578 1.5613825 1.6177828 1.6283640 1.7306941 1.7883646 1.8167241 1.8443718 1.9218681 1.9590742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.54000000000002 walltime hamilt nach barrier 0.235961198806763 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.94 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.19048 0.38095 93 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6397492 -3.6384944 -3.6352075 -3.6339671 -3.6273223 -3.6270485 -2.1733047 -2.1732459 -2.1730689 -2.1730340 -2.1729154 -2.1728897 -2.1724475 -2.1724329 -2.1717132 -2.1716602 -1.8259844 -0.6308419 -0.6142063 -0.6135179 -0.4097746 -0.3893496 0.0267989 0.0407077 0.1197632 0.1283913 0.1329159 0.1441248 0.1646418 0.1750956 0.2138506 0.2183207 0.2324440 0.2396543 0.3756105 0.3930997 0.4159384 0.4445327 0.6975804 0.7776289 0.7821646 0.8223581 0.8970559 0.9313239 0.9541087 0.9916884 1.0142537 1.0492486 1.0765955 1.1077720 1.1936158 1.2689017 1.2882274 1.3277902 1.3983333 1.4625249 1.4812375 1.5157737 1.5665182 1.5883684 1.6408695 1.6680763 1.7514134 1.7919929 1.8175052 1.8502711 1.8947777 1.9193495 1.9643301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.46000000000004 walltime hamilt nach barrier 0.233503103256226 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.62 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.23810 0.38095 94 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403894 -3.6385597 -3.6351493 -3.6333450 -3.6273843 -3.6269846 -2.1733003 -2.1732373 -2.1730874 -2.1730574 -2.1729243 -2.1728847 -2.1724561 -2.1724426 -2.1717113 -2.1716427 -1.8259054 -0.6281163 -0.6173360 -0.6135434 -0.4126371 -0.3832512 0.0218902 0.0475371 0.1160849 0.1297369 0.1322734 0.1525147 0.1625911 0.1796400 0.2109289 0.2211607 0.2393788 0.2447317 0.3618162 0.3694582 0.4010141 0.4363628 0.7032459 0.7633090 0.7809544 0.8217285 0.9189832 0.9223847 0.9421946 0.9992703 1.0449659 1.0578651 1.0915802 1.1071733 1.2260902 1.2630295 1.2919049 1.3155630 1.3883193 1.4569772 1.4972972 1.5314856 1.5689415 1.5830532 1.6660857 1.7152371 1.7366641 1.7686928 1.8235132 1.8580552 1.8720080 1.9031439 1.9489481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.38000000000000 walltime hamilt nach barrier 0.227932214736938 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.19 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.17 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.28571 0.38095 95 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407237 -3.6385929 -3.6351176 -3.6330191 -3.6274159 -3.6269505 -2.1732765 -2.1732133 -2.1730498 -2.1730389 -2.1729074 -2.1728748 -2.1724453 -2.1724270 -2.1717011 -2.1716280 -1.8258645 -0.6250309 -0.6205858 -0.6135866 -0.4141780 -0.3801312 0.0192767 0.0529325 0.1129367 0.1284190 0.1333445 0.1560421 0.1623035 0.1867763 0.2089437 0.2232533 0.2394834 0.2483260 0.3539785 0.3571157 0.3909561 0.4324814 0.7096613 0.7604769 0.7697199 0.8296739 0.9132515 0.9217641 0.9332711 1.0200051 1.0485906 1.0570494 1.0976724 1.1609138 1.2122335 1.2284175 1.2953623 1.3052809 1.3992317 1.4821071 1.5201819 1.5447822 1.5756074 1.5987356 1.6325135 1.6699587 1.7253260 1.7767930 1.8286306 1.8613535 1.8957747 1.9235616 1.9732702 1.9988560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.38000000000000 walltime hamilt nach barrier 0.228189945220947 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.98 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.66667 0.38095 96 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6390434 -3.6379675 -3.6356850 -3.6346196 -3.6275612 -3.6268239 -2.1733869 -2.1733288 -2.1730209 -2.1729818 -2.1729402 -2.1728909 -2.1724605 -2.1724174 -2.1717579 -2.1716780 -1.8266730 -0.6285606 -0.6161959 -0.6088912 -0.4427296 -0.3902584 0.0421642 0.0684492 0.0952027 0.1009401 0.1172767 0.1480121 0.1507545 0.2091050 0.2253999 0.2260643 0.2336714 0.2506015 0.3976622 0.4387031 0.4579863 0.5270118 0.7151204 0.7484923 0.7644636 0.8753730 0.8911536 0.9104243 0.9435374 0.9529941 0.9809261 0.9952066 1.0649525 1.0966127 1.1122956 1.2157776 1.2578678 1.2902546 1.3635857 1.4084594 1.4652447 1.4982441 1.5694239 1.5985835 1.6136926 1.7369323 1.7451396 1.8122704 1.8250318 1.8505906 1.8788634 1.9104126 1.9892272 1.9948115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.21999999999997 walltime hamilt nach barrier 0.155822992324829 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.02 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.71429 0.38095 97 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398052 -3.6378908 -3.6357540 -3.6338599 -3.6276375 -3.6267500 -2.1733859 -2.1732827 -2.1730019 -2.1729677 -2.1729418 -2.1728919 -2.1724151 -2.1723977 -2.1717481 -2.1716844 -1.8267835 -0.6250203 -0.6170309 -0.6105830 -0.4510119 -0.3879211 0.0423044 0.0694361 0.0913827 0.1026161 0.1199149 0.1390489 0.1613809 0.2108523 0.2315716 0.2328322 0.2476176 0.2557605 0.4034333 0.4057409 0.4624534 0.5094896 0.7292681 0.7550042 0.7892880 0.8475741 0.8832294 0.9148592 0.9286645 0.9672797 0.9838639 0.9963253 1.0553594 1.0988436 1.1330939 1.2064255 1.2373173 1.2658115 1.3829302 1.4578517 1.4678868 1.5095656 1.5435488 1.6064694 1.6075407 1.7031452 1.7267461 1.7565859 1.8207424 1.8557041 1.8949865 1.9417315 1.9760644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.244263172149658 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 759.41 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.08 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.76190 0.38095 98 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402935 -3.6378415 -3.6357994 -3.6333779 -3.6276863 -3.6267032 -2.1734115 -2.1732812 -2.1730094 -2.1729787 -2.1729479 -2.1728878 -2.1724422 -2.1724189 -2.1717547 -2.1716962 -1.8268551 -0.6212011 -0.6176064 -0.6131321 -0.4563206 -0.3865081 0.0408172 0.0686838 0.0892558 0.1069744 0.1231483 0.1318375 0.1688427 0.2147369 0.2375394 0.2378761 0.2553352 0.2630957 0.3701231 0.4209310 0.4600732 0.4887907 0.7452149 0.7693875 0.8128159 0.8228760 0.8725493 0.9007369 0.9395632 0.9567833 0.9826930 1.0157960 1.0299447 1.1102543 1.1488569 1.1851601 1.2344942 1.2669807 1.4118631 1.4649477 1.5137876 1.5174094 1.5323461 1.5927252 1.6267459 1.6371963 1.6928059 1.7421194 1.7814752 1.7992558 1.9201790 1.9737705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.47999999999996 walltime hamilt nach barrier 0.239172220230103 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.36 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.22 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 753.55 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.47 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.80952 0.38095 99 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6404607 -3.6378244 -3.6358149 -3.6332124 -3.6277036 -3.6266867 -2.1734414 -2.1732775 -2.1729909 -2.1729882 -2.1729490 -2.1728845 -2.1724334 -2.1724063 -2.1717571 -2.1716857 -1.8268799 -0.6186820 -0.6176343 -0.6153747 -0.4581486 -0.3860374 0.0400261 0.0682226 0.0885388 0.1096672 0.1245072 0.1284975 0.1712302 0.2167133 0.2396400 0.2412468 0.2559432 0.2691891 0.3547604 0.4383778 0.4462197 0.4818123 0.7561370 0.7794865 0.7951746 0.8361074 0.8651109 0.9035819 0.9416659 0.9537224 0.9591366 1.0265987 1.0398388 1.1122610 1.1381468 1.1772461 1.2537851 1.2593125 1.4392508 1.4701164 1.5032787 1.5312160 1.5396040 1.5715650 1.6162470 1.6549164 1.6667421 1.7315927 1.7611346 1.7792415 1.9160735 1.9842898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.26999999999998 walltime hamilt nach barrier 0.226047992706299 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 785.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.00000 0.42857 100 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6376552 -3.6375206 -3.6361455 -3.6360117 -3.6273557 -3.6270235 -2.1733544 -2.1733247 -2.1730334 -2.1729994 -2.1729365 -2.1728806 -2.1724868 -2.1724551 -2.1717583 -2.1716854 -1.8264138 -0.6331854 -0.6146002 -0.6080043 -0.4214721 -0.3977787 0.0362474 0.0539707 0.1095684 0.1098516 0.1214412 0.1323649 0.1689303 0.2027796 0.2059702 0.2103366 0.2238927 0.2381852 0.4010080 0.4377725 0.4801981 0.5209316 0.6882372 0.7652243 0.7671040 0.8634801 0.8666828 0.9095698 0.9344873 0.9891950 0.9954088 1.0055606 1.0547897 1.1197259 1.1286179 1.1709144 1.3080334 1.3111889 1.3581732 1.4359611 1.4664425 1.4992422 1.5727930 1.6135784 1.6359925 1.6683296 1.7401128 1.7638776 1.7651410 1.8017308 1.9528332 1.9891846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.66000000000003 walltime hamilt nach barrier 0.242763042449951 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.50 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.04762 0.42857 101 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6377046 -3.6372025 -3.6364690 -3.6359690 -3.6272436 -3.6271332 -2.1733538 -2.1733285 -2.1730510 -2.1730045 -2.1729335 -2.1728905 -2.1724767 -2.1724694 -2.1717407 -2.1716785 -1.8263203 -0.6339819 -0.6141506 -0.6083462 -0.4111936 -0.4032616 0.0344577 0.0470985 0.1147954 0.1179903 0.1244712 0.1262270 0.1783520 0.1876635 0.2072987 0.2081046 0.2237010 0.2334271 0.4043775 0.4282701 0.4854188 0.5028824 0.6846547 0.7750013 0.7857164 0.8424413 0.8712738 0.8853059 0.9370090 0.9913975 1.0116521 1.0220802 1.0689046 1.1128428 1.1412756 1.1485419 1.2945074 1.3068495 1.4296805 1.4736714 1.4789302 1.5132470 1.5296681 1.5940956 1.6142499 1.6325005 1.7368180 1.7457813 1.7823194 1.8154946 1.9495247 1.9973409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.56000000000000 walltime hamilt nach barrier 0.217063903808594 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.50 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.09524 0.42857 102 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6382996 -3.6378123 -3.6358678 -3.6353838 -3.6272405 -3.6271352 -2.1733256 -2.1733036 -2.1730621 -2.1730207 -2.1729233 -2.1729004 -2.1724691 -2.1724661 -2.1717347 -2.1716644 -1.8262331 -0.6334854 -0.6139540 -0.6096064 -0.4094711 -0.4009568 0.0340401 0.0426834 0.1168859 0.1217588 0.1272826 0.1288228 0.1745818 0.1811915 0.2115560 0.2144393 0.2212602 0.2344700 0.4021953 0.4203979 0.4648371 0.4823696 0.6869980 0.7818693 0.8170316 0.8283492 0.8498589 0.8913719 0.9410661 1.0008511 1.0079377 1.0490580 1.0643348 1.1113875 1.1305305 1.1896804 1.2889501 1.3078249 1.4413447 1.4779037 1.4859083 1.5172775 1.5244994 1.5797017 1.6177864 1.6259896 1.7302211 1.7701453 1.8138578 1.8243415 1.9289904 1.9754924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.61000000000001 walltime hamilt nach barrier 0.239995002746582 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.65 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.14286 0.42857 103 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6392757 -3.6379101 -3.6357763 -3.6344221 -3.6273361 -3.6270377 -2.1733081 -2.1732673 -2.1730512 -2.1730290 -2.1729248 -2.1728837 -2.1724485 -2.1724408 -2.1717215 -2.1716532 -1.8261591 -0.6317829 -0.6139806 -0.6117013 -0.4148246 -0.3926286 0.0312452 0.0454287 0.1151792 0.1213973 0.1271492 0.1402062 0.1652351 0.1809654 0.2158806 0.2181474 0.2272611 0.2394553 0.3915743 0.4120377 0.4327234 0.4668577 0.6916685 0.7841398 0.8067811 0.8328455 0.8554383 0.9196125 0.9466352 0.9905305 1.0163039 1.0343221 1.0707554 1.1151308 1.1613416 1.2278717 1.2827699 1.3172032 1.3939171 1.4482521 1.4776133 1.5118868 1.5712117 1.5932935 1.6222023 1.6676498 1.7489840 1.7902341 1.8138972 1.8438000 1.9305417 1.9449780 1.9586657 1.9807221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.62000000000000 walltime hamilt nach barrier 0.241734981536865 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.51 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.19048 0.42857 104 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400461 -3.6379866 -3.6357040 -3.6336680 -3.6274116 -3.6269617 -2.1733197 -2.1732398 -2.1730630 -2.1730390 -2.1729188 -2.1728870 -2.1724431 -2.1724310 -2.1717069 -2.1716439 -1.8261034 -0.6291025 -0.6145133 -0.6141233 -0.4192694 -0.3862865 0.0272434 0.0535569 0.1102226 0.1236168 0.1249864 0.1505327 0.1591771 0.1833654 0.2164800 0.2206338 0.2377172 0.2452120 0.3782414 0.3872086 0.4192601 0.4531773 0.6980082 0.7828534 0.7903087 0.8264786 0.8929153 0.9218286 0.9443937 1.0083241 1.0114074 1.0463255 1.0720801 1.1042681 1.2054401 1.2528284 1.2608400 1.3024629 1.3975519 1.4277683 1.4835766 1.5239448 1.5719469 1.5872926 1.6489607 1.7249620 1.7436027 1.7815319 1.8106995 1.8644071 1.8894166 1.9045084 1.9421414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.60999999999996 walltime hamilt nach barrier 0.240557909011841 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.02 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.23810 0.42857 105 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405382 -3.6380357 -3.6356584 -3.6331882 -3.6274593 -3.6269133 -2.1733189 -2.1732421 -2.1730609 -2.1730380 -2.1729274 -2.1728858 -2.1724482 -2.1724375 -2.1717150 -2.1716503 -1.8260689 -0.6258196 -0.6177802 -0.6142886 -0.4221889 -0.3823756 0.0243836 0.0623862 0.1047304 0.1213712 0.1273810 0.1553999 0.1568763 0.1895937 0.2170480 0.2242621 0.2405243 0.2500073 0.3608362 0.3741126 0.4100529 0.4453397 0.7067902 0.7729666 0.7812239 0.8313767 0.9089465 0.9232372 0.9331314 1.0122850 1.0389988 1.0546598 1.0788467 1.1076299 1.2023754 1.2268227 1.2720957 1.2903351 1.4112239 1.4591685 1.5074211 1.5381622 1.5714056 1.5808207 1.6536045 1.6857582 1.7000682 1.7872417 1.8218049 1.8676666 1.8953027 1.9151955 1.9606859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.52000000000004 walltime hamilt nach barrier 0.236876010894775 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.44 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.73 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.43 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.71429 0.28571 0.42857 106 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6407063 -3.6380526 -3.6356418 -3.6330239 -3.6274757 -3.6268946 -2.1733159 -2.1732320 -2.1730427 -2.1730186 -2.1729000 -2.1728752 -2.1724554 -2.1724240 -2.1717234 -2.1716174 -1.8260572 -0.6232688 -0.6203116 -0.6143527 -0.4232055 -0.3810587 0.0233701 0.0665965 0.1019766 0.1200826 0.1288145 0.1540993 0.1586295 0.1936285 0.2184881 0.2256537 0.2385530 0.2520786 0.3533517 0.3714485 0.4053281 0.4430830 0.7123564 0.7682434 0.7749560 0.8379609 0.9081859 0.9109259 0.9467246 1.0268412 1.0300056 1.0590492 1.0747996 1.1420161 1.1825318 1.1983807 1.2804563 1.2908808 1.4178319 1.4900396 1.5286528 1.5502484 1.5603629 1.5894332 1.6253887 1.6350098 1.7166982 1.7625649 1.8327481 1.8646785 1.9085606 1.9395300 1.9675721 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.36000000000001 walltime hamilt nach barrier 0.228348016738892 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 642.20 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.62 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.61905 0.42857 107 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6386352 -3.6374791 -3.6361804 -3.6350330 -3.6274601 -3.6269214 -2.1733537 -2.1733039 -2.1730188 -2.1729920 -2.1729340 -2.1728857 -2.1724531 -2.1724244 -2.1717520 -2.1716734 -1.8265049 -0.6311617 -0.6152464 -0.6086309 -0.4313878 -0.3929131 0.0385168 0.0617036 0.1027903 0.1056762 0.1173886 0.1420610 0.1580686 0.2031439 0.2177015 0.2192221 0.2261224 0.2449476 0.3977931 0.4447689 0.4567688 0.5209573 0.6981526 0.7606711 0.7711416 0.8631145 0.8857586 0.8994957 0.9394107 0.9754036 0.9901091 1.0064746 1.0572311 1.1172601 1.1321439 1.1988431 1.2657937 1.3117549 1.3614476 1.3891609 1.4680116 1.4983261 1.5869942 1.5981727 1.6306937 1.7354514 1.7576105 1.7669779 1.8074364 1.8159576 1.9171276 1.9414054 1.9899692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.25000000000000 walltime hamilt nach barrier 0.222651004791260 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.66 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.86 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.66667 0.42857 108 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6395118 -3.6373929 -3.6362621 -3.6341619 -3.6275477 -3.6268351 -2.1733779 -2.1732951 -2.1730206 -2.1729849 -2.1729269 -2.1728805 -2.1724385 -2.1724143 -2.1717476 -2.1716702 -1.8265844 -0.6281322 -0.6159563 -0.6102291 -0.4398623 -0.3890891 0.0392164 0.0689544 0.0974514 0.1058628 0.1136730 0.1483756 0.1531964 0.2034193 0.2251890 0.2256951 0.2378696 0.2512788 0.3982536 0.4189584 0.4518990 0.5057803 0.7103868 0.7661198 0.7945635 0.8479372 0.8745025 0.9102558 0.9412209 0.9747140 0.9786381 1.0005737 1.0996654 1.1058064 1.1350532 1.2096081 1.2310620 1.2768601 1.3703252 1.4263052 1.4681243 1.5091334 1.5583039 1.6012223 1.6308837 1.7201865 1.7495011 1.7900622 1.8404384 1.8669832 1.8868842 1.8970282 1.9764706 1.9900619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.28999999999996 walltime hamilt nach barrier 0.225221872329712 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.25 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.71429 0.42857 109 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401462 -3.6373298 -3.6363218 -3.6335356 -3.6276109 -3.6267741 -2.1733893 -2.1732689 -2.1730207 -2.1729840 -2.1729440 -2.1728917 -2.1724396 -2.1724237 -2.1717520 -2.1716891 -1.8266433 -0.6244648 -0.6165621 -0.6127143 -0.4460364 -0.3864927 0.0383219 0.0732220 0.0954326 0.1094035 0.1110931 0.1403294 0.1625149 0.2068338 0.2303330 0.2317924 0.2484907 0.2563465 0.3827774 0.4048756 0.4522691 0.4851961 0.7248329 0.7776873 0.8183079 0.8251241 0.8704299 0.9150242 0.9260500 0.9647382 1.0052541 1.0197614 1.0533101 1.1200953 1.1596699 1.1843709 1.2340471 1.2564158 1.3997027 1.4609908 1.4879754 1.5205692 1.5405713 1.6053479 1.6347769 1.6807676 1.6989136 1.7521114 1.8188590 1.8372794 1.9132321 1.9532942 1.9992846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.242537021636963 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 765.49 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.69 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.76190 0.42857 110 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404783 -3.6372972 -3.6363539 -3.6332079 -3.6276437 -3.6267417 -2.1734030 -2.1732639 -2.1730008 -2.1729915 -2.1729434 -2.1728755 -2.1724356 -2.1724066 -2.1717439 -2.1716826 -1.8266747 -0.6208144 -0.6169026 -0.6157021 -0.4492877 -0.3851898 0.0373210 0.0742669 0.0956890 0.1097760 0.1135744 0.1348376 0.1671369 0.2107356 0.2352462 0.2374307 0.2508556 0.2607407 0.3582671 0.4171803 0.4427567 0.4735172 0.7410726 0.7820864 0.7978349 0.8409849 0.8754096 0.9069183 0.9304356 0.9683311 0.9923924 1.0406647 1.0422184 1.1230867 1.1479242 1.1613702 1.2426571 1.2669797 1.4451448 1.4638623 1.5183575 1.5273716 1.5409747 1.5814007 1.6273836 1.6569142 1.6630400 1.7584883 1.7643820 1.8030381 1.9103814 1.9857102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.66000000000003 walltime hamilt nach barrier 0.242523193359375 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 771.73 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.57 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.00000 0.47619 111 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6371582 -3.6370177 -3.6366509 -3.6365107 -3.6272439 -3.6271325 -2.1733423 -2.1733294 -2.1730405 -2.1729946 -2.1729262 -2.1728679 -2.1724696 -2.1724631 -2.1717327 -2.1716717 -1.8263502 -0.6341422 -0.6142334 -0.6079112 -0.4120983 -0.4037003 0.0353731 0.0473911 0.1149984 0.1166292 0.1241445 0.1242339 0.1800221 0.1913401 0.2041618 0.2056217 0.2239228 0.2340542 0.4090960 0.4266080 0.4922712 0.5131990 0.6807327 0.7703064 0.7719133 0.8542324 0.8586093 0.9083453 0.9346300 0.9821427 1.0088322 1.0262306 1.0715451 1.1129680 1.1376984 1.1395973 1.2860172 1.3075076 1.4282700 1.4672229 1.4721402 1.5089454 1.5309842 1.5954980 1.6243884 1.6489235 1.7275672 1.7492084 1.7684565 1.8050618 1.9724110 1.9807606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.68000000000001 walltime hamilt nach barrier 0.243604898452759 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.50 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.04762 0.47619 112 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6377051 -3.6372024 -3.6364693 -3.6359686 -3.6272433 -3.6271335 -2.1733418 -2.1733361 -2.1730451 -2.1730096 -2.1729348 -2.1728901 -2.1724760 -2.1724635 -2.1717340 -2.1716726 -1.8263203 -0.6339717 -0.6141664 -0.6083463 -0.4115291 -0.4028984 0.0352187 0.0458993 0.1152924 0.1182268 0.1245116 0.1257790 0.1783505 0.1876299 0.2073273 0.2080033 0.2230755 0.2343948 0.4089347 0.4237634 0.4840923 0.5045577 0.6819964 0.7742000 0.7849235 0.8419043 0.8712116 0.8864746 0.9359741 0.9958574 1.0182252 1.0248063 1.0690046 1.1109507 1.1329378 1.1554373 1.2860327 1.3054764 1.4321846 1.4716506 1.4751413 1.5104879 1.5277396 1.5925371 1.6232553 1.6385288 1.7338803 1.7492607 1.7875554 1.8102677 1.9480564 1.9883427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.27999999999997 walltime hamilt nach barrier 0.171805858612061 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.93 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.09524 0.47619 113 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6387505 -3.6373030 -3.6363702 -3.6349324 -3.6273468 -3.6270301 -2.1733354 -2.1732858 -2.1730398 -2.1730106 -2.1729243 -2.1728913 -2.1724490 -2.1724451 -2.1717311 -2.1716621 -1.8262963 -0.6325271 -0.6143324 -0.6097179 -0.4185521 -0.3952842 0.0343921 0.0492248 0.1122935 0.1154587 0.1233026 0.1365077 0.1668261 0.1880506 0.2132737 0.2198715 0.2215966 0.2393672 0.4005838 0.4252023 0.4525151 0.4922026 0.6879897 0.7794502 0.8107943 0.8323808 0.8559658 0.8969074 0.9414694 0.9954544 1.0057681 1.0339368 1.0738590 1.1101315 1.1477389 1.1861239 1.2850971 1.3111166 1.3798812 1.4385879 1.4769485 1.5056966 1.5697701 1.6031386 1.6237104 1.6674184 1.7446604 1.7827628 1.7990832 1.8323633 1.9369170 1.9622471 1.9740236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.64999999999998 walltime hamilt nach barrier 0.239960908889771 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.88 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.43 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.14286 0.47619 114 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396320 -3.6373894 -3.6362860 -3.6340631 -3.6274332 -3.6269429 -2.1733401 -2.1732588 -2.1730404 -2.1730122 -2.1729195 -2.1728819 -2.1724417 -2.1724264 -2.1717257 -2.1716515 -1.8262791 -0.6299903 -0.6146424 -0.6119546 -0.4247629 -0.3891144 0.0321207 0.0575715 0.1067449 0.1165669 0.1197764 0.1478362 0.1579756 0.1888351 0.2194596 0.2201726 0.2341134 0.2455135 0.3917693 0.4074944 0.4332524 0.4751331 0.6956421 0.7847519 0.8138049 0.8349995 0.8533980 0.9143239 0.9469839 0.9872978 1.0041412 1.0321494 1.0795595 1.1145896 1.1782040 1.2162380 1.2561999 1.2930698 1.3975147 1.4056361 1.4745557 1.5174746 1.5755779 1.5913871 1.6385610 1.7182684 1.7618718 1.7894701 1.8041263 1.8655136 1.8993945 1.9286237 1.9371530 1.9781417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.58000000000004 walltime hamilt nach barrier 0.240018844604492 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.52 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.84 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.19048 0.47619 115 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402689 -3.6374521 -3.6362257 -3.6334398 -3.6274962 -3.6268807 -2.1733442 -2.1732483 -2.1730561 -2.1730240 -2.1729295 -2.1728885 -2.1724613 -2.1724371 -2.1717257 -2.1716568 -1.8262684 -0.6266850 -0.6150326 -0.6148368 -0.4293609 -0.3848660 0.0297179 0.0683670 0.1001650 0.1154072 0.1201026 0.1514024 0.1566245 0.1931055 0.2217744 0.2250344 0.2417404 0.2510295 0.3748059 0.3879788 0.4280790 0.4604136 0.7056572 0.7878387 0.7933839 0.8343040 0.8866459 0.9184092 0.9299059 0.9975307 1.0227514 1.0494029 1.0715635 1.0994273 1.1942447 1.2176312 1.2419667 1.2778337 1.4121968 1.4347086 1.4916218 1.5260491 1.5681200 1.5887672 1.6533887 1.7025418 1.7092495 1.7842919 1.8139391 1.8812426 1.8884766 1.9203338 1.9484310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.59999999999997 walltime hamilt nach barrier 0.242009162902832 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.71429 0.23810 0.47619 116 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406026 -3.6374841 -3.6361944 -3.6331122 -3.6275280 -3.6268475 -2.1733456 -2.1732361 -2.1730338 -2.1730048 -2.1729158 -2.1728744 -2.1724445 -2.1724137 -2.1717158 -2.1716363 -1.8262633 -0.6232014 -0.6181682 -0.6151517 -0.4318034 -0.3827166 0.0282521 0.0782802 0.0935380 0.1123024 0.1233785 0.1473642 0.1607030 0.1985071 0.2271596 0.2281367 0.2399444 0.2546575 0.3563514 0.3872768 0.4205665 0.4538755 0.7166043 0.7753499 0.7867917 0.8420597 0.8984774 0.9066557 0.9439272 1.0046866 1.0283629 1.0495050 1.0876474 1.0988690 1.1632050 1.1920453 1.2584678 1.2817869 1.4349278 1.4753348 1.5099925 1.5483027 1.5586908 1.5843466 1.6253932 1.6515993 1.6885102 1.7689895 1.8192271 1.8608454 1.8797166 1.9598122 1.9887220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.61000000000001 walltime hamilt nach barrier 0.242059946060181 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.94 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.6, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.57143 0.47619 117 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6381854 -3.6369759 -3.6366906 -3.6354863 -3.6273528 -3.6270252 -2.1733542 -2.1733154 -2.1730244 -2.1730030 -2.1729292 -2.1728836 -2.1724706 -2.1724505 -2.1717397 -2.1716772 -1.8263837 -0.6330091 -0.6145446 -0.6084437 -0.4207917 -0.3970632 0.0360788 0.0520998 0.1104293 0.1115855 0.1215724 0.1335661 0.1683182 0.1958966 0.2111424 0.2126917 0.2229614 0.2389963 0.4029430 0.4330483 0.4716108 0.5132650 0.6865944 0.7693488 0.7789266 0.8496343 0.8776513 0.8914884 0.9362455 0.9933842 1.0040866 1.0189424 1.0600126 1.1186300 1.1396187 1.1642907 1.2956613 1.3097299 1.3645132 1.4344223 1.4704085 1.5014558 1.5679815 1.6123753 1.6366329 1.6685926 1.7477784 1.7652843 1.7751794 1.8123436 1.9426244 1.9783826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.31999999999999 walltime hamilt nach barrier 0.173401117324829 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.08 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.61905 0.47619 118 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6391579 -3.6368829 -3.6367825 -3.6345221 -3.6274498 -3.6269298 -2.1733542 -2.1732864 -2.1730266 -2.1730073 -2.1729295 -2.1728911 -2.1724545 -2.1724352 -2.1717327 -2.1716638 -1.8264170 -0.6306987 -0.6150238 -0.6099321 -0.4288592 -0.3914092 0.0360481 0.0599926 0.1046194 0.1101299 0.1173959 0.1447715 0.1578537 0.1956175 0.2185337 0.2216641 0.2291081 0.2454567 0.3972857 0.4305052 0.4439393 0.5001409 0.6958823 0.7743212 0.8023205 0.8406816 0.8647635 0.9034031 0.9445402 0.9803653 0.9941778 1.0147714 1.0895508 1.1154479 1.1505009 1.1944908 1.2584580 1.2949461 1.3831439 1.3929910 1.4724368 1.5070563 1.5774707 1.5963859 1.6372807 1.7180631 1.7686566 1.7774361 1.8119752 1.8463428 1.9120467 1.9233752 1.9598925 1.9885057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.66999999999996 walltime hamilt nach barrier 0.242089986801147 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.01 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.66667 0.47619 119 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399239 -3.6368556 -3.6368081 -3.6337653 -3.6275254 -3.6268542 -2.1733687 -2.1732785 -2.1730248 -2.1730069 -2.1729212 -2.1728806 -2.1724402 -2.1724091 -2.1717285 -2.1716538 -1.8264454 -0.6274851 -0.6155339 -0.6123038 -0.4353417 -0.3872112 0.0348399 0.0698086 0.0990516 0.1120391 0.1126865 0.1493196 0.1554022 0.1977791 0.2240765 0.2254510 0.2410386 0.2514305 0.3942722 0.3969778 0.4423903 0.4810731 0.7069613 0.7829332 0.8184941 0.8306184 0.8608320 0.9129134 0.9378422 0.9790787 0.9988465 1.0251728 1.0870781 1.1134358 1.1754645 1.2061949 1.2225624 1.2723182 1.3871124 1.4376968 1.4740781 1.5199193 1.5586059 1.5984804 1.6429792 1.7129215 1.7387518 1.7695350 1.8311236 1.8790057 1.8962073 1.9076675 1.9576058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.67000000000002 walltime hamilt nach barrier 0.242367982864380 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.71429 0.47619 120 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404140 -3.6369030 -3.6367601 -3.6332851 -3.6275739 -3.6268070 -2.1733627 -2.1732358 -2.1730258 -2.1730023 -2.1729196 -2.1728875 -2.1724453 -2.1724312 -2.1717273 -2.1716639 -1.8264647 -0.6238056 -0.6159414 -0.6153343 -0.4395351 -0.3846569 0.0334140 0.0786800 0.0955808 0.1067161 0.1167151 0.1428452 0.1622014 0.2027026 0.2297399 0.2302797 0.2452364 0.2560608 0.3659452 0.3994061 0.4370115 0.4666840 0.7207930 0.7876205 0.7954264 0.8410024 0.8813601 0.9133811 0.9242109 0.9822482 1.0262331 1.0410423 1.0560958 1.1161487 1.1559947 1.1878240 1.2398688 1.2682985 1.4310104 1.4520342 1.5058362 1.5273774 1.5537562 1.5958539 1.6494792 1.6607798 1.6743513 1.7751978 1.7929352 1.8472289 1.8996184 1.9673017 1.9864741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.58999999999997 walltime hamilt nach barrier 0.239388942718506 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1983.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.75 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.76190 0.47619 121 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6405824 -3.6369194 -3.6367443 -3.6331184 -3.6275903 -3.6267903 -2.1733582 -2.1732360 -2.1730197 -2.1729995 -2.1729349 -2.1728714 -2.1724317 -2.1723962 -2.1717288 -2.1716481 -1.8264714 -0.6211260 -0.6178189 -0.6160471 -0.4409852 -0.3838032 0.0328121 0.0825382 0.0948793 0.1036712 0.1190071 0.1400497 0.1642530 0.2054002 0.2319418 0.2383559 0.2402634 0.2580275 0.3543996 0.4040596 0.4301241 0.4628564 0.7303511 0.7761518 0.7946803 0.8461747 0.8880740 0.9008492 0.9438072 0.9883242 1.0033474 1.0460857 1.0734241 1.1183128 1.1388837 1.1674043 1.2476065 1.2766837 1.4526669 1.4815363 1.5045426 1.5406837 1.5597684 1.5675661 1.6255407 1.6424679 1.6792141 1.7528802 1.8068379 1.8124771 1.8930212 1.9773571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.50999999999999 walltime hamilt nach barrier 0.241904973983765 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1930.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.30 Mflops Seclr4(Backtransform (CPU)) : 0.010 864.87 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.09524 0.09524 0.09524 122 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402678 -3.6395458 -3.6340696 -3.6333593 -3.6278797 -3.6265241 -2.1734487 -2.1733373 -2.1729669 -2.1729655 -2.1729243 -2.1728758 -2.1723833 -2.1723330 -2.1717756 -2.1717403 -1.8275345 -0.6205433 -0.6128223 -0.6114792 -0.4871999 -0.3866309 0.0241407 0.0645292 0.0794946 0.0958112 0.1116201 0.1721314 0.1835968 0.2262258 0.2520690 0.2538273 0.2712079 0.3143290 0.3495119 0.4945906 0.5091269 0.5101705 0.6912155 0.7309582 0.7580500 0.8027524 0.8257773 0.8792086 0.9143472 0.9828804 0.9862535 1.0171529 1.0559392 1.1151801 1.1510678 1.1930029 1.2474672 1.2861633 1.3910133 1.4068316 1.4243610 1.4370763 1.5174441 1.5758168 1.6770435 1.6896296 1.7405856 1.7473322 1.7772503 1.8226561 1.8239651 1.8805151 1.9325325 1.9420239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.25000000000000 walltime hamilt nach barrier 0.228387117385864 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.30 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.26 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.14286 0.14286 0.09524 123 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6403530 -3.6387868 -3.6348359 -3.6332944 -3.6278014 -3.6265964 -2.1734352 -2.1733058 -2.1729974 -2.1729676 -2.1729464 -2.1728844 -2.1723892 -2.1723645 -2.1717675 -2.1717359 -1.8272457 -0.6191012 -0.6156239 -0.6131945 -0.4753510 -0.3854764 0.0338842 0.0700270 0.0746699 0.1019089 0.1190927 0.1515335 0.1791486 0.2236434 0.2473367 0.2515184 0.2520548 0.2932334 0.3534083 0.4730036 0.4749635 0.4967620 0.7307111 0.7699878 0.8000673 0.8207199 0.8564357 0.8851766 0.9049678 0.9400949 0.9787810 1.0016369 1.0229505 1.1251874 1.1261096 1.2013769 1.2405615 1.2715388 1.4201069 1.4706367 1.4757118 1.5037459 1.5230935 1.5637579 1.6079348 1.6756448 1.6905710 1.7557368 1.7985735 1.8205076 1.8513149 1.9155437 1.9500601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.68000000000001 walltime hamilt nach barrier 0.245399951934814 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.43 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.36 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.47 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.19048 0.19048 0.09524 124 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6404612 -3.6378247 -3.6358148 -3.6332115 -3.6277014 -3.6266873 -2.1734203 -2.1732986 -2.1730085 -2.1729742 -2.1729549 -2.1728856 -2.1724434 -2.1723985 -2.1717543 -2.1717264 -1.8268802 -0.6186202 -0.6173638 -0.6153698 -0.4602474 -0.3837570 0.0377732 0.0703167 0.0865861 0.1100032 0.1241370 0.1283724 0.1737976 0.2167457 0.2396379 0.2412178 0.2485073 0.2703527 0.3545368 0.4374448 0.4547817 0.4859349 0.7556165 0.8031291 0.8222234 0.8417667 0.8514903 0.8704962 0.8830864 0.9483957 0.9937001 1.0240070 1.0290541 1.1193204 1.1416630 1.2074588 1.2103300 1.2547468 1.4559962 1.4644190 1.5378629 1.5404302 1.5482517 1.5924159 1.6085964 1.6256860 1.6815146 1.7678392 1.8003000 1.8031152 1.8752544 1.9528878 1.9945492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.62000000000000 walltime hamilt nach barrier 0.238794088363647 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.34 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.23810 0.23810 0.09524 125 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6405818 -3.6369187 -3.6367427 -3.6331177 -3.6275894 -3.6267905 -2.1733448 -2.1732388 -2.1730245 -2.1730059 -2.1729012 -2.1728848 -2.1724436 -2.1723890 -2.1717316 -2.1716998 -1.8264718 -0.6213047 -0.6178078 -0.6156213 -0.4430443 -0.3814728 0.0302633 0.0834328 0.0941496 0.1027077 0.1195817 0.1395329 0.1683589 0.2053892 0.2319468 0.2383278 0.2416425 0.2482627 0.3540835 0.4037567 0.4388403 0.4700740 0.7524180 0.8037084 0.8134650 0.8173614 0.8409200 0.8487915 0.9341949 1.0178813 1.0266875 1.0545886 1.0704342 1.1239661 1.1639967 1.1730359 1.2082238 1.2390546 1.3933098 1.4970117 1.5549652 1.5687391 1.5838045 1.6038696 1.6557021 1.6700881 1.7127807 1.7692924 1.7898058 1.7939500 1.8854384 1.9506818 1.9618633 1.9990353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.62000000000000 walltime hamilt nach barrier 0.239686965942383 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.43 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.28571 0.09524 126 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6407074 -3.6380525 -3.6356412 -3.6330233 -3.6274752 -3.6268959 -2.1733354 -2.1732443 -2.1730552 -2.1730307 -2.1728998 -2.1728965 -2.1724529 -2.1723931 -2.1717330 -2.1716493 -1.8260575 -0.6234713 -0.6202900 -0.6140232 -0.4250859 -0.3787419 0.0199662 0.0653486 0.1010640 0.1220350 0.1298014 0.1525627 0.1640042 0.1934440 0.2256658 0.2266948 0.2324381 0.2385271 0.3528699 0.3723653 0.4242959 0.4463869 0.7219447 0.7762915 0.7827957 0.8006824 0.8582798 0.8633519 0.9960395 1.0530051 1.0786412 1.0960243 1.1208411 1.1332054 1.1620441 1.1945667 1.2131947 1.2193256 1.3380912 1.5118596 1.5447689 1.5860454 1.6027377 1.6632658 1.6980190 1.7377365 1.7465153 1.7662011 1.7713722 1.8241145 1.8876171 1.9323778 1.9332917 1.9555254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.64999999999998 walltime hamilt nach barrier 0.242302894592285 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 765.22 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.08 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.09524 127 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6408244 -3.6391143 -3.6346167 -3.6329344 -3.6273685 -3.6269963 -2.1732681 -2.1732193 -2.1730972 -2.1730749 -2.1729132 -2.1728976 -2.1724658 -2.1724535 -2.1717284 -2.1716463 -1.8256740 -0.6250224 -0.6225952 -0.6127134 -0.4079101 -0.3758152 0.0112784 0.0402258 0.1183179 0.1394416 0.1417564 0.1641127 0.1672463 0.1827366 0.2091160 0.2194241 0.2225091 0.2396239 0.3434262 0.3514696 0.4065074 0.4145650 0.6928542 0.7566844 0.7665248 0.7876626 0.8743884 0.8799070 1.0056898 1.0863525 1.1125808 1.1165283 1.1518722 1.1706736 1.1853988 1.2093584 1.2225227 1.2712406 1.3139450 1.4762596 1.5911142 1.5980337 1.6367178 1.6786128 1.6966635 1.7254719 1.7556545 1.8356130 1.8363344 1.8404029 1.8587805 1.8691951 1.9066430 1.9622747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.62000000000000 walltime hamilt nach barrier 0.238107919692993 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.39 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.99 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.38095 0.09524 128 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409218 -3.6400082 -3.6337584 -3.6328596 -3.6272782 -3.6270799 -2.1732197 -2.1731799 -2.1731360 -2.1730707 -2.1729118 -2.1728830 -2.1724913 -2.1724648 -2.1717104 -2.1716271 -1.8253542 -0.6260046 -0.6245232 -0.6117502 -0.3931611 -0.3730603 0.0055281 0.0203298 0.1335427 0.1470103 0.1497275 0.1740890 0.1804044 0.1817608 0.1948453 0.2071190 0.2241471 0.2408650 0.3171787 0.3501807 0.3740832 0.3868081 0.6773550 0.7460239 0.7654131 0.7773355 0.8852777 0.8882449 0.9736620 1.1071136 1.1294162 1.1354778 1.1529603 1.1720758 1.2163640 1.2665622 1.2858041 1.3220439 1.3546162 1.4563002 1.5803024 1.6341358 1.6421426 1.6733889 1.7113260 1.7301689 1.7451974 1.7546818 1.8072315 1.8845996 1.8970632 1.9088536 1.9207641 1.9673986 1.9936215 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 683 2 allocate phsc 0.0 MB dimensions 683 cputime hamilt nach barrier 1.30000000000001 walltime hamilt nach barrier 0.180729150772095 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.13 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1676.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 720.03 Mflops Seclr4(Backtransform (CPU)) : 0.020 402.35 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.42857 0.09524 129 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409920 -3.6406523 -3.6331383 -3.6328063 -3.6272129 -3.6271387 -2.1731911 -2.1731699 -2.1730957 -2.1730910 -2.1728833 -2.1728799 -2.1724570 -2.1724490 -2.1716865 -2.1715816 -1.8251251 -0.6265405 -0.6259076 -0.6111338 -0.3823836 -0.3708777 0.0026537 0.0066132 0.1468340 0.1505700 0.1515701 0.1680451 0.1829535 0.1831761 0.2015082 0.2158458 0.2311244 0.2418451 0.2942185 0.3323194 0.3492367 0.3654853 0.6717763 0.7476334 0.7702702 0.7718052 0.8748864 0.8992122 0.9414928 1.1077868 1.1216377 1.1580695 1.1590142 1.1765008 1.2314551 1.3421788 1.3489523 1.3605460 1.4451275 1.4562900 1.5595137 1.6316672 1.6344627 1.6478994 1.6520978 1.6875639 1.7500123 1.7899846 1.7950504 1.8821690 1.8933189 1.9230274 1.9641039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 686 2 allocate phsc 0.0 MB dimensions 686 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.235350131988525 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.16 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.65 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.47619 0.09524 130 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6410295 -3.6409895 -3.6328179 -3.6327786 -3.6271788 -3.6271706 -2.1731838 -2.1731699 -2.1731245 -2.1731094 -2.1728796 -2.1728603 -2.1724991 -2.1724903 -2.1716776 -2.1715977 -1.8250057 -0.6267677 -0.6266307 -0.6108378 -0.3767417 -0.3696290 -0.0003770 0.0016981 0.1509902 0.1534645 0.1591611 0.1649161 0.1715454 0.1774198 0.2090796 0.2404008 0.2423849 0.2506295 0.2772964 0.2903958 0.3487337 0.3518881 0.6700672 0.7574822 0.7666876 0.7759372 0.8614969 0.9055487 0.9201832 1.1127175 1.1138059 1.1589036 1.1635479 1.1929221 1.2297250 1.3685633 1.3946896 1.4306272 1.4918232 1.5335319 1.5505143 1.5704012 1.5720411 1.6208307 1.6319798 1.6325346 1.7475253 1.7992358 1.8756550 1.8908169 1.9089988 1.9433566 1.9574046 1.9774579 1.9839113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 3.9 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.4 MB dimensions 15 717 2 allocate phsc 0.0 MB dimensions 717 cputime hamilt nach barrier 1.70999999999998 walltime hamilt nach barrier 0.255038976669312 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.58 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1843.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 805.69 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.83 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 1.00000 0.09524 131 MATRIX SIZE 717 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6401976 -3.6401976 -3.6334168 -3.6334168 -3.6279477 -3.6264629 -2.1735079 -2.1733700 -2.1729774 -2.1729774 -2.1729030 -2.1729030 -2.1723763 -2.1723608 -2.1717993 -2.1717483 -1.8277835 -0.6218493 -0.6100060 -0.6100060 -0.4974397 -0.3874897 0.0141670 0.0574286 0.0907590 0.0907590 0.1032826 0.1875444 0.1875444 0.2278293 0.2513847 0.2596362 0.3045345 0.3358585 0.3358585 0.5021570 0.5570805 0.5570805 0.6247991 0.6781211 0.7178811 0.7773861 0.7894126 0.8968226 0.8968226 0.9765171 1.0164549 1.1062053 1.1062053 1.1385747 1.1837772 1.1837772 1.2309454 1.2690624 1.3689711 1.3689711 1.3742445 1.3808212 1.4343928 1.6564558 1.7024572 1.7300595 1.7322619 1.7322619 1.7784733 1.8103760 1.8103760 1.8862229 1.9331967 1.9331967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 709 2 allocate phsc 0.0 MB dimensions 709 cputime hamilt nach barrier 1.73000000000002 walltime hamilt nach barrier 0.248583078384399 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.01 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1875.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 754.29 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.69 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.14286 0.09524 0.14286 132 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402656 -3.6392015 -3.6344179 -3.6333723 -3.6278403 -3.6265618 -2.1734515 -2.1733311 -2.1730051 -2.1729669 -2.1729363 -2.1729042 -2.1723757 -2.1723690 -2.1717858 -2.1717457 -1.8273897 -0.6198807 -0.6150268 -0.6116007 -0.4808522 -0.3864847 0.0299174 0.0680224 0.0759715 0.0976646 0.1160733 0.1624765 0.1806351 0.2248888 0.2503265 0.2528635 0.2603979 0.2984232 0.3580633 0.4711727 0.4947913 0.5108207 0.7096465 0.7522027 0.7736376 0.8134685 0.8555243 0.8769617 0.9133766 0.9648410 0.9879278 0.9962336 1.0371685 1.1066362 1.1363164 1.2009070 1.2414878 1.2934778 1.3965662 1.4356686 1.4526852 1.4739089 1.5268646 1.5677196 1.6377648 1.6714741 1.7165719 1.7549298 1.8025738 1.8113034 1.8194640 1.9050081 1.9398744 1.9848675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.54000000000002 walltime hamilt nach barrier 0.243272066116333 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 759.41 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.26 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.19048 0.14286 0.14286 133 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403622 -3.6383305 -3.6352995 -3.6332969 -3.6277493 -3.6266431 -2.1734234 -2.1733001 -2.1730029 -2.1729586 -2.1729449 -2.1728855 -2.1724411 -2.1723909 -2.1717602 -2.1717318 -1.8270622 -0.6183811 -0.6179105 -0.6134614 -0.4673779 -0.3850528 0.0380472 0.0683899 0.0804726 0.1048482 0.1244722 0.1380466 0.1756408 0.2205106 0.2431085 0.2447225 0.2511734 0.2784057 0.3592219 0.4438810 0.4749957 0.4911546 0.7450432 0.7832295 0.8141331 0.8343800 0.8533507 0.8811411 0.9209938 0.9261922 0.9760512 1.0066187 1.0235821 1.1188086 1.1281002 1.2076760 1.2268899 1.2691221 1.4297835 1.4818779 1.5073226 1.5194795 1.5419521 1.5629563 1.6068010 1.6467963 1.6797986 1.7674392 1.7966138 1.8050941 1.8702347 1.9529866 1.9642920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.21000000000004 walltime hamilt nach barrier 0.155301094055176 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.650 697.58 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.23810 0.19048 0.14286 134 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404776 -3.6372967 -3.6363530 -3.6332076 -3.6276423 -3.6267417 -2.1733729 -2.1732600 -2.1730200 -2.1729776 -2.1729219 -2.1728841 -2.1724492 -2.1723985 -2.1717512 -2.1716855 -1.8266750 -0.6209315 -0.6164859 -0.6157235 -0.4512142 -0.3830778 0.0352343 0.0759725 0.0938642 0.1094658 0.1138509 0.1346271 0.1701640 0.2108344 0.2352437 0.2379195 0.2462189 0.2579617 0.3582273 0.4156523 0.4523618 0.4771139 0.7595343 0.7972639 0.8228852 0.8336601 0.8429404 0.8675739 0.8980900 0.9884344 1.0015450 1.0329410 1.0476915 1.1306989 1.1418005 1.1922983 1.2142056 1.2478813 1.4320005 1.4657227 1.5390223 1.5651586 1.5832762 1.5939752 1.6234948 1.6312079 1.6927775 1.7744989 1.7886416 1.8137018 1.8746781 1.9574574 1.9795133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.66000000000003 walltime hamilt nach barrier 0.239121913909912 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.23810 0.14286 135 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406023 -3.6374841 -3.6361924 -3.6331129 -3.6275276 -3.6268466 -2.1733502 -2.1732404 -2.1730374 -2.1729988 -2.1728955 -2.1728871 -2.1724437 -2.1724324 -2.1717322 -2.1716690 -1.8262636 -0.6233648 -0.6181772 -0.6147914 -0.4335933 -0.3806247 0.0254046 0.0785649 0.0925865 0.1125657 0.1240248 0.1465194 0.1651183 0.1986281 0.2280939 0.2320820 0.2384402 0.2419333 0.3562648 0.3864667 0.4345339 0.4576958 0.7407034 0.7829485 0.7989416 0.8072478 0.8502313 0.8664369 0.9602734 1.0293955 1.0592062 1.0687347 1.0835491 1.1430620 1.1599361 1.1809882 1.2136308 1.2309492 1.3690617 1.5034920 1.5345651 1.5695331 1.5974056 1.6396678 1.6767163 1.6963122 1.7325252 1.7509221 1.7966277 1.8217292 1.8789512 1.9453364 1.9513154 1.9788802 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.66999999999996 walltime hamilt nach barrier 0.237623929977417 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.82 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.55 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.80 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.28571 0.14286 136 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407240 -3.6385936 -3.6351173 -3.6330189 -3.6274157 -3.6269513 -2.1733007 -2.1732173 -2.1730612 -2.1730459 -2.1729028 -2.1728853 -2.1724444 -2.1724380 -2.1717195 -2.1716498 -1.8258648 -0.6251812 -0.6205917 -0.6133351 -0.4159506 -0.3778765 0.0157407 0.0519105 0.1103037 0.1324210 0.1343876 0.1598067 0.1622476 0.1869436 0.2165426 0.2230861 0.2274058 0.2397344 0.3539595 0.3577363 0.4171252 0.4305754 0.7087683 0.7659912 0.7704672 0.7942003 0.8648698 0.8819240 1.0043881 1.0591592 1.0927366 1.1078112 1.1208091 1.1490664 1.1904111 1.2071461 1.2170943 1.2435200 1.3285679 1.4912173 1.5489901 1.6031022 1.6110991 1.6755079 1.6968650 1.7335758 1.7448697 1.7890762 1.8028333 1.8557033 1.8734252 1.8840596 1.9259878 1.9678924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.52000000000004 walltime hamilt nach barrier 0.235385179519653 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.18 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.59 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.33333 0.14286 137 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408323 -3.6395834 -3.6341650 -3.6329360 -3.6273167 -3.6270444 -2.1732231 -2.1731969 -2.1731099 -2.1730685 -2.1729078 -2.1728838 -2.1724659 -2.1724545 -2.1717195 -2.1716270 -1.8255134 -0.6263531 -0.6227749 -0.6122068 -0.3998922 -0.3751294 0.0085833 0.0295695 0.1266203 0.1434008 0.1477163 0.1682546 0.1741522 0.1772333 0.2015549 0.2135498 0.2234821 0.2406890 0.3307096 0.3514366 0.3923825 0.4004043 0.6868734 0.7485425 0.7643891 0.7835734 0.8784544 0.8924957 0.9871533 1.0956572 1.1120162 1.1233608 1.1465128 1.1818850 1.1955890 1.2371782 1.2543597 1.3174094 1.3263911 1.4648025 1.5776237 1.6213020 1.6377711 1.6587939 1.7037371 1.7296766 1.7516413 1.7768708 1.8328140 1.8558690 1.8821155 1.9043630 1.9208355 1.9714604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 686 2 allocate phsc 0.0 MB dimensions 686 cputime hamilt nach barrier 1.43000000000001 walltime hamilt nach barrier 0.227184057235718 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 755.16 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.65 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.38095 0.14286 138 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409174 -3.6403607 -3.6334176 -3.6328706 -3.6272381 -3.6271174 -2.1732008 -2.1731767 -2.1731292 -2.1730788 -2.1728951 -2.1728842 -2.1724570 -2.1724163 -2.1716927 -2.1716044 -1.8252393 -0.6269452 -0.6245688 -0.6114304 -0.3870538 -0.3727324 0.0044627 0.0129128 0.1408185 0.1495465 0.1502879 0.1689583 0.1842813 0.1873741 0.1926838 0.2067727 0.2284586 0.2419485 0.3065171 0.3441416 0.3597543 0.3764413 0.6773383 0.7427627 0.7665221 0.7772725 0.8840590 0.8940006 0.9557208 1.0982154 1.1224261 1.1424282 1.1575862 1.1822174 1.2270851 1.2988890 1.3031480 1.3579655 1.4076271 1.4565732 1.5665435 1.6293178 1.6311151 1.6637623 1.6832673 1.6962788 1.7441811 1.7623801 1.8101374 1.8785621 1.9147789 1.9242011 1.9568518 1.9703007 1.9941357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.38999999999999 walltime hamilt nach barrier 0.227234840393066 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.35 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.710 608.91 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.97 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.42857 0.14286 139 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409726 -3.6408571 -3.6329428 -3.6328298 -3.6271880 -3.6271632 -2.1731873 -2.1731732 -2.1731190 -2.1731059 -2.1728929 -2.1728752 -2.1724638 -2.1724565 -2.1716882 -2.1715872 -1.8250653 -0.6270455 -0.6258823 -0.6109854 -0.3788614 -0.3710004 0.0026632 0.0027697 0.1506905 0.1525337 0.1535607 0.1642277 0.1781867 0.1808769 0.2025599 0.2296574 0.2371453 0.2445068 0.2870306 0.3098570 0.3521568 0.3575727 0.6742022 0.7494223 0.7658232 0.7775231 0.8722344 0.9004964 0.9292219 1.1029266 1.1157284 1.1505651 1.1625305 1.1974354 1.2329952 1.3465915 1.3695175 1.4089588 1.4656268 1.4997113 1.5428012 1.6013308 1.6054032 1.6296361 1.6390778 1.6605316 1.7398027 1.8030364 1.8318582 1.8901802 1.8947341 1.9487417 1.9543932 1.9879302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 688 2 allocate phsc 0.0 MB dimensions 688 cputime hamilt nach barrier 1.42000000000002 walltime hamilt nach barrier 0.227190971374512 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.06 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.47619 0.14286 140 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6410277 -3.6409915 -3.6328163 -3.6327789 -3.6271794 -3.6271708 -2.1731834 -2.1731694 -2.1731245 -2.1731131 -2.1729031 -2.1728563 -2.1724961 -2.1724578 -2.1716713 -2.1716023 -1.8250057 -0.6266987 -0.6266959 -0.6108417 -0.3761191 -0.3702985 -0.0007921 0.0023941 0.1509397 0.1533501 0.1623256 0.1657771 0.1662895 0.1781323 0.2068456 0.2401778 0.2423563 0.2676952 0.2719492 0.2798614 0.3500248 0.3513822 0.6733829 0.7601208 0.7616471 0.7761596 0.8666288 0.9034317 0.9172954 1.1076947 1.1106362 1.1531255 1.1631467 1.2089487 1.2274550 1.3653829 1.3990916 1.4464103 1.5154200 1.5164483 1.5192728 1.5827346 1.5904046 1.5938392 1.6259110 1.6372417 1.7346773 1.8078873 1.8945486 1.9055100 1.9067303 1.9373972 1.9432588 1.9553714 1.9660541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 3.9 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 712 2 allocate phsc 0.0 MB dimensions 712 cputime hamilt nach barrier 1.69000000000000 walltime hamilt nach barrier 0.248887062072754 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3007.87 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1899.71 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 802.10 Mflops Seclr4(Backtransform (CPU)) : 0.020 443.58 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.95238 0.14286 141 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401605 -3.6401582 -3.6334565 -3.6334543 -3.6279395 -3.6264699 -2.1734846 -2.1733529 -2.1729788 -2.1729665 -2.1729002 -2.1729001 -2.1723742 -2.1723468 -2.1718027 -2.1717441 -1.8277515 -0.6217829 -0.6106246 -0.6099593 -0.4957062 -0.3878272 0.0159165 0.0581709 0.0898047 0.0903424 0.1048119 0.1861591 0.1866011 0.2275806 0.2523478 0.2588790 0.2983715 0.3292765 0.3429248 0.4965319 0.5404650 0.5565581 0.6393002 0.6878150 0.7207250 0.7847849 0.7951557 0.8954215 0.8989986 0.9756487 1.0135665 1.0828765 1.0947674 1.1287069 1.1848446 1.1960328 1.2288179 1.2839671 1.3594606 1.3758427 1.3877637 1.3880485 1.4567431 1.6274656 1.7051317 1.7192599 1.7218313 1.7419931 1.7665031 1.8081012 1.8171200 1.9048892 1.9171804 1.9175545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 706 2 allocate phsc 0.0 MB dimensions 706 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.247133016586304 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.98 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 781.99 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.90 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.19048 0.09524 0.19048 142 MATRIX SIZE 706 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401854 -3.6388045 -3.6348208 -3.6334618 -3.6277851 -3.6266112 -2.1734386 -2.1733183 -2.1729958 -2.1729503 -2.1729390 -2.1729011 -2.1724141 -2.1723860 -2.1717727 -2.1717452 -1.8272049 -0.6190779 -0.6180839 -0.6113250 -0.4725038 -0.3864183 0.0365386 0.0687944 0.0772742 0.0988773 0.1225071 0.1497167 0.1758539 0.2221377 0.2455532 0.2497355 0.2535922 0.2786900 0.3720751 0.4426434 0.4875205 0.5107540 0.7236934 0.7630228 0.7895352 0.8258203 0.8656195 0.9017635 0.9164135 0.9581955 0.9683661 0.9939203 1.0229607 1.0922792 1.1312495 1.2024312 1.2370278 1.2994358 1.4017375 1.4578139 1.4769515 1.5042293 1.5359503 1.5646833 1.6274742 1.6424272 1.7059055 1.7638880 1.7918270 1.8101097 1.8593714 1.9213905 1.9463955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.66000000000003 walltime hamilt nach barrier 0.245153903961182 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 759.41 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.26 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.23810 0.14286 0.19048 143 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402934 -3.6378413 -3.6357992 -3.6333784 -3.6276850 -3.6267035 -2.1734161 -2.1732800 -2.1730060 -2.1729689 -2.1729374 -2.1728921 -2.1724448 -2.1724268 -2.1717581 -2.1717076 -1.8268553 -0.6212720 -0.6172769 -0.6131482 -0.4578383 -0.3848906 0.0391731 0.0708544 0.0873230 0.1070940 0.1230613 0.1317872 0.1706184 0.2149724 0.2377757 0.2381285 0.2499594 0.2626996 0.3703820 0.4189842 0.4738198 0.4846017 0.7551683 0.7784775 0.8254736 0.8370497 0.8565815 0.8726345 0.9085286 0.9675341 0.9800333 1.0103534 1.0306139 1.1143168 1.1372174 1.2079513 1.2204601 1.2644909 1.4306021 1.4658444 1.5121174 1.5397538 1.5667973 1.5776483 1.6134202 1.6380529 1.6871927 1.7719348 1.8001231 1.8177704 1.8811334 1.9536468 1.9716752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.59999999999997 walltime hamilt nach barrier 0.241717100143433 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.63 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.08 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.19048 0.19048 144 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404142 -3.6369033 -3.6367597 -3.6332850 -3.6275730 -3.6268059 -2.1733619 -2.1732660 -2.1730253 -2.1729905 -2.1729129 -2.1728835 -2.1724498 -2.1724318 -2.1717396 -2.1716708 -1.8264649 -0.6239353 -0.6155868 -0.6153578 -0.4411035 -0.3829296 0.0312096 0.0829993 0.0909456 0.1069078 0.1169998 0.1425306 0.1653871 0.2030734 0.2301566 0.2320323 0.2432283 0.2484314 0.3664434 0.3959155 0.4519511 0.4658064 0.7568739 0.7762776 0.8192290 0.8209861 0.8497584 0.8792879 0.9142101 0.9942907 1.0268485 1.0495177 1.0644652 1.1378632 1.1571995 1.1877115 1.2228883 1.2386757 1.4084494 1.4604535 1.5292062 1.5558389 1.5929232 1.6268095 1.6390289 1.6657857 1.7049890 1.7642448 1.8253836 1.8392392 1.8641441 1.9487227 1.9621950 1.9840394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.31000000000000 walltime hamilt nach barrier 0.193784952163696 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.39 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.59 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.23810 0.19048 145 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405378 -3.6380351 -3.6356569 -3.6331885 -3.6274582 -3.6269123 -2.1733085 -2.1732370 -2.1730517 -2.1730193 -2.1728981 -2.1728797 -2.1724524 -2.1724371 -2.1717253 -2.1716572 -1.8260691 -0.6259541 -0.6177995 -0.6140126 -0.4236172 -0.3806547 0.0212192 0.0631894 0.1027128 0.1231176 0.1278850 0.1543591 0.1611388 0.1903184 0.2218824 0.2242605 0.2342394 0.2413211 0.3618144 0.3713636 0.4307554 0.4434763 0.7296568 0.7678501 0.7827999 0.8039158 0.8609127 0.8882802 0.9708143 1.0314336 1.0651471 1.0789910 1.0968799 1.1403469 1.1948245 1.2014581 1.2224240 1.2414418 1.3557542 1.4880065 1.5209674 1.5602698 1.6164058 1.6641128 1.6837626 1.7122153 1.7435494 1.7662064 1.8004232 1.8604997 1.8801813 1.8975032 1.9255883 1.9879347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.238192081451416 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.28571 0.19048 146 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406534 -3.6390963 -3.6346318 -3.6330993 -3.6273516 -3.6270126 -2.1732746 -2.1732103 -2.1730763 -2.1730683 -2.1729083 -2.1728867 -2.1724605 -2.1724556 -2.1717190 -2.1716459 -1.8257029 -0.6272275 -0.6202023 -0.6127577 -0.4068958 -0.3782792 0.0130805 0.0395525 0.1197142 0.1384383 0.1420149 0.1603200 0.1665815 0.1789598 0.2089320 0.2190195 0.2252513 0.2409525 0.3457855 0.3567822 0.4078231 0.4162821 0.7032633 0.7538783 0.7644187 0.7923739 0.8724518 0.8994109 0.9909010 1.0727478 1.0821675 1.1151574 1.1165042 1.1452513 1.2116071 1.2240969 1.2508086 1.2957678 1.3351619 1.4752544 1.5413511 1.5952016 1.6230555 1.6548623 1.7028301 1.7368487 1.7551389 1.7805850 1.8077520 1.8376113 1.8657075 1.9229959 1.9335575 1.9867547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.65000000000003 walltime hamilt nach barrier 0.238376855850220 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.18 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.76 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.33333 0.19048 147 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407509 -3.6399895 -3.6337725 -3.6330241 -3.6272623 -3.6270969 -2.1732183 -2.1731965 -2.1731208 -2.1730898 -2.1728936 -2.1728923 -2.1724560 -2.1724427 -2.1716978 -2.1716198 -1.8253977 -0.6277727 -0.6224246 -0.6118464 -0.3925697 -0.3760644 0.0079352 0.0207522 0.1348776 0.1466878 0.1496655 0.1674283 0.1764907 0.1781295 0.1973960 0.2085639 0.2278063 0.2420774 0.3214465 0.3487997 0.3794488 0.3904367 0.6884443 0.7406094 0.7645443 0.7852932 0.8824894 0.8990304 0.9691562 1.0800893 1.1216366 1.1226588 1.1404525 1.1795489 1.2146426 1.2631885 1.2752678 1.3564303 1.3839654 1.4626315 1.5630634 1.6154580 1.6256139 1.6419171 1.6802388 1.6934504 1.7513787 1.7717297 1.8314255 1.8568785 1.9060833 1.9406007 1.9531287 1.9763560 1.9920663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 684 2 allocate phsc 0.0 MB dimensions 684 cputime hamilt nach barrier 1.59000000000003 walltime hamilt nach barrier 0.234022855758667 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.71 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.43 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.66 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.37 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.38095 0.19048 148 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408207 -3.6406335 -3.6331529 -3.6329698 -3.6271975 -3.6271566 -2.1731853 -2.1731758 -2.1731180 -2.1731032 -2.1728928 -2.1728847 -2.1724409 -2.1723925 -2.1716829 -2.1715853 -1.8251791 -0.6276727 -0.6243463 -0.6112705 -0.3822348 -0.3742079 0.0055826 0.0078171 0.1482066 0.1501664 0.1512027 0.1620231 0.1839104 0.1857436 0.1914747 0.2136385 0.2353368 0.2443304 0.3012878 0.3257818 0.3623587 0.3677960 0.6826657 0.7400053 0.7657315 0.7843913 0.8841644 0.8916763 0.9427208 1.0853610 1.1158167 1.1344853 1.1656160 1.2024401 1.2320182 1.3015581 1.3253196 1.3964312 1.4583319 1.4804221 1.5370869 1.6106148 1.6173845 1.6304145 1.6481986 1.6684676 1.7376671 1.8053800 1.8176058 1.8804307 1.8987976 1.9500789 1.9674043 1.9798209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.62000000000000 walltime hamilt nach barrier 0.236186981201172 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.31 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.73 Mflops Seclr4(Backtransform (CPU)) : 0.010 837.74 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.42857 0.19048 149 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409707 -3.6408580 -3.6329412 -3.6328317 -3.6271879 -3.6271633 -2.1731788 -2.1731775 -2.1731260 -2.1731096 -2.1728913 -2.1728743 -2.1725014 -2.1724398 -2.1716987 -2.1715872 -1.8250653 -0.6270290 -0.6258896 -0.6109960 -0.3771898 -0.3727903 0.0012387 0.0049344 0.1503415 0.1525072 0.1580229 0.1617071 0.1739141 0.1817386 0.1975010 0.2331970 0.2411277 0.2536204 0.2867713 0.2958099 0.3522106 0.3590146 0.6805681 0.7497852 0.7622792 0.7843026 0.8754222 0.8958147 0.9217452 1.0934457 1.1076615 1.1400222 1.1720108 1.2199548 1.2331165 1.3379914 1.3776288 1.4351219 1.4778547 1.4955592 1.5306586 1.5672330 1.6112624 1.6256777 1.6424317 1.6508502 1.7306317 1.8053607 1.8583371 1.8690553 1.9122643 1.9324816 1.9509731 1.9643985 1.9994907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 3.9 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 711 2 allocate phsc 0.0 MB dimensions 711 cputime hamilt nach barrier 1.30000000000001 walltime hamilt nach barrier 0.168904066085815 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2995.21 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1797.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 760.69 Mflops Seclr4(Backtransform (CPU)) : 0.010 884.66 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.90476 0.19048 150 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6400545 -3.6400426 -3.6335750 -3.6335644 -3.6279141 -3.6264940 -2.1734593 -2.1733369 -2.1729909 -2.1729781 -2.1729161 -2.1729065 -2.1723746 -2.1723499 -2.1718049 -2.1717375 -1.8276586 -0.6214109 -0.6123907 -0.6098233 -0.4913200 -0.3880959 0.0203099 0.0604970 0.0871459 0.0896953 0.1088083 0.1817991 0.1838163 0.2267450 0.2538302 0.2566359 0.2865927 0.3120622 0.3572250 0.4855434 0.5137941 0.5551369 0.6571913 0.7122471 0.7297819 0.7988136 0.8143570 0.8908426 0.9040825 0.9762097 1.0055971 1.0472780 1.0758116 1.1101751 1.1729727 1.2017022 1.2250899 1.3170113 1.3519362 1.3912534 1.4035340 1.4158171 1.5012160 1.5822105 1.6975334 1.7063465 1.7115719 1.7363924 1.7709492 1.8041518 1.8404923 1.8873436 1.8929215 1.9388385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 710 2 allocate phsc 0.0 MB dimensions 710 cputime hamilt nach barrier 1.69999999999999 walltime hamilt nach barrier 0.249680042266846 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.79 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1988.39 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 769.70 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.09 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.95238 0.19048 151 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402151 -3.6400302 -3.6335840 -3.6334020 -3.6279307 -3.6264785 -2.1734640 -2.1733430 -2.1729795 -2.1729770 -2.1729087 -2.1728964 -2.1723762 -2.1723512 -2.1717984 -2.1717359 -1.8277196 -0.6217507 -0.6107589 -0.6103826 -0.4938538 -0.3882965 0.0177800 0.0588316 0.0872223 0.0919889 0.1059471 0.1838959 0.1864547 0.2273669 0.2536307 0.2581372 0.2926655 0.3300163 0.3421736 0.4895053 0.5406366 0.5417032 0.6551277 0.6946795 0.7238286 0.7921591 0.8013595 0.8923109 0.9023370 0.9750374 1.0095292 1.0578240 1.0949404 1.1198461 1.1877609 1.2026484 1.2211327 1.2988489 1.3670526 1.3724624 1.3989619 1.3998825 1.4709323 1.6095044 1.6972092 1.7026527 1.7270874 1.7309203 1.7488860 1.8168080 1.8255327 1.8804769 1.9280972 1.9386874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.54000000000002 walltime hamilt nach barrier 0.244392871856689 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.43 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.36 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.47 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.23810 0.09524 0.23810 152 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400315 -3.6383649 -3.6352705 -3.6336253 -3.6277174 -3.6266748 -2.1734221 -2.1732993 -2.1729929 -2.1729588 -2.1729470 -2.1728908 -2.1724397 -2.1724031 -2.1717567 -2.1717197 -1.8269968 -0.6216560 -0.6179372 -0.6109654 -0.4626038 -0.3865998 0.0413825 0.0684150 0.0832490 0.1003301 0.1302976 0.1345591 0.1695235 0.2175553 0.2395659 0.2402640 0.2529327 0.2619269 0.3877377 0.4192388 0.4792779 0.5096507 0.7371260 0.7614350 0.7919757 0.8433554 0.8767549 0.8897652 0.9437434 0.9548792 0.9728956 0.9940928 1.0161273 1.0854884 1.1291752 1.2105429 1.2310371 1.2937810 1.4042709 1.4617625 1.4898923 1.5201449 1.5402375 1.5664846 1.6161593 1.6635910 1.7089033 1.7554746 1.8006210 1.8329324 1.8842704 1.9225803 1.9801687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.41000000000003 walltime hamilt nach barrier 0.232768058776855 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.08 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.14286 0.23810 153 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401463 -3.6373301 -3.6363218 -3.6335350 -3.6276093 -3.6267738 -2.1733914 -2.1732833 -2.1730122 -2.1729762 -2.1729318 -2.1728843 -2.1724384 -2.1724024 -2.1717480 -2.1716708 -1.8266435 -0.6245605 -0.6162764 -0.6127283 -0.4472239 -0.3852542 0.0367895 0.0767405 0.0920801 0.1094730 0.1112634 0.1402612 0.1643427 0.2072941 0.2314324 0.2318728 0.2472026 0.2510676 0.3835084 0.4004908 0.4672349 0.4800705 0.7599918 0.7631488 0.8285339 0.8384310 0.8517267 0.8850515 0.9082980 0.9612156 1.0000309 1.0251484 1.0578660 1.1163037 1.1449930 1.2063124 1.2333194 1.2506884 1.4226830 1.4520993 1.4953628 1.5535208 1.5604432 1.5957597 1.6203482 1.6872020 1.6977922 1.7664560 1.8358584 1.8424889 1.8749415 1.9535363 1.9648583 1.9791287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.32999999999998 walltime hamilt nach barrier 0.224824190139771 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2071.09 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.19048 0.23810 154 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402692 -3.6374513 -3.6362247 -3.6334388 -3.6274952 -3.6268799 -2.1733200 -2.1732628 -2.1730344 -2.1729993 -2.1729091 -2.1728897 -2.1724404 -2.1724057 -2.1717352 -2.1716559 -1.8262686 -0.6268040 -0.6149436 -0.6146762 -0.4304555 -0.3836588 0.0271782 0.0719191 0.0967347 0.1160254 0.1202476 0.1509804 0.1596674 0.1938957 0.2244395 0.2252239 0.2397914 0.2426736 0.3765331 0.3818954 0.4483437 0.4542357 0.7456991 0.7642098 0.8037860 0.8180524 0.8621149 0.8980414 0.9250996 0.9946539 1.0244030 1.0568221 1.0996210 1.1322419 1.1759986 1.2093704 1.2198264 1.2565630 1.3928556 1.4484624 1.5192043 1.5344641 1.5980849 1.6314414 1.6619510 1.7094921 1.7233229 1.7762190 1.8304303 1.8590009 1.8758147 1.9022988 1.9360835 1.9885151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.28000000000003 walltime hamilt nach barrier 0.221604108810425 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.55 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.23810 0.23810 155 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403896 -3.6385592 -3.6351484 -3.6333442 -3.6273839 -3.6269846 -2.1732841 -2.1732337 -2.1730556 -2.1730448 -2.1729041 -2.1728992 -2.1724449 -2.1724278 -2.1717232 -2.1716468 -1.8259056 -0.6282186 -0.6173528 -0.6133560 -0.4136974 -0.3819514 0.0184923 0.0491236 0.1130650 0.1316685 0.1335406 0.1565091 0.1612797 0.1809874 0.2149797 0.2209008 0.2299118 0.2406524 0.3607186 0.3685017 0.4236380 0.4307380 0.7237574 0.7556565 0.7708119 0.8031610 0.8748392 0.9061865 0.9699021 1.0399815 1.0576705 1.0699933 1.1008741 1.1402976 1.2036731 1.2177087 1.2647150 1.2869976 1.3521698 1.4726357 1.5149546 1.5493753 1.6144825 1.6517036 1.6881508 1.7249845 1.7568458 1.7813199 1.7940893 1.8339066 1.8712619 1.9152432 1.9465937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.30000000000001 walltime hamilt nach barrier 0.221918106079102 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.18 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.44 Mflops Seclr4(Backtransform (CPU)) : 0.030 277.72 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.28571 0.23810 156 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404963 -3.6395463 -3.6341948 -3.6332610 -3.6272836 -3.6270781 -2.1732592 -2.1732127 -2.1730853 -2.1730790 -2.1728935 -2.1728852 -2.1724606 -2.1724438 -2.1717047 -2.1716315 -1.8255861 -0.6287764 -0.6198245 -0.6123450 -0.3985083 -0.3802989 0.0126100 0.0292317 0.1288252 0.1423349 0.1476293 0.1598804 0.1696333 0.1714759 0.2047780 0.2143254 0.2274122 0.2413460 0.3378827 0.3582181 0.3971106 0.4064670 0.7050135 0.7423117 0.7622916 0.7941088 0.8822543 0.9087458 0.9764211 1.0602971 1.0926396 1.1093821 1.1164442 1.1329600 1.2268649 1.2435851 1.2780230 1.3484155 1.3706435 1.4712859 1.5385418 1.5838274 1.6131785 1.6312127 1.6783195 1.6822973 1.7569918 1.7915318 1.8219467 1.8458844 1.8657238 1.9506521 1.9765952 1.9992710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.30000000000001 walltime hamilt nach barrier 0.224077939987183 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.57 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.44 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.64 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.33333 0.23810 157 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405805 -3.6403247 -3.6334464 -3.6331950 -3.6272067 -3.6271514 -2.1732199 -2.1732058 -2.1731181 -2.1731077 -2.1728978 -2.1728928 -2.1724455 -2.1724159 -2.1716918 -2.1716137 -1.8253370 -0.6285469 -0.6221966 -0.6116675 -0.3865346 -0.3787747 0.0097725 0.0144008 0.1427305 0.1489295 0.1496735 0.1596638 0.1772780 0.1804528 0.1946415 0.2086681 0.2338497 0.2431917 0.3172703 0.3396297 0.3760058 0.3832775 0.6953107 0.7339282 0.7656328 0.7912822 0.8869663 0.8968075 0.9570311 1.0633697 1.1134626 1.1208428 1.1479929 1.1777964 1.2325252 1.2730065 1.2972748 1.3805444 1.4481887 1.4786220 1.5356604 1.6088939 1.6106164 1.6228390 1.6354130 1.6465520 1.7463282 1.8066363 1.8400649 1.8578348 1.9130450 1.9218607 1.9697162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 686 2 allocate phsc 0.0 MB dimensions 686 cputime hamilt nach barrier 1.29999999999995 walltime hamilt nach barrier 0.223972797393799 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.64 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.77 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.38095 0.23810 158 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408203 -3.6406335 -3.6331539 -3.6329709 -3.6271973 -3.6271567 -2.1731873 -2.1731841 -2.1731276 -2.1731065 -2.1728941 -2.1728769 -2.1724527 -2.1724310 -2.1716840 -2.1715951 -1.8251791 -0.6276586 -0.6243467 -0.6112876 -0.3800151 -0.3765752 0.0053064 0.0090647 0.1492092 0.1511277 0.1534727 0.1581091 0.1825961 0.1833023 0.1866254 0.2210673 0.2394002 0.2469337 0.3023550 0.3146990 0.3591046 0.3711590 0.6910259 0.7380407 0.7646401 0.7937219 0.8801610 0.8931942 0.9330100 1.0723842 1.1052125 1.1264704 1.1772000 1.2203188 1.2346070 1.3011517 1.3367076 1.4106736 1.4672336 1.4929072 1.5289109 1.5575778 1.6144651 1.6349882 1.6443653 1.6664173 1.7332447 1.8089055 1.8363219 1.8569613 1.8859746 1.9458756 1.9574066 1.9840310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.31999999999999 walltime hamilt nach barrier 0.225397825241089 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.35 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.54 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.97 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.42857 0.23810 159 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409909 -3.6406517 -3.6331392 -3.6328075 -3.6272141 -3.6271396 -2.1731757 -2.1731707 -2.1731218 -2.1731156 -2.1728921 -2.1728790 -2.1724569 -2.1724482 -2.1717030 -2.1716141 -1.8251250 -0.6264546 -0.6259657 -0.6111668 -0.3789235 -0.3746558 0.0022502 0.0090597 0.1493254 0.1517414 0.1525426 0.1691556 0.1705650 0.1834931 0.1892247 0.2306570 0.2418185 0.2517441 0.2899799 0.3068561 0.3503580 0.3687124 0.6895701 0.7453907 0.7603893 0.7941544 0.8780671 0.8947078 0.9193497 1.0800257 1.0972053 1.1294507 1.1872600 1.2291566 1.2392227 1.3195712 1.3610865 1.4356516 1.4449587 1.4922131 1.4988004 1.5710007 1.6241996 1.6387604 1.6582963 1.6707185 1.7321248 1.8036011 1.8065005 1.8720347 1.9002931 1.9394756 1.9396626 1.9467424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 712 allocate HS 3.9 MB allocate Z 3.9 MB allocate spanel 0.7 MB dimensions 712 128 allocate hpanel 0.7 MB dimensions 712 128 allocate spanelus 0.7 MB dimensions 712 128 allocate slen 0.7 MB dimensions 712 128 allocate x2 0.7 MB dimensions 712 128 allocate legendre 9.0 MB dimensions 712 13 128 allocate al,bl (row) 0.2 MB dimensions 712 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 712 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 712 2 allocate phsc 0.0 MB dimensions 712 cputime hamilt nach barrier 1.68000000000001 walltime hamilt nach barrier 0.249081850051880 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4010.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1804.72 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 788.95 Mflops Seclr4(Backtransform (CPU)) : 0.030 295.72 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.85714 0.23810 160 MATRIX SIZE 712 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6398793 -3.6398534 -3.6337688 -3.6337438 -3.6278726 -3.6265334 -2.1734651 -2.1733602 -2.1729996 -2.1729754 -2.1729239 -2.1729017 -2.1723982 -2.1723483 -2.1718076 -2.1717588 -1.8275128 -0.6207540 -0.6150632 -0.6096104 -0.4845969 -0.3882939 0.0269248 0.0639548 0.0834633 0.0895987 0.1144847 0.1739062 0.1793208 0.2250406 0.2526635 0.2557720 0.2739848 0.2901389 0.3738660 0.4642252 0.4964237 0.5529518 0.6731287 0.7261913 0.7522796 0.8089282 0.8550911 0.8875832 0.9102248 0.9756292 0.9936037 1.0173730 1.0557527 1.0891015 1.1505639 1.1904884 1.2349400 1.3493040 1.3551558 1.4112404 1.4240538 1.4410227 1.5477892 1.5483152 1.6646965 1.6870918 1.7007939 1.7445655 1.7786581 1.8155006 1.8670947 1.8710603 1.8819978 1.9692648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 706 2 allocate phsc 0.0 MB dimensions 706 cputime hamilt nach barrier 1.25000000000000 walltime hamilt nach barrier 0.160912990570068 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.98 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 781.99 Mflops Seclr4(Backtransform (CPU)) : 0.020 436.13 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.90476 0.23810 161 MATRIX SIZE 706 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401953 -3.6398300 -3.6337845 -3.6334261 -3.6279064 -3.6265013 -2.1734445 -2.1733388 -2.1729798 -2.1729682 -2.1729066 -2.1728904 -2.1723841 -2.1723316 -2.1717973 -2.1717422 -1.8276268 -0.6214031 -0.6123768 -0.6103569 -0.4894236 -0.3886255 0.0221850 0.0610103 0.0840554 0.0926402 0.1093990 0.1787204 0.1842641 0.2266283 0.2553150 0.2560053 0.2813888 0.3155171 0.3531422 0.4786851 0.5147984 0.5412139 0.6746523 0.7153782 0.7340738 0.8055237 0.8194484 0.8868678 0.9064425 0.9772623 0.9977210 1.0310657 1.0811926 1.1034778 1.1735008 1.2102303 1.2169642 1.3199325 1.3622613 1.3894692 1.4209504 1.4281142 1.5012288 1.5778912 1.6775903 1.6909426 1.7061656 1.7314378 1.7590968 1.8051283 1.8511796 1.8610521 1.9301609 1.9644553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.37000000000000 walltime hamilt nach barrier 0.231713056564331 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.09524 0.28571 162 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398060 -3.6378906 -3.6357542 -3.6338602 -3.6276375 -3.6267502 -2.1733923 -2.1732926 -2.1730057 -2.1729697 -2.1729328 -2.1728953 -2.1724112 -2.1723997 -2.1717465 -2.1716852 -1.8267837 -0.6250727 -0.6168690 -0.6105870 -0.4516637 -0.3872700 0.0414841 0.0715719 0.0896022 0.1025606 0.1201154 0.1390497 0.1620151 0.2112589 0.2320402 0.2328379 0.2476904 0.2522764 0.4025273 0.4041806 0.4694902 0.5074062 0.7447968 0.7527857 0.7922561 0.8557456 0.8785041 0.8972754 0.9271121 0.9555699 0.9793217 1.0000657 1.0543622 1.0908022 1.1213197 1.2214434 1.2392680 1.2725027 1.3977165 1.4705018 1.4710997 1.5164619 1.5430706 1.5844098 1.6132305 1.7119412 1.7164550 1.7606694 1.8222295 1.8620020 1.8788256 1.9407154 1.9644591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.41999999999996 walltime hamilt nach barrier 0.228872060775757 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.030 283.39 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.14286 0.28571 163 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399245 -3.6368563 -3.6368074 -3.6337653 -3.6275261 -3.6268542 -2.1733677 -2.1732832 -2.1730279 -2.1729980 -2.1729253 -2.1728898 -2.1724373 -2.1724134 -2.1717448 -2.1716790 -1.8264456 -0.6275781 -0.6153181 -0.6123145 -0.4360933 -0.3864646 0.0330750 0.0746549 0.0946021 0.1124361 0.1128137 0.1492053 0.1571087 0.1984124 0.2252236 0.2259875 0.2414058 0.2444438 0.3889436 0.3971616 0.4561966 0.4766206 0.7397948 0.7680231 0.8292968 0.8332320 0.8482658 0.8989308 0.9192560 0.9607343 0.9963894 1.0300567 1.1057706 1.1176484 1.1495646 1.2139300 1.2279501 1.2699222 1.4108948 1.4324248 1.4914374 1.5372224 1.5608648 1.5991142 1.6421606 1.7125428 1.7415743 1.7779526 1.8405506 1.8635608 1.8731040 1.9013944 1.9601743 1.9757065 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.31000000000000 walltime hamilt nach barrier 0.224582910537720 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.12 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.22 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.19048 0.28571 164 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400464 -3.6379862 -3.6357036 -3.6336679 -3.6274121 -3.6269615 -2.1733032 -2.1732550 -2.1730416 -2.1730278 -2.1729123 -2.1728956 -2.1724351 -2.1724205 -2.1717328 -2.1716678 -1.8261035 -0.6291977 -0.6145202 -0.6139486 -0.4198706 -0.3856243 0.0242926 0.0569424 0.1073873 0.1239313 0.1257441 0.1532116 0.1586931 0.1843868 0.2190980 0.2208140 0.2348777 0.2387862 0.3737724 0.3868866 0.4375277 0.4472908 0.7332790 0.7587747 0.7902667 0.8162761 0.8785506 0.9101537 0.9362624 0.9979838 1.0178108 1.0588780 1.0979960 1.1352375 1.1895617 1.2051059 1.2626014 1.2960507 1.3804200 1.4433046 1.5114595 1.5233903 1.5940088 1.6204372 1.6665243 1.7254568 1.7429878 1.7884659 1.8077853 1.8471537 1.8794172 1.8961794 1.9595228 1.9924491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.56000000000000 walltime hamilt nach barrier 0.239212989807129 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.79 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.23810 0.28571 165 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401604 -3.6390452 -3.6346765 -3.6335772 -3.6273044 -3.6270620 -2.1732812 -2.1732480 -2.1730768 -2.1730707 -2.1729050 -2.1728987 -2.1724530 -2.1724365 -2.1717097 -2.1716433 -1.8257877 -0.6298533 -0.6170038 -0.6128844 -0.4044417 -0.3848346 0.0179751 0.0373709 0.1228199 0.1357660 0.1419911 0.1517200 0.1651874 0.1723654 0.2111530 0.2184859 0.2277499 0.2391026 0.3548348 0.3740114 0.4138690 0.4220197 0.7240669 0.7439761 0.7641980 0.8039833 0.8916593 0.9150826 0.9671602 1.0481804 1.0516765 1.0539140 1.1002427 1.1305017 1.2062097 1.2418093 1.2955456 1.3364340 1.3690302 1.4751429 1.5156006 1.5425696 1.6011262 1.6292631 1.6599308 1.6753519 1.7572443 1.7878176 1.8133346 1.8465365 1.8672496 1.9348348 1.9990942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.50999999999999 walltime hamilt nach barrier 0.217442035675049 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.28571 0.28571 166 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402553 -3.6399369 -3.6338153 -3.6335016 -3.6272149 -3.6271465 -2.1732529 -2.1732278 -2.1730992 -2.1730916 -2.1729041 -2.1728927 -2.1724571 -2.1724461 -2.1717044 -2.1716358 -1.8255249 -0.6295870 -0.6196123 -0.6121401 -0.3913869 -0.3840800 0.0148542 0.0216175 0.1368812 0.1452716 0.1477005 0.1569523 0.1691628 0.1697180 0.2022901 0.2128064 0.2317573 0.2408128 0.3346265 0.3556114 0.3912491 0.4004216 0.7121120 0.7319940 0.7631527 0.7974993 0.8932109 0.9090434 0.9671704 1.0408804 1.1028982 1.1093879 1.1121107 1.1214377 1.2390194 1.2603370 1.2963293 1.3610632 1.4362994 1.4820389 1.5367286 1.5748564 1.5894054 1.6129994 1.6190839 1.6488319 1.7498796 1.8047639 1.8417967 1.8620161 1.8696796 1.9425301 1.9903656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.61000000000001 walltime hamilt nach barrier 0.236239910125732 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.31 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.54 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.07 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.33333 0.28571 167 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405802 -3.6403234 -3.6334466 -3.6331949 -3.6272066 -3.6271508 -2.1732156 -2.1732070 -2.1731102 -2.1730912 -2.1729036 -2.1728831 -2.1724449 -2.1724128 -2.1716912 -2.1716097 -1.8253370 -0.6285311 -0.6221939 -0.6116898 -0.3845426 -0.3808995 0.0107597 0.0143559 0.1460242 0.1480287 0.1506085 0.1556953 0.1733127 0.1813138 0.1920625 0.2142605 0.2374591 0.2436055 0.3185830 0.3329904 0.3707945 0.3865018 0.7046354 0.7290740 0.7668013 0.7986993 0.8847176 0.9010665 0.9471321 1.0484371 1.1025068 1.1141531 1.1582545 1.1797837 1.2465840 1.2761995 1.3147548 1.3844690 1.4564299 1.5040005 1.5170956 1.5601223 1.6062752 1.6125994 1.6412419 1.6499109 1.7441761 1.8145341 1.8329432 1.8623468 1.8786836 1.9216711 1.9669200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.62000000000000 walltime hamilt nach barrier 0.235653162002563 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.35 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.73 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.97 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.38095 0.28571 168 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409170 -3.6403592 -3.6334182 -3.6328720 -3.6272385 -3.6271172 -2.1731966 -2.1731788 -2.1731290 -2.1731016 -2.1728907 -2.1728806 -2.1724550 -2.1724514 -2.1717043 -2.1716175 -1.8252392 -0.6268943 -0.6245773 -0.6114825 -0.3840006 -0.3761829 0.0052968 0.0147890 0.1463261 0.1478895 0.1508805 0.1651865 0.1747867 0.1827270 0.1858803 0.2245988 0.2404410 0.2447936 0.3044921 0.3237913 0.3536773 0.3811611 0.7005148 0.7360997 0.7625388 0.8033467 0.8771039 0.9021188 0.9247191 1.0603109 1.0910586 1.1174622 1.1940706 1.2284303 1.2342826 1.2988290 1.3265187 1.4067745 1.4236214 1.4893241 1.5083725 1.5563687 1.6206599 1.6460006 1.6648541 1.6927993 1.7409548 1.7775907 1.8069304 1.8666720 1.8692826 1.9321467 1.9448890 1.9760445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.70000000000005 walltime hamilt nach barrier 0.246209144592285 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.36 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.22 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 753.55 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.68 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.80952 0.28571 169 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6396392 -3.6395948 -3.6340341 -3.6339904 -3.6278143 -3.6265856 -2.1734744 -2.1733428 -2.1729647 -2.1729599 -2.1729329 -2.1729011 -2.1723445 -2.1723356 -2.1717575 -2.1717166 -1.8273271 -0.6199208 -0.6182637 -0.6093388 -0.4759536 -0.3884797 0.0349466 0.0669686 0.0807863 0.0904002 0.1214241 0.1618345 0.1733177 0.2222743 0.2474926 0.2568529 0.2615309 0.2695929 0.3915962 0.4395592 0.4857424 0.5501036 0.6896585 0.7303059 0.7667810 0.8255979 0.8857748 0.9140266 0.9145629 0.9723930 0.9772992 0.9958221 1.0421936 1.0703318 1.1239038 1.1874048 1.2417126 1.3623030 1.3630827 1.4257693 1.4445427 1.4528373 1.5454997 1.5755004 1.6321233 1.6864983 1.6900984 1.7497762 1.8196429 1.8323642 1.8538994 1.8542377 1.9188806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 709 2 allocate phsc 0.0 MB dimensions 709 cputime hamilt nach barrier 1.69999999999999 walltime hamilt nach barrier 0.248767137527466 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.01 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1875.79 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 754.29 Mflops Seclr4(Backtransform (CPU)) : 0.020 439.85 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.85714 0.28571 170 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401023 -3.6395634 -3.6340554 -3.6335271 -3.6278649 -3.6265391 -2.1734466 -2.1733601 -2.1729983 -2.1729604 -2.1729195 -2.1728993 -2.1724037 -2.1723463 -2.1717998 -2.1717179 -1.8274812 -0.6207589 -0.6150021 -0.6101391 -0.4827370 -0.3887996 0.0286826 0.0640824 0.0810253 0.0927509 0.1147969 0.1702644 0.1800823 0.2250083 0.2521415 0.2574124 0.2690431 0.2941400 0.3687671 0.4608297 0.4945500 0.5405486 0.6896551 0.7300247 0.7558304 0.8120239 0.8593275 0.8848503 0.9088448 0.9783962 0.9826723 1.0130552 1.0596255 1.0864306 1.1541373 1.2049325 1.2210079 1.3386092 1.3626506 1.4117867 1.4468057 1.4532476 1.5280023 1.5614366 1.6501430 1.6689985 1.6976661 1.7339653 1.7869527 1.8022588 1.8327835 1.8987290 1.9213046 1.9942834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 706 2 allocate phsc 0.0 MB dimensions 706 cputime hamilt nach barrier 1.66000000000003 walltime hamilt nach barrier 0.246397018432617 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.98 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 781.99 Mflops Seclr4(Backtransform (CPU)) : 0.020 436.13 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.90476 0.28571 171 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402686 -3.6395454 -3.6340694 -3.6333599 -3.6278817 -3.6265239 -2.1734508 -2.1733353 -2.1729794 -2.1729647 -2.1729136 -2.1728900 -2.1723920 -2.1723535 -2.1718039 -2.1717409 -1.8275343 -0.6210768 -0.6127576 -0.6114797 -0.4850698 -0.3889071 0.0263963 0.0628300 0.0804156 0.0956805 0.1116235 0.1721803 0.1829729 0.2261530 0.2538297 0.2573308 0.2712717 0.3139305 0.3497303 0.4701766 0.5099774 0.5199499 0.7019019 0.7275228 0.7458434 0.8192226 0.8306588 0.8804046 0.9072782 0.9802833 0.9822661 1.0175828 1.0792474 1.0878006 1.1582809 1.2111248 1.2287299 1.3158446 1.3835488 1.3892677 1.4514449 1.4558576 1.5008031 1.5759936 1.6526140 1.6651245 1.6977794 1.7236845 1.7741515 1.7942830 1.8259753 1.8936904 1.9637284 1.9912434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.51000000000005 walltime hamilt nach barrier 0.219480037689209 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.50 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.09524 0.33333 172 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6395125 -3.6373932 -3.6362622 -3.6341620 -3.6275478 -3.6268361 -2.1733778 -2.1732976 -2.1730264 -2.1729865 -2.1729413 -2.1728957 -2.1724419 -2.1724199 -2.1717550 -2.1716829 -1.8265845 -0.6281845 -0.6158337 -0.6102322 -0.4402490 -0.3887404 0.0383095 0.0719939 0.0948741 0.1057618 0.1140522 0.1483635 0.1537779 0.2038338 0.2253969 0.2262540 0.2379800 0.2479143 0.3938248 0.4199152 0.4584406 0.5037093 0.7270050 0.7626698 0.7970372 0.8568617 0.8678324 0.9058009 0.9281452 0.9627126 0.9727333 1.0034654 1.0933421 1.1110840 1.1198802 1.2176975 1.2415803 1.2814844 1.3853658 1.4349168 1.4846483 1.5114864 1.5453423 1.5953627 1.6249854 1.7209936 1.7563595 1.7850717 1.8346838 1.8622678 1.8730309 1.9066588 1.9773120 1.9819040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.57999999999998 walltime hamilt nach barrier 0.241111040115356 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.65 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.14286 0.33333 173 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396324 -3.6373897 -3.6362856 -3.6340636 -3.6274340 -3.6269429 -2.1733361 -2.1732626 -2.1730344 -2.1730122 -2.1729234 -2.1728916 -2.1724494 -2.1724251 -2.1717445 -2.1716669 -1.8262792 -0.6300664 -0.6144971 -0.6119611 -0.4250550 -0.3888668 0.0299560 0.0616451 0.1037770 0.1163658 0.1203656 0.1493388 0.1578494 0.1894707 0.2195516 0.2220144 0.2343247 0.2394753 0.3840483 0.4100632 0.4444461 0.4715034 0.7230797 0.7706517 0.8202510 0.8298552 0.8510738 0.9120071 0.9319020 0.9639382 0.9938757 1.0394235 1.1041339 1.1224842 1.1662640 1.2002094 1.2591024 1.3024553 1.4043527 1.4154590 1.4963788 1.5241611 1.5650469 1.5948693 1.6451028 1.7233045 1.7511006 1.7974053 1.8010081 1.8647340 1.8716368 1.9163503 1.9479837 1.9942303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.39999999999998 walltime hamilt nach barrier 0.231405019760132 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.78 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.22 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.19048 0.33333 174 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6397505 -3.6384949 -3.6352071 -3.6339672 -3.6273220 -3.6270487 -2.1732930 -2.1732623 -2.1730558 -2.1730536 -2.1729066 -2.1728902 -2.1724543 -2.1724425 -2.1717147 -2.1716596 -1.8259845 -0.6309036 -0.6142131 -0.6134163 -0.4099686 -0.3891327 0.0235182 0.0442219 0.1173823 0.1281269 0.1341020 0.1463819 0.1641843 0.1759605 0.2159024 0.2187244 0.2296216 0.2356030 0.3709000 0.3952695 0.4276623 0.4400765 0.7245280 0.7559921 0.7806047 0.8149821 0.8939180 0.9175444 0.9491371 0.9934224 1.0231856 1.0499135 1.0908447 1.1293996 1.1822462 1.2251914 1.3054666 1.3240994 1.3832367 1.4640238 1.5070108 1.5215892 1.5869618 1.6082784 1.6327017 1.6727546 1.7630679 1.7739088 1.8069121 1.8630739 1.8921034 1.9161306 1.9839715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.31000000000000 walltime hamilt nach barrier 0.226385116577148 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1957.72 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.23810 0.33333 175 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398546 -3.6394796 -3.6342509 -3.6338821 -3.6272238 -3.6271419 -2.1732710 -2.1732574 -2.1730764 -2.1730689 -2.1729055 -2.1728913 -2.1724544 -2.1724391 -2.1717128 -2.1716561 -1.8257259 -0.6306985 -0.6168152 -0.6126478 -0.3964294 -0.3894717 0.0202921 0.0286861 0.1307770 0.1390754 0.1440896 0.1492312 0.1655031 0.1674037 0.2090088 0.2174941 0.2288781 0.2373314 0.3532033 0.3755574 0.4081732 0.4160077 0.7259165 0.7368635 0.7622950 0.8050233 0.9099999 0.9157608 0.9658544 1.0240487 1.0491134 1.0663392 1.1013321 1.1151192 1.2109091 1.2691912 1.3014065 1.3397382 1.4321929 1.4862129 1.5301140 1.5455483 1.5636536 1.5985481 1.6104120 1.6504615 1.7457342 1.7898250 1.8312510 1.8568705 1.8862331 1.9543784 1.9951289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 688 2 allocate phsc 0.0 MB dimensions 688 cputime hamilt nach barrier 1.58999999999997 walltime hamilt nach barrier 0.233773946762085 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.23 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 789.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.26 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.28571 0.33333 176 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402553 -3.6399359 -3.6338147 -3.6335008 -3.6272151 -3.6271452 -2.1732465 -2.1732299 -2.1730784 -2.1730678 -2.1729001 -2.1728842 -2.1724476 -2.1724216 -2.1717048 -2.1716271 -1.8255248 -0.6295692 -0.6196092 -0.6121655 -0.3901430 -0.3854138 0.0168056 0.0203430 0.1396865 0.1438934 0.1481658 0.1533410 0.1663531 0.1723163 0.2005990 0.2154330 0.2347677 0.2406275 0.3358302 0.3523761 0.3860797 0.4026912 0.7218117 0.7236050 0.7663125 0.8003396 0.9003294 0.9119772 0.9585756 1.0240608 1.0969531 1.1026107 1.1141826 1.1265952 1.2449779 1.2719740 1.3122363 1.3585525 1.4488942 1.4942132 1.5242462 1.5604565 1.5804950 1.5815997 1.6266404 1.6523483 1.7464984 1.8065670 1.8361501 1.8558488 1.8905040 1.9096205 1.9807797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.16999999999996 walltime hamilt nach barrier 0.151945114135742 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.99 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 730.02 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.64 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.33333 0.33333 177 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407508 -3.6399880 -3.6337721 -3.6330246 -3.6272627 -3.6270962 -2.1732304 -2.1731985 -2.1731109 -2.1731027 -2.1729007 -2.1728777 -2.1724536 -2.1724394 -2.1716982 -2.1716314 -1.8253975 -0.6277246 -0.6224190 -0.6119150 -0.3904013 -0.3785935 0.0097862 0.0215534 0.1398499 0.1456025 0.1492069 0.1590358 0.1706454 0.1803751 0.1918837 0.2196849 0.2377657 0.2427373 0.3219517 0.3386740 0.3650131 0.3955385 0.7128396 0.7276114 0.7666202 0.8047929 0.8871185 0.9100365 0.9360831 1.0379216 1.0889201 1.1039955 1.1677840 1.1848210 1.2508265 1.2762322 1.3150747 1.3788790 1.4051868 1.4937195 1.5221031 1.5442189 1.6064028 1.6171820 1.6692951 1.6839759 1.7548396 1.7816831 1.8097078 1.8454883 1.8825377 1.9194393 1.9460462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.1 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 0.720000000000027 walltime hamilt nach barrier 0.189123868942261 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.39 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.59 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.38095 0.33333 178 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409208 -3.6400065 -3.6337574 -3.6328611 -3.6272789 -3.6270793 -2.1732061 -2.1731821 -2.1731262 -2.1730985 -2.1729054 -2.1728849 -2.1724649 -2.1724494 -2.1717072 -2.1716188 -1.8253540 -0.6258906 -0.6245673 -0.6118387 -0.3905225 -0.3762291 0.0074009 0.0223168 0.1392011 0.1452246 0.1493959 0.1626105 0.1748503 0.1820924 0.1869937 0.2239156 0.2401869 0.2408454 0.3139778 0.3420490 0.3510732 0.3932522 0.7098167 0.7329419 0.7619619 0.8091705 0.8844758 0.9123085 0.9199300 1.0485825 1.0788238 1.1054833 1.2022210 1.2226472 1.2280641 1.2924433 1.2991329 1.3695363 1.4074422 1.4797157 1.5088609 1.5562344 1.6217714 1.6615236 1.6643784 1.6956821 1.7554886 1.7689654 1.8005917 1.8477269 1.8631765 1.9181198 1.9626967 1.9769649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.64999999999998 walltime hamilt nach barrier 0.243447065353394 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1930.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.30 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.26 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.76190 0.33333 179 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6393366 -3.6392716 -3.6343646 -3.6343008 -3.6277434 -3.6266514 -2.1734419 -2.1733317 -2.1729883 -2.1729524 -2.1729443 -2.1729031 -2.1723979 -2.1723578 -2.1717592 -2.1717133 -1.8271178 -0.6219998 -0.6186473 -0.6090332 -0.4658634 -0.3887954 0.0425755 0.0667129 0.0830025 0.0922224 0.1294045 0.1460096 0.1661033 0.2186313 0.2410225 0.2494046 0.2509411 0.2593241 0.4098789 0.4193381 0.4761395 0.5466357 0.7069182 0.7316980 0.7583928 0.8517953 0.9050589 0.9139933 0.9487241 0.9572520 0.9750283 0.9950905 1.0398639 1.0545089 1.0987728 1.2015455 1.2413387 1.3411314 1.3678270 1.4270802 1.4581105 1.4676192 1.5586543 1.5790690 1.6121894 1.6840727 1.7310789 1.7712563 1.8176092 1.8348622 1.8700381 1.8907425 1.9406028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.67000000000007 walltime hamilt nach barrier 0.244615077972412 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.47 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.80952 0.33333 180 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399351 -3.6392359 -3.6343890 -3.6337017 -3.6278082 -3.6265905 -2.1734684 -2.1733398 -2.1729849 -2.1729448 -2.1729384 -2.1728876 -2.1724076 -2.1723634 -2.1717765 -2.1717071 -1.8272958 -0.6199311 -0.6181574 -0.6098529 -0.4742057 -0.3888751 0.0363733 0.0660894 0.0801172 0.0932881 0.1216410 0.1580000 0.1742286 0.2221621 0.2470340 0.2558391 0.2595478 0.2738516 0.3857400 0.4389041 0.4819462 0.5390983 0.7044685 0.7339200 0.7692709 0.8241047 0.8876549 0.9075147 0.9170172 0.9635174 0.9812045 0.9999932 1.0414976 1.0725869 1.1380781 1.1973349 1.2253107 1.3396944 1.3690792 1.4284879 1.4579720 1.4706952 1.5452483 1.5665946 1.6314093 1.6561961 1.7090005 1.7352074 1.8001669 1.8225982 1.8455444 1.9040825 1.9354470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.66999999999996 walltime hamilt nach barrier 0.243201017379761 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.83 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.6, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.85714 0.33333 181 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402651 -3.6392010 -3.6344176 -3.6333717 -3.6278411 -3.6265589 -2.1734509 -2.1733168 -2.1729716 -2.1729415 -2.1729207 -2.1728824 -2.1723939 -2.1723620 -2.1717756 -2.1716924 -1.8273894 -0.6204498 -0.6149303 -0.6115909 -0.4785662 -0.3889272 0.0324017 0.0647614 0.0784142 0.0975400 0.1160800 0.1625038 0.1796369 0.2247906 0.2503684 0.2589848 0.2607193 0.2977385 0.3582065 0.4572580 0.4891648 0.5172355 0.7199516 0.7423578 0.7652814 0.8195982 0.8613874 0.8827706 0.9048297 0.9655689 0.9884955 1.0089255 1.0535487 1.0846167 1.1472935 1.2067999 1.2345551 1.3129993 1.3833654 1.4170231 1.4719086 1.4863227 1.5094277 1.5775781 1.6194663 1.6609780 1.6839891 1.7223336 1.7821896 1.7840935 1.8375218 1.9258279 1.9767833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.28999999999996 walltime hamilt nach barrier 0.171349048614502 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.66 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.09524 0.38095 182 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6391578 -3.6368822 -3.6367824 -3.6345221 -3.6274501 -3.6269298 -2.1733509 -2.1732809 -2.1730296 -2.1729983 -2.1729277 -2.1728929 -2.1724412 -2.1724347 -2.1717458 -2.1716814 -1.8264170 -0.6307417 -0.6149411 -0.6099336 -0.4289644 -0.3913630 0.0349112 0.0628031 0.1025620 0.1099885 0.1178162 0.1452967 0.1578424 0.1959420 0.2185272 0.2227090 0.2291366 0.2425943 0.3918381 0.4336146 0.4482401 0.4981286 0.7099329 0.7713637 0.8042227 0.8476088 0.8575659 0.9035222 0.9389494 0.9672545 0.9799072 1.0185264 1.0846455 1.1252724 1.1402864 1.1999960 1.2602324 1.3067152 1.3917962 1.4015977 1.4901549 1.5076856 1.5596416 1.5960390 1.6299828 1.7238865 1.7616745 1.7799182 1.8060424 1.8409523 1.8996948 1.9331521 1.9577763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.61000000000001 walltime hamilt nach barrier 0.239105939865112 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.14286 0.38095 183 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6392764 -3.6379099 -3.6357755 -3.6344226 -3.6273367 -3.6270375 -2.1733133 -2.1732678 -2.1730411 -2.1730231 -2.1729185 -2.1728976 -2.1724487 -2.1724319 -2.1717223 -2.1716648 -1.8261592 -0.6318318 -0.6138988 -0.6117052 -0.4147297 -0.3927733 0.0287263 0.0490244 0.1133055 0.1209660 0.1276593 0.1415169 0.1651239 0.1814346 0.2158731 0.2199617 0.2273468 0.2350855 0.3845664 0.4179898 0.4376635 0.4640035 0.7114865 0.7717307 0.8113067 0.8257847 0.8560956 0.9242773 0.9390607 0.9666486 1.0030613 1.0477531 1.0884432 1.1173230 1.1663177 1.1997302 1.3034901 1.3150084 1.3937842 1.4533310 1.4975670 1.5189284 1.5744522 1.5859104 1.6151727 1.6692728 1.7611508 1.7742967 1.7980511 1.8640303 1.9095589 1.9304314 1.9749563 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.240323066711426 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.12 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.19048 0.38095 184 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393869 -3.6389645 -3.6347458 -3.6343291 -3.6272303 -3.6271381 -2.1732809 -2.1732711 -2.1730647 -2.1730509 -2.1728973 -2.1728894 -2.1724536 -2.1724516 -2.1717068 -2.1716563 -1.8259222 -0.6317829 -0.6140509 -0.6131442 -0.4013199 -0.3943692 0.0255319 0.0349643 0.1248231 0.1322602 0.1388878 0.1399754 0.1669769 0.1701531 0.2142706 0.2192913 0.2256360 0.2338259 0.3717922 0.3975991 0.4256472 0.4321067 0.7176152 0.7576825 0.7752996 0.8140050 0.8998444 0.9312872 0.9576726 0.9872140 1.0260174 1.0376914 1.0963365 1.1134323 1.1782528 1.2524157 1.3085916 1.3206272 1.4398069 1.4876232 1.5233008 1.5246530 1.5503443 1.5792476 1.5991479 1.6389014 1.7511981 1.7794064 1.8057567 1.8726372 1.9089316 1.9525241 1.9904619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.58000000000004 walltime hamilt nach barrier 0.236440896987915 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.64 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.23810 0.38095 185 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398540 -3.6394793 -3.6342509 -3.6338819 -3.6272224 -3.6271418 -2.1732677 -2.1732494 -2.1730569 -2.1730541 -2.1728982 -2.1728787 -2.1724528 -2.1724453 -2.1716980 -2.1716467 -1.8257259 -0.6306814 -0.6168127 -0.6126731 -0.3959547 -0.3899863 0.0225887 0.0266752 0.1324200 0.1387052 0.1438383 0.1471186 0.1656571 0.1674121 0.2079256 0.2182102 0.2311519 0.2374372 0.3546406 0.3739186 0.4034759 0.4180859 0.7189938 0.7436001 0.7645299 0.8052721 0.9147578 0.9257239 0.9624453 1.0042337 1.0483028 1.0729621 1.1018962 1.1053243 1.2154222 1.2902687 1.2980842 1.3362347 1.4478415 1.4896167 1.5177464 1.5429398 1.5634989 1.5668997 1.6165677 1.6515327 1.7403675 1.7943903 1.8270990 1.8688201 1.8872238 1.9305388 1.9840039 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.64999999999998 walltime hamilt nach barrier 0.239286899566650 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 802.75 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.28571 0.38095 186 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404968 -3.6395469 -3.6341948 -3.6332614 -3.6272853 -3.6270785 -2.1732627 -2.1732287 -2.1731030 -2.1730905 -2.1729102 -2.1728864 -2.1724650 -2.1724372 -2.1717142 -2.1716537 -1.8255860 -0.6287267 -0.6198161 -0.6124248 -0.3972274 -0.3818296 0.0150753 0.0287002 0.1325808 0.1415784 0.1458628 0.1532914 0.1688636 0.1728053 0.2008662 0.2190255 0.2357593 0.2414665 0.3398454 0.3534392 0.3825203 0.4105727 0.7166063 0.7332739 0.7699783 0.8022175 0.9057755 0.9197875 0.9470021 1.0156123 1.0851511 1.0904312 1.1174433 1.1379852 1.2448790 1.2742811 1.3147901 1.3540209 1.3937358 1.4923715 1.5150771 1.5483661 1.5799119 1.5910713 1.6658850 1.6822822 1.7530908 1.7943353 1.8013472 1.8516171 1.8874479 1.9024183 1.9531831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.52000000000010 walltime hamilt nach barrier 0.233468055725098 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.55 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.33333 0.38095 187 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408322 -3.6395813 -3.6341644 -3.6329371 -3.6273171 -3.6270442 -2.1732358 -2.1731916 -2.1731046 -2.1730821 -2.1729085 -2.1728827 -2.1724551 -2.1724384 -2.1717155 -2.1716361 -1.8255132 -0.6262645 -0.6227770 -0.6123240 -0.3979437 -0.3775682 0.0110887 0.0309349 0.1312327 0.1420448 0.1452308 0.1569982 0.1760234 0.1774842 0.1944868 0.2219393 0.2384432 0.2410836 0.3291151 0.3497241 0.3650134 0.4066049 0.7151395 0.7332127 0.7653894 0.8087440 0.9015526 0.9169906 0.9246639 1.0352572 1.0740898 1.0905637 1.1637304 1.1968785 1.2381922 1.2625496 1.3021007 1.3393511 1.3915449 1.4768520 1.5254087 1.5533353 1.6077115 1.6300763 1.6643079 1.6909263 1.7661214 1.7809047 1.7981788 1.8419828 1.8710920 1.9143143 1.9576339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.39999999999998 walltime hamilt nach barrier 0.232903003692627 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.22 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.75 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.71429 0.38095 188 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6389809 -3.6388942 -3.6347512 -3.6346658 -3.6276597 -3.6267304 -2.1733866 -2.1733143 -2.1730054 -2.1729564 -2.1729537 -2.1728872 -2.1724258 -2.1723981 -2.1717508 -2.1716878 -1.8269036 -0.6254851 -0.6175031 -0.6087200 -0.4548398 -0.3894848 0.0460322 0.0662642 0.0890590 0.0951079 0.1295534 0.1382777 0.1580399 0.2148065 0.2335338 0.2375545 0.2397479 0.2568822 0.4062333 0.4282594 0.4661481 0.5424884 0.7212853 0.7269094 0.7492270 0.8752477 0.9059630 0.9330794 0.9393620 0.9403127 0.9700263 1.0414458 1.0426043 1.0544342 1.0839962 1.2161892 1.2509753 1.3017590 1.3620732 1.4131755 1.4601817 1.4810332 1.5742188 1.5900211 1.6038019 1.7016141 1.7675742 1.8028399 1.8217171 1.8253226 1.8994254 1.9338713 1.9426806 1.9994606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.38999999999999 walltime hamilt nach barrier 0.229720115661621 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.94 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.04 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.76190 0.38095 189 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6397000 -3.6388550 -3.6347787 -3.6339446 -3.6277369 -3.6266574 -2.1734478 -2.1733096 -2.1729868 -2.1729532 -2.1729452 -2.1728927 -2.1723854 -2.1723769 -2.1717561 -2.1716930 -1.8270868 -0.6218806 -0.6186292 -0.6095296 -0.4642911 -0.3890055 0.0432551 0.0654348 0.0838473 0.0947677 0.1295905 0.1424134 0.1670730 0.2181200 0.2406834 0.2443920 0.2553526 0.2615377 0.4032731 0.4201136 0.4718452 0.5368345 0.7198853 0.7311068 0.7623127 0.8470803 0.9020418 0.9113901 0.9443080 0.9589907 0.9839181 0.9992446 1.0274685 1.0704559 1.1228291 1.2034764 1.2256469 1.3173558 1.3700878 1.4312814 1.4601520 1.4817812 1.5601411 1.5739740 1.6156965 1.6772918 1.7310259 1.7606009 1.7869028 1.8593338 1.8850703 1.8918717 1.9621145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.34999999999991 walltime hamilt nach barrier 0.230171918869019 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.36 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1946.68 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 730.01 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.68 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.80952 0.38095 190 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401865 -3.6388048 -3.6348212 -3.6334614 -3.6277861 -3.6266105 -2.1734689 -2.1733196 -2.1729829 -2.1729507 -2.1729345 -2.1728902 -2.1724194 -2.1723901 -2.1717744 -2.1717020 -1.8272047 -0.6196450 -0.6179376 -0.6113130 -0.4703025 -0.3887559 0.0390030 0.0648605 0.0803916 0.0988069 0.1224948 0.1495771 0.1745838 0.2218528 0.2455880 0.2496789 0.2606400 0.2781306 0.3719906 0.4387889 0.4747853 0.5161430 0.7337449 0.7437140 0.7833263 0.8189527 0.8781694 0.9029239 0.9247786 0.9514769 0.9914445 1.0032309 1.0302924 1.0836132 1.1446768 1.2030243 1.2274158 1.3058125 1.3835987 1.4397006 1.4724705 1.5010842 1.5393564 1.5707673 1.6188222 1.6404528 1.7085616 1.7204648 1.7711510 1.7922679 1.8841416 1.9481961 1.9754603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.244516849517822 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.94 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 781.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.88 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.85714 0.38095 191 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6403534 -3.6387874 -3.6348355 -3.6332949 -3.6278029 -3.6265945 -2.1734386 -2.1733055 -2.1729867 -2.1729428 -2.1729305 -2.1728879 -2.1724027 -2.1723766 -2.1717763 -2.1716903 -1.8272453 -0.6198494 -0.6154393 -0.6131967 -0.4723655 -0.3886800 0.0372833 0.0644752 0.0791962 0.1016433 0.1191370 0.1517388 0.1771912 0.2235713 0.2473451 0.2521239 0.2607876 0.2916452 0.3536888 0.4517596 0.4745051 0.5023584 0.7436332 0.7581506 0.7767464 0.8235213 0.8602191 0.8979637 0.9041260 0.9556534 0.9989816 0.9992447 1.0402858 1.0890370 1.1411025 1.1963509 1.2568783 1.2878711 1.4036838 1.4310410 1.4869422 1.5052938 1.5135935 1.5897780 1.6009092 1.6531006 1.6768521 1.7083624 1.7665213 1.7706037 1.8819616 1.9453978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.65999999999997 walltime hamilt nach barrier 0.239319086074829 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.79 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.09524 0.42857 192 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6387504 -3.6373030 -3.6363697 -3.6349324 -3.6273468 -3.6270295 -2.1733346 -2.1732861 -2.1730290 -2.1730087 -2.1729185 -2.1728885 -2.1724487 -2.1724409 -2.1717278 -2.1716603 -1.8262963 -0.6325550 -0.6142855 -0.6097188 -0.4184187 -0.3954703 0.0330707 0.0515172 0.1111012 0.1152178 0.1235816 0.1369928 0.1668157 0.1882455 0.2132662 0.2205177 0.2220713 0.2371899 0.3951988 0.4307755 0.4536476 0.4903945 0.6979762 0.7770559 0.8118111 0.8366525 0.8499847 0.8975090 0.9414155 0.9824042 0.9936707 1.0376151 1.0742078 1.1132081 1.1564910 1.1748201 1.2992734 1.3110682 1.3832128 1.4440452 1.4910792 1.5051264 1.5749158 1.5865002 1.6162026 1.6668063 1.7518345 1.7805595 1.7832287 1.8364990 1.9385929 1.9505372 1.9881310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.22000000000003 walltime hamilt nach barrier 0.161453008651733 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.94 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.14286 0.42857 193 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6388641 -3.6384059 -3.6352882 -3.6348335 -3.6272371 -3.6271359 -2.1732957 -2.1732807 -2.1730596 -2.1730395 -2.1729149 -2.1728947 -2.1724485 -2.1724483 -2.1717227 -2.1716548 -1.8260964 -0.6327434 -0.6135882 -0.6115707 -0.4057031 -0.3983645 0.0300247 0.0400298 0.1198113 0.1262172 0.1319825 0.1342365 0.1703798 0.1751482 0.2157780 0.2185228 0.2218244 0.2326809 0.3882586 0.4144147 0.4438554 0.4546567 0.7045440 0.7725750 0.8064987 0.8226144 0.8602015 0.9256592 0.9446654 0.9783812 1.0133407 1.0404663 1.0876682 1.1095941 1.1490153 1.2212732 1.3029690 1.3120959 1.4445233 1.4941531 1.5060326 1.5191149 1.5376653 1.5716311 1.5922093 1.6254154 1.7478473 1.7823855 1.7948286 1.8579180 1.9300846 1.9550980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.22000000000003 walltime hamilt nach barrier 0.223770141601562 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.44 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.58 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.43 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.19048 0.42857 194 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393864 -3.6389654 -3.6347453 -3.6343291 -3.6272303 -3.6271383 -2.1732921 -2.1732619 -2.1730724 -2.1730457 -2.1728959 -2.1728849 -2.1724514 -2.1724441 -2.1717109 -2.1716495 -1.8259222 -0.6317686 -0.6140496 -0.6131661 -0.4013431 -0.3943494 0.0274214 0.0330124 0.1255818 0.1327617 0.1384428 0.1389341 0.1672138 0.1698304 0.2136859 0.2189118 0.2267504 0.2346927 0.3739674 0.3956025 0.4221344 0.4342464 0.7115633 0.7646882 0.7742054 0.8135554 0.8996547 0.9390312 0.9607114 0.9899177 1.0111034 1.0425718 1.0938408 1.1082745 1.1806950 1.2677524 1.2978186 1.3205200 1.4521821 1.4900603 1.5125856 1.5198543 1.5527733 1.5608016 1.6073539 1.6383506 1.7443221 1.7879488 1.8068195 1.8704802 1.9151251 1.9502099 1.9762126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.27999999999997 walltime hamilt nach barrier 0.222093105316162 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.02 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.23810 0.42857 195 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401596 -3.6390445 -3.6346769 -3.6335773 -3.6273044 -3.6270619 -2.1732855 -2.1732438 -2.1730868 -2.1730587 -2.1729024 -2.1728850 -2.1724482 -2.1724357 -2.1717017 -2.1716390 -1.8257875 -0.6298046 -0.6169960 -0.6129641 -0.4038677 -0.3855250 0.0205503 0.0356353 0.1252517 0.1354050 0.1402968 0.1488950 0.1661276 0.1714281 0.2085629 0.2193432 0.2342870 0.2395965 0.3577283 0.3719643 0.4016004 0.4256529 0.7125746 0.7533564 0.7707626 0.8049990 0.9176400 0.9263785 0.9559154 1.0007407 1.0494745 1.0659433 1.0989282 1.1078410 1.2193331 1.2811106 1.2991054 1.3367051 1.3931919 1.4803857 1.5035968 1.5343778 1.5664675 1.5913143 1.6594117 1.6706661 1.7503609 1.7936873 1.8080565 1.8711025 1.8754147 1.8994983 1.9610525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.25999999999999 walltime hamilt nach barrier 0.222440958023071 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1269.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.55 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.28571 0.42857 196 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406541 -3.6390950 -3.6346323 -3.6330987 -3.6273514 -3.6270130 -2.1732679 -2.1732113 -2.1730869 -2.1730626 -2.1728973 -2.1728844 -2.1724546 -2.1724362 -2.1716981 -2.1716351 -1.8257027 -0.6271466 -0.6201897 -0.6128932 -0.4055952 -0.3799277 0.0157880 0.0397775 0.1228815 0.1371680 0.1389723 0.1549120 0.1685172 0.1780554 0.2038252 0.2212917 0.2384612 0.2414932 0.3465127 0.3552321 0.3865334 0.4203179 0.7130413 0.7446120 0.7715763 0.8059928 0.9122841 0.9233012 0.9365208 1.0209975 1.0716392 1.0775259 1.1142751 1.1480923 1.2366441 1.2582172 1.2979615 1.3181342 1.3826441 1.4740511 1.5246035 1.5539132 1.5857288 1.5956229 1.6701460 1.7078266 1.7510166 1.7741153 1.8020107 1.8586550 1.8767967 1.9070801 1.9480167 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 688 2 allocate phsc 0.0 MB dimensions 688 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.234703063964844 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.23 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.65 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.12 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 0.42857 197 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6408224 -3.6391122 -3.6346166 -3.6329352 -3.6273673 -3.6269944 -2.1732389 -2.1732019 -2.1730611 -2.1730558 -2.1729012 -2.1728750 -2.1724630 -2.1724533 -2.1716950 -2.1716146 -1.8256737 -0.6248801 -0.6226239 -0.6128782 -0.4062085 -0.3780142 0.0141604 0.0416797 0.1217300 0.1375891 0.1382128 0.1565680 0.1698158 0.1831401 0.2010439 0.2224452 0.2396384 0.2409647 0.3414235 0.3521393 0.3794909 0.4184827 0.7140177 0.7435422 0.7662944 0.8113441 0.9140368 0.9163405 0.9274272 1.0408355 1.0608935 1.0741616 1.1390259 1.2047910 1.2138014 1.2276993 1.2957052 1.3050478 1.3895799 1.4753327 1.5414821 1.5588616 1.6115908 1.6152242 1.6431831 1.6669558 1.7624142 1.7919250 1.8028386 1.8647172 1.8705839 1.9158232 1.9827559 1.9976121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.60000000000002 walltime hamilt nach barrier 0.220511198043823 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.50 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 0.42857 198 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6385758 -3.6384698 -3.6351842 -3.6350788 -3.6275656 -3.6268202 -2.1733856 -2.1733216 -2.1730218 -2.1729757 -2.1729506 -2.1728875 -2.1724546 -2.1724094 -2.1717552 -2.1716878 -1.8267033 -0.6286689 -0.6163700 -0.6084273 -0.4434275 -0.3908910 0.0438935 0.0660389 0.0961711 0.0990558 0.1186282 0.1479093 0.1494855 0.2114017 0.2254387 0.2258870 0.2313013 0.2525869 0.4008219 0.4462364 0.4552960 0.5374859 0.7054243 0.7406816 0.7512830 0.8877534 0.8905998 0.9254221 0.9293214 0.9638442 0.9760064 1.0310110 1.0386345 1.0923577 1.1116234 1.2109037 1.2615239 1.2947021 1.3425426 1.3890680 1.4582863 1.4876596 1.5967605 1.5970831 1.6147977 1.7291631 1.7625810 1.8040476 1.8355819 1.8489901 1.8859762 1.9043562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.60000000000002 walltime hamilt nach barrier 0.239689111709595 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.71429 0.42857 199 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6394009 -3.6384293 -3.6352136 -3.6342535 -3.6276540 -3.6267351 -2.1734016 -2.1733086 -2.1730103 -2.1729573 -2.1729395 -2.1728885 -2.1724166 -2.1723964 -2.1717457 -2.1716804 -1.8268728 -0.6253342 -0.6174797 -0.6091986 -0.4534879 -0.3894569 0.0455939 0.0657564 0.0903795 0.0973683 0.1265708 0.1384426 0.1590220 0.2134190 0.2333090 0.2341226 0.2436722 0.2585690 0.4078636 0.4208453 0.4618945 0.5336784 0.7164126 0.7357040 0.7589265 0.8649855 0.8985955 0.9245241 0.9387589 0.9605441 0.9783604 1.0133558 1.0557610 1.0789280 1.1085880 1.2082637 1.2429855 1.2807556 1.3593787 1.4182234 1.4568282 1.4866767 1.5701407 1.6044061 1.6058182 1.7024345 1.7520203 1.7887907 1.8098803 1.8697294 1.8916564 1.9195076 1.9669377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.64999999999998 walltime hamilt nach barrier 0.244771003723145 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.87 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.94 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 781.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.04 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.76190 0.42857 200 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400321 -3.6383648 -3.6352698 -3.6336258 -3.6277176 -3.6266748 -2.1734243 -2.1732846 -2.1730010 -2.1729541 -2.1729366 -2.1728941 -2.1724240 -2.1723887 -2.1717523 -2.1716970 -1.8269965 -0.6215768 -0.6183479 -0.6109545 -0.4607130 -0.3885699 0.0435087 0.0649488 0.0860050 0.1003515 0.1302735 0.1342374 0.1681519 0.2169759 0.2395407 0.2398689 0.2580032 0.2640542 0.3872954 0.4209623 0.4647024 0.5144879 0.7315834 0.7473524 0.7848759 0.8306389 0.8888370 0.9131630 0.9363615 0.9732702 0.9886934 0.9996496 1.0194132 1.0922828 1.1468951 1.1981099 1.2223615 1.2860901 1.3803153 1.4429034 1.4771308 1.4969409 1.5456364 1.5887482 1.6259764 1.6530465 1.7177667 1.7399948 1.7792010 1.8198104 1.9258631 1.9468689 1.9851573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.67000000000007 walltime hamilt nach barrier 0.245450019836426 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 759.41 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.08 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.80952 0.42857 201 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403625 -3.6383308 -3.6353002 -3.6332968 -3.6277512 -3.6266426 -2.1734551 -2.1732996 -2.1729766 -2.1729654 -2.1729423 -2.1728827 -2.1724075 -2.1723907 -2.1717740 -2.1716890 -1.8270618 -0.6191020 -0.6177081 -0.6134434 -0.4644880 -0.3881541 0.0413665 0.0643315 0.0837080 0.1045720 0.1245315 0.1382790 0.1730993 0.2203655 0.2431207 0.2446418 0.2611778 0.2769709 0.3593011 0.4387057 0.4601878 0.4963763 0.7492793 0.7636532 0.7946535 0.8193073 0.8686442 0.9078281 0.9361087 0.9470157 0.9826647 1.0094184 1.0330485 1.0947606 1.1446557 1.1853529 1.2538736 1.2778232 1.4081574 1.4546454 1.4829833 1.5166641 1.5296471 1.5833695 1.6064904 1.6485272 1.6811189 1.7171891 1.7575659 1.7740680 1.9302736 1.9596986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.66999999999996 walltime hamilt nach barrier 0.242611885070801 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2017.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.50 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.09524 0.47619 202 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6382989 -3.6378130 -3.6358672 -3.6353844 -3.6272413 -3.6271342 -2.1733242 -2.1733086 -2.1730472 -2.1730224 -2.1729202 -2.1728967 -2.1724715 -2.1724604 -2.1717353 -2.1716684 -1.8262331 -0.6334950 -0.6139389 -0.6096070 -0.4092114 -0.4012373 0.0333169 0.0437014 0.1165433 0.1214800 0.1271177 0.1294153 0.1745608 0.1812696 0.2115430 0.2144710 0.2219038 0.2334280 0.4009170 0.4215112 0.4658199 0.4811137 0.6919919 0.7797739 0.8169435 0.8303581 0.8460562 0.8910794 0.9424104 0.9992250 1.0036165 1.0489900 1.0652402 1.1085421 1.1353916 1.1859272 1.2948028 1.3071865 1.4387751 1.4859433 1.4926091 1.5171132 1.5252480 1.5832508 1.6038061 1.6210490 1.7394624 1.7664566 1.8037547 1.8271498 1.9303639 1.9965264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.241607904434204 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.110 76.18 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 1.0 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.14286 0.47619 203 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6388641 -3.6384052 -3.6352884 -3.6348334 -3.6272367 -3.6271364 -2.1732958 -2.1732791 -2.1730682 -2.1730385 -2.1729118 -2.1728957 -2.1724490 -2.1724458 -2.1717277 -2.1716593 -1.8260964 -0.6327348 -0.6136012 -0.6115701 -0.4058646 -0.3981923 0.0310052 0.0388615 0.1201423 0.1265882 0.1319619 0.1336306 0.1704365 0.1750310 0.2157911 0.2181493 0.2217319 0.2335356 0.3905501 0.4119059 0.4427844 0.4557138 0.7016107 0.7741768 0.8064248 0.8226808 0.8597870 0.9247324 0.9457901 0.9880588 1.0145334 1.0341316 1.0845415 1.1108154 1.1469447 1.2281783 1.2955846 1.3126012 1.4495880 1.4925983 1.5030089 1.5162477 1.5368386 1.5651414 1.6017862 1.6240155 1.7438169 1.7840016 1.8028594 1.8511165 1.9356084 1.9635481 1.9866713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.53999999999996 walltime hamilt nach barrier 0.219343185424805 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.18 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.19048 0.47619 204 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6397492 -3.6384944 -3.6352071 -3.6339675 -3.6273218 -3.6270475 -2.1733059 -2.1732472 -2.1730572 -2.1730349 -2.1729011 -2.1728834 -2.1724477 -2.1724432 -2.1717046 -2.1716441 -1.8259844 -0.6308631 -0.6142089 -0.6134826 -0.4098401 -0.3892762 0.0256588 0.0419067 0.1189364 0.1283153 0.1333242 0.1448962 0.1644798 0.1753944 0.2144468 0.2183933 0.2320737 0.2377792 0.3754292 0.3929007 0.4193016 0.4428892 0.7082209 0.7717864 0.7800561 0.8138800 0.8969297 0.9322297 0.9532308 1.0018605 1.0112945 1.0415520 1.0810426 1.1162210 1.1884597 1.2557943 1.2914118 1.3242468 1.3984103 1.4630431 1.4954979 1.5236240 1.5668329 1.5923192 1.6320713 1.6691898 1.7560346 1.7916194 1.8065750 1.8619285 1.8981006 1.9198181 1.9626272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.48999999999990 walltime hamilt nach barrier 0.235618829727173 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.23810 0.47619 205 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403896 -3.6385593 -3.6351488 -3.6333449 -3.6273837 -3.6269851 -2.1732988 -2.1732365 -2.1730757 -2.1730499 -2.1729102 -2.1728903 -2.1724563 -2.1724385 -2.1717142 -2.1716404 -1.8259054 -0.6281436 -0.6173408 -0.6134931 -0.4129261 -0.3828991 0.0209752 0.0479682 0.1151883 0.1304932 0.1324635 0.1535148 0.1622282 0.1800232 0.2116813 0.2211508 0.2388601 0.2416979 0.3625080 0.3684707 0.4072537 0.4343067 0.7107223 0.7624158 0.7780655 0.8070329 0.9137359 0.9220012 0.9450676 1.0158087 1.0519810 1.0533131 1.1002676 1.1039257 1.2217987 1.2575850 1.2775977 1.3039322 1.3888979 1.4567150 1.5106786 1.5383692 1.5717594 1.6016612 1.6646271 1.7194378 1.7400370 1.7747429 1.8131176 1.8589257 1.8815161 1.8958437 1.9456098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.39999999999998 walltime hamilt nach barrier 0.230025053024292 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.28571 0.47619 206 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407238 -3.6385932 -3.6351178 -3.6330196 -3.6274155 -3.6269521 -2.1732908 -2.1732206 -2.1730586 -2.1730455 -2.1729015 -2.1728750 -2.1724549 -2.1724345 -2.1717015 -2.1716522 -1.8258646 -0.6250662 -0.6205877 -0.6135286 -0.4146039 -0.3795955 0.0184569 0.0526978 0.1122376 0.1294525 0.1335871 0.1571425 0.1618980 0.1868237 0.2102856 0.2232506 0.2395174 0.2435004 0.3540331 0.3572361 0.3987044 0.4304286 0.7134686 0.7564061 0.7717036 0.8130071 0.9075942 0.9132923 0.9484029 1.0362763 1.0563550 1.0652075 1.1009174 1.1535717 1.2100963 1.2219292 1.2781407 1.2873512 1.3946005 1.4770547 1.5383568 1.5626118 1.5850009 1.6020797 1.6394763 1.6789754 1.7349638 1.7900950 1.8119218 1.8623576 1.9022295 1.9123212 1.9541373 1.9974058 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.38000000000000 walltime hamilt nach barrier 0.231740951538086 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.46 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.88 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.61905 0.47619 207 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6381309 -3.6380081 -3.6356520 -3.6355309 -3.6274633 -3.6269185 -2.1733669 -2.1733145 -2.1730188 -2.1729909 -2.1729362 -2.1728782 -2.1724736 -2.1724400 -2.1717564 -2.1716848 -1.8265350 -0.6312894 -0.6153838 -0.6081816 -0.4321890 -0.3934262 0.0401984 0.0600205 0.1038335 0.1040287 0.1173449 0.1407757 0.1581732 0.2083740 0.2143144 0.2173937 0.2255517 0.2466137 0.4020835 0.4435257 0.4632244 0.5313202 0.6890964 0.7533380 0.7580949 0.8743101 0.8821915 0.9187883 0.9253894 0.9897563 0.9928383 1.0148399 1.0455590 1.1135203 1.1297007 1.1946605 1.2691488 1.3148270 1.3328523 1.3815640 1.4585680 1.4912991 1.5860074 1.6196868 1.6423661 1.7482329 1.7542478 1.7573638 1.7932689 1.8209050 1.9090678 1.9587705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.35000000000002 walltime hamilt nach barrier 0.226444005966187 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.66667 0.47619 208 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6390431 -3.6379675 -3.6356847 -3.6346189 -3.6275611 -3.6268241 -2.1733822 -2.1733120 -2.1730161 -2.1729790 -2.1729399 -2.1728889 -2.1724335 -2.1724154 -2.1717482 -2.1716807 -1.8266729 -0.6285011 -0.6163354 -0.6088897 -0.4423158 -0.3906072 0.0431309 0.0653192 0.0975772 0.1011112 0.1167544 0.1479964 0.1504747 0.2084481 0.2253399 0.2257059 0.2335239 0.2539686 0.4028930 0.4376017 0.4516546 0.5293674 0.6978527 0.7499882 0.7623050 0.8678978 0.8947732 0.9102555 0.9464839 0.9709706 0.9837150 1.0097394 1.0766942 1.1068616 1.1138162 1.2065989 1.2445910 1.2816309 1.3435629 1.3910912 1.4554889 1.4893797 1.5923992 1.5975559 1.6350614 1.7323602 1.7418816 1.8262636 1.8297263 1.8569266 1.8843250 1.8993089 1.9881122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.19999999999993 walltime hamilt nach barrier 0.155770063400269 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.02 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.71429 0.47619 209 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398045 -3.6378905 -3.6357545 -3.6338603 -3.6276376 -3.6267493 -2.1733998 -2.1732836 -2.1730025 -2.1729715 -2.1729409 -2.1728831 -2.1724289 -2.1724027 -2.1717461 -2.1716743 -1.8267834 -0.6249592 -0.6172159 -0.6105787 -0.4502633 -0.3886688 0.0432353 0.0673699 0.0930404 0.1026887 0.1196868 0.1390487 0.1606838 0.2104265 0.2311706 0.2328272 0.2474513 0.2597996 0.4028811 0.4085942 0.4552089 0.5119741 0.7116373 0.7603648 0.7873686 0.8384455 0.8888748 0.9202321 0.9382769 0.9803196 0.9865285 1.0006552 1.0547614 1.1060385 1.1451342 1.1941638 1.2341445 1.2598519 1.3674678 1.4348461 1.4626004 1.4967059 1.5558916 1.6080973 1.6305089 1.6906997 1.7291458 1.7531423 1.8271790 1.8489171 1.9204141 1.9379972 1.9894894 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.63999999999999 walltime hamilt nach barrier 0.242956876754761 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.69 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.76190 0.47619 210 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402933 -3.6378408 -3.6357994 -3.6333782 -3.6276870 -3.6267024 -2.1734118 -2.1732717 -2.1730064 -2.1729865 -2.1729349 -2.1728937 -2.1724304 -2.1724188 -2.1717656 -2.1716764 -1.8268550 -0.6211485 -0.6178193 -0.6131231 -0.4553307 -0.3875602 0.0418756 0.0674567 0.0903201 0.1069051 0.1232013 0.1318698 0.1677688 0.2146077 0.2373532 0.2378639 0.2571279 0.2652179 0.3699576 0.4208187 0.4521735 0.4923692 0.7308981 0.7749147 0.8058738 0.8200657 0.8800867 0.9137781 0.9386363 0.9691448 0.9865582 1.0169639 1.0277649 1.1084963 1.1553146 1.1740447 1.2386639 1.2742146 1.4019527 1.4537417 1.4982800 1.5088553 1.5297099 1.5988242 1.6283917 1.6484471 1.6758306 1.7441847 1.7723790 1.8011101 1.9499485 1.9710484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.48999999999990 walltime hamilt nach barrier 0.238070011138916 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.69 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.80952 0.47619 211 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6404607 -3.6378239 -3.6358148 -3.6332119 -3.6277034 -3.6266865 -2.1734406 -2.1732724 -2.1729921 -2.1729778 -2.1729337 -2.1728799 -2.1724204 -2.1724021 -2.1717585 -2.1716840 -1.8268797 -0.6187220 -0.6177560 -0.6153768 -0.4570711 -0.3872032 0.0411606 0.0672650 0.0894063 0.1095146 0.1246846 0.1285627 0.1700349 0.2166912 0.2396457 0.2412720 0.2589504 0.2698024 0.3548719 0.4373691 0.4388477 0.4847995 0.7468553 0.7717081 0.7983534 0.8349176 0.8728019 0.9140770 0.9447025 0.9563840 0.9686899 1.0250247 1.0378219 1.1037162 1.1492699 1.1663691 1.2492539 1.2812672 1.4341215 1.4659108 1.4876349 1.5185267 1.5353411 1.5657662 1.6248118 1.6421142 1.6736491 1.7222506 1.7670370 1.7695390 1.9470965 1.9794465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.38000000000011 walltime hamilt nach barrier 0.228919982910156 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 699.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.65 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.14286 0.52381 212 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6392757 -3.6379101 -3.6357760 -3.6344225 -3.6273366 -3.6270373 -2.1733078 -2.1732684 -2.1730516 -2.1730287 -2.1729178 -2.1728896 -2.1724496 -2.1724400 -2.1717208 -2.1716537 -1.8261592 -0.6318080 -0.6139389 -0.6117031 -0.4147771 -0.3927014 0.0299420 0.0472441 0.1142548 0.1211711 0.1274125 0.1408748 0.1651788 0.1812025 0.2158750 0.2189885 0.2273111 0.2372616 0.3887665 0.4145038 0.4348323 0.4653832 0.7030786 0.7758973 0.8113005 0.8259253 0.8550136 0.9232273 0.9440736 0.9805847 1.0093073 1.0395807 1.0788167 1.1177775 1.1612017 1.2148077 1.2916279 1.3153813 1.3962024 1.4509966 1.4913205 1.5178246 1.5722832 1.5883405 1.6122441 1.6679381 1.7550050 1.7882346 1.8031574 1.8512267 1.9227461 1.9417026 1.9752588 1.9777059 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.72000000000003 walltime hamilt nach barrier 0.241768836975098 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.04 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.19048 0.52381 213 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400465 -3.6379866 -3.6357040 -3.6336680 -3.6274116 -3.6269620 -2.1733192 -2.1732415 -2.1730727 -2.1730402 -2.1729305 -2.1728927 -2.1724436 -2.1724314 -2.1717253 -2.1716465 -1.8261034 -0.6291365 -0.6145167 -0.6140607 -0.4194833 -0.3860514 0.0261860 0.0547358 0.1092150 0.1238007 0.1252022 0.1514650 0.1589985 0.1837279 0.2172147 0.2206597 0.2377640 0.2419972 0.3778984 0.3861123 0.4253803 0.4509317 0.7101249 0.7755720 0.7918608 0.8158138 0.8905578 0.9237955 0.9379673 1.0078454 1.0154267 1.0461384 1.0773873 1.1162995 1.1997851 1.2366427 1.2597735 1.2973188 1.4011707 1.4304101 1.4972772 1.5256164 1.5734893 1.6024433 1.6440539 1.7257067 1.7472612 1.7853619 1.8125977 1.8583234 1.8762055 1.9098279 1.9480529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.48000000000002 walltime hamilt nach barrier 0.216683149337769 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.23810 0.52381 214 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405377 -3.6380353 -3.6356579 -3.6331888 -3.6274588 -3.6269135 -2.1733140 -2.1732385 -2.1730487 -2.1730367 -2.1729015 -2.1728857 -2.1724559 -2.1724331 -2.1717061 -2.1716585 -1.8260689 -0.6258583 -0.6177861 -0.6142091 -0.4226054 -0.3818769 0.0234777 0.0626202 0.1041336 0.1218910 0.1275223 0.1551178 0.1580046 0.1898151 0.2180848 0.2242689 0.2407206 0.2456008 0.3612515 0.3732835 0.4178978 0.4426715 0.7151694 0.7713977 0.7813605 0.8151825 0.8988471 0.9127237 0.9477539 1.0204920 1.0498200 1.0554732 1.0932082 1.1023172 1.2009620 1.2232137 1.2545446 1.2730246 1.4077210 1.4608838 1.5163880 1.5455371 1.5815894 1.6012726 1.6569977 1.6949457 1.7051303 1.7943325 1.8201631 1.8500396 1.8892764 1.9203143 1.9459843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.67999999999995 walltime hamilt nach barrier 0.242043972015381 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.73 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.43 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.71429 0.28571 0.52381 215 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6407065 -3.6380525 -3.6356420 -3.6330231 -3.6274754 -3.6268963 -2.1733178 -2.1732332 -2.1730408 -2.1730265 -2.1729054 -2.1728627 -2.1724559 -2.1724196 -2.1717178 -2.1716589 -1.8260573 -0.6233214 -0.6203060 -0.6142687 -0.4236977 -0.3804573 0.0225053 0.0662779 0.1017483 0.1205814 0.1290649 0.1536983 0.1598914 0.1935698 0.2200737 0.2256582 0.2385540 0.2472188 0.3532238 0.3716838 0.4135184 0.4405289 0.7182962 0.7687699 0.7741915 0.8208209 0.8987520 0.9000854 0.9646029 1.0308340 1.0415059 1.0688448 1.0849834 1.1381022 1.1826759 1.1885575 1.2632175 1.2720569 1.4087541 1.4889771 1.5401502 1.5621870 1.5761682 1.5981771 1.6320371 1.6531601 1.7234769 1.7739436 1.8243835 1.8603824 1.8789414 1.9459412 1.9638512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.64999999999998 walltime hamilt nach barrier 0.242065906524658 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.94 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.57143 0.52381 216 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6376551 -3.6375205 -3.6361454 -3.6360116 -3.6273547 -3.6270237 -2.1733507 -2.1733238 -2.1730188 -2.1730106 -2.1729349 -2.1728685 -2.1724762 -2.1724543 -2.1717369 -2.1716750 -1.8264137 -0.6331543 -0.6146515 -0.6080041 -0.4216751 -0.3974979 0.0375000 0.0513766 0.1099590 0.1112197 0.1208624 0.1322244 0.1689174 0.2028030 0.2055491 0.2103585 0.2229481 0.2402869 0.4077480 0.4315931 0.4785378 0.5236701 0.6788896 0.7608088 0.7680684 0.8625261 0.8683962 0.9154518 0.9252209 1.0005008 1.0044350 1.0170067 1.0609097 1.1185943 1.1339206 1.1586575 1.2898218 1.3071463 1.3545956 1.4280992 1.4605950 1.4986796 1.5609551 1.6293593 1.6591713 1.6732209 1.7488857 1.7561788 1.7599477 1.8111058 1.9362076 1.9824056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.66000000000008 walltime hamilt nach barrier 0.242151975631714 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.61905 0.52381 217 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6386351 -3.6374794 -3.6361806 -3.6350332 -3.6274594 -3.6269216 -2.1733732 -2.1733075 -2.1730154 -2.1729987 -2.1729351 -2.1728842 -2.1724591 -2.1724386 -2.1717385 -2.1716771 -1.8265048 -0.6311139 -0.6153380 -0.6086306 -0.4313057 -0.3929097 0.0397167 0.0585656 0.1048206 0.1060609 0.1167568 0.1417946 0.1580545 0.2027289 0.2177093 0.2187007 0.2257418 0.2477085 0.4040919 0.4385804 0.4555616 0.5234775 0.6831774 0.7613174 0.7693995 0.8584616 0.8912077 0.8986877 0.9386210 0.9916874 0.9985369 1.0164759 1.0673592 1.1200687 1.1326106 1.1882065 1.2642554 1.2938203 1.3473132 1.3790390 1.4572478 1.4912234 1.5841968 1.6203899 1.6549368 1.7267615 1.7573341 1.7686711 1.8110738 1.8325494 1.9021410 1.9477008 1.9908190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.62000000000000 walltime hamilt nach barrier 0.239583015441895 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 661.09 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.86 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.66667 0.52381 218 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6395119 -3.6373930 -3.6362621 -3.6341616 -3.6275469 -3.6268355 -2.1733797 -2.1732950 -2.1730284 -2.1729864 -2.1729237 -2.1728780 -2.1724396 -2.1724140 -2.1717351 -2.1716642 -1.8265843 -0.6280750 -0.6160895 -0.6102262 -0.4394422 -0.3894683 0.0401962 0.0661931 0.0997417 0.1059908 0.1132203 0.1483832 0.1525809 0.2029854 0.2246807 0.2255630 0.2377629 0.2548259 0.4026486 0.4179654 0.4455632 0.5081076 0.6930082 0.7715338 0.7928309 0.8396786 0.8799924 0.9121190 0.9515931 0.9830613 0.9896763 1.0054149 1.0948431 1.1062361 1.1507602 1.2057038 1.2209973 1.2728358 1.3558299 1.4072752 1.4554376 1.4980614 1.5807237 1.5988163 1.6520317 1.7150835 1.7403523 1.7915461 1.8491770 1.8695051 1.8875028 1.9109446 1.9744801 1.9910663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.67000000000007 walltime hamilt nach barrier 0.242456197738647 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.63 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.02 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.71429 0.52381 219 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401460 -3.6373296 -3.6363216 -3.6335356 -3.6276098 -3.6267735 -2.1733880 -2.1732664 -2.1730062 -2.1729837 -2.1729310 -2.1728878 -2.1724395 -2.1724229 -2.1717406 -2.1716525 -1.8266432 -0.6244057 -0.6167297 -0.6127070 -0.4453236 -0.3872346 0.0392206 0.0715695 0.0970161 0.1093745 0.1109686 0.1403750 0.1614883 0.2065846 0.2298692 0.2317902 0.2482509 0.2605310 0.3822717 0.4068611 0.4442764 0.4885390 0.7088262 0.7858314 0.8097768 0.8251392 0.8775917 0.9210807 0.9360257 0.9719605 1.0068541 1.0242738 1.0473624 1.1183791 1.1569837 1.1870434 1.2316464 1.2675916 1.3871406 1.4426930 1.4819469 1.5081050 1.5437855 1.6060570 1.6535102 1.6724664 1.6873132 1.7538563 1.8124098 1.8451030 1.9396145 1.9527201 1.9940284 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.47000000000003 walltime hamilt nach barrier 0.206690073013306 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2000.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.12 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.76190 0.52381 220 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404781 -3.6372970 -3.6363531 -3.6332078 -3.6276442 -3.6267410 -2.1734036 -2.1732518 -2.1730053 -2.1729893 -2.1729365 -2.1728798 -2.1724311 -2.1724058 -2.1717525 -2.1716614 -1.8266746 -0.6207543 -0.6170875 -0.6156970 -0.4484065 -0.3861507 0.0382367 0.0735842 0.0964338 0.1099315 0.1134381 0.1349394 0.1658818 0.2106973 0.2352566 0.2372802 0.2508205 0.2645138 0.3582826 0.4170994 0.4345648 0.4770481 0.7278559 0.7768920 0.8032353 0.8452511 0.8845513 0.9173829 0.9318926 0.9713998 0.9929942 1.0350727 1.0431950 1.1184025 1.1372511 1.1688513 1.2441177 1.2874902 1.4377225 1.4579045 1.5097134 1.5180868 1.5300602 1.5769890 1.6311565 1.6346141 1.6701869 1.7496175 1.7722701 1.8077270 1.9386758 1.9816772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.65999999999997 walltime hamilt nach barrier 0.241890907287598 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.94 Mflops Seclr4(Backtransform (CPU)) : 0.030 281.76 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.14286 0.57143 221 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396323 -3.6373895 -3.6362860 -3.6340633 -3.6274335 -3.6269429 -2.1733389 -2.1732587 -2.1730365 -2.1730111 -2.1729178 -2.1728889 -2.1724435 -2.1724264 -2.1717256 -2.1716538 -1.8262791 -0.6300299 -0.6145669 -0.6119580 -0.4249146 -0.3889859 0.0309868 0.0596296 0.1052552 0.1164592 0.1200913 0.1486123 0.1579109 0.1891645 0.2195308 0.2209835 0.2342198 0.2424507 0.3880508 0.4087366 0.4387108 0.4731965 0.7101513 0.7762919 0.8197221 0.8297396 0.8507430 0.9159153 0.9394407 0.9761466 0.9974712 1.0345288 1.0929670 1.1197348 1.1735595 1.2047591 1.2571913 1.2966762 1.4053898 1.4100143 1.4893353 1.5204936 1.5665259 1.5964494 1.6349178 1.7204956 1.7593932 1.7983426 1.8008941 1.8603171 1.8850308 1.9212307 1.9464280 1.9859422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.59999999999991 walltime hamilt nach barrier 0.242316961288452 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.04 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.19048 0.57143 222 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402695 -3.6374519 -3.6362251 -3.6334388 -3.6274960 -3.6268812 -2.1733327 -2.1732536 -2.1730536 -2.1730129 -2.1729243 -2.1728920 -2.1724418 -2.1724136 -2.1717279 -2.1716585 -1.8262685 -0.6267294 -0.6149848 -0.6147924 -0.4297701 -0.3844158 0.0287745 0.0696035 0.0989596 0.1156480 0.1201537 0.1512438 0.1577220 0.1933976 0.2225782 0.2250511 0.2420074 0.2470338 0.3755780 0.3857391 0.4358506 0.4574861 0.7190223 0.7790937 0.7997783 0.8224447 0.8802821 0.9179866 0.9242500 0.9964975 1.0241115 1.0498572 1.0798202 1.1131065 1.1916976 1.2126651 1.2302787 1.2668441 1.4214836 1.4314301 1.5035205 1.5268766 1.5786123 1.6044351 1.6478529 1.7081792 1.7180423 1.7810437 1.8207421 1.8621844 1.8828079 1.9207807 1.9444405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.48000000000002 walltime hamilt nach barrier 0.232614994049072 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.71429 0.23810 0.57143 223 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406027 -3.6374839 -3.6361944 -3.6331118 -3.6275276 -3.6268482 -2.1733446 -2.1732364 -2.1730253 -2.1730078 -2.1729040 -2.1728660 -2.1724430 -2.1724116 -2.1717100 -2.1716550 -1.8262634 -0.6232526 -0.6181715 -0.6150400 -0.4323633 -0.3820654 0.0273807 0.0783718 0.0932508 0.1123727 0.1235728 0.1471000 0.1619921 0.1985423 0.2280351 0.2284759 0.2401273 0.2501202 0.3563340 0.3870627 0.4284240 0.4512583 0.7263219 0.7796333 0.7830043 0.8268152 0.8867253 0.8959844 0.9565235 1.0059090 1.0369555 1.0553516 1.0925903 1.1071442 1.1645098 1.1839701 1.2460190 1.2624107 1.4242944 1.4810695 1.5172004 1.5575197 1.5734091 1.5958910 1.6367662 1.6702030 1.6882070 1.7775337 1.8164708 1.8431926 1.8614402 1.9643674 1.9841591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.32000000000005 walltime hamilt nach barrier 0.225877046585083 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.94 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.52381 0.57143 224 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6371584 -3.6370178 -3.6366509 -3.6365107 -3.6272440 -3.6271332 -2.1733425 -2.1733287 -2.1730472 -2.1729996 -2.1729276 -2.1728723 -2.1724698 -2.1724650 -2.1717355 -2.1716749 -1.8263502 -0.6341314 -0.6142500 -0.6079111 -0.4124373 -0.4033311 0.0358771 0.0464778 0.1154859 0.1167540 0.1239708 0.1240959 0.1800066 0.1913551 0.2039882 0.2056796 0.2232281 0.2351339 0.4111184 0.4251044 0.4909678 0.5148866 0.6762933 0.7651260 0.7763347 0.8576807 0.8578093 0.9111848 0.9278779 0.9901547 1.0084424 1.0294533 1.0752985 1.1125002 1.1339739 1.1408576 1.2815170 1.3038522 1.4298889 1.4630806 1.4690425 1.5049812 1.5278690 1.5945010 1.6366086 1.6573885 1.7199551 1.7529770 1.7677607 1.8131613 1.9648185 1.9691758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.22000000000003 walltime hamilt nach barrier 0.156215190887451 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.00 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.57143 0.57143 225 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6381862 -3.6369770 -3.6366909 -3.6354859 -3.6273527 -3.6270255 -2.1733615 -2.1733236 -2.1730277 -2.1730105 -2.1729323 -2.1728870 -2.1724695 -2.1724568 -2.1717363 -2.1716734 -1.8263837 -0.6329787 -0.6145952 -0.6084439 -0.4209745 -0.3968090 0.0373759 0.0496409 0.1111382 0.1124415 0.1211255 0.1333031 0.1683108 0.1957327 0.2111574 0.2124139 0.2221403 0.2410898 0.4085771 0.4280994 0.4702433 0.5156084 0.6755361 0.7680453 0.7795110 0.8487033 0.8815137 0.8926635 0.9335569 1.0054759 1.0077458 1.0282963 1.0660785 1.1131143 1.1411277 1.1621388 1.2806364 1.3063819 1.3605881 1.4271469 1.4608132 1.4965325 1.5615344 1.6318804 1.6525298 1.6743794 1.7376534 1.7675938 1.7779275 1.8262578 1.9296128 1.9637316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.57999999999993 walltime hamilt nach barrier 0.240567922592163 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.63 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.08 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.61905 0.57143 226 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6391575 -3.6368829 -3.6367825 -3.6345221 -3.6274499 -3.6269296 -2.1733553 -2.1732860 -2.1730399 -2.1730078 -2.1729275 -2.1728854 -2.1724568 -2.1724341 -2.1717338 -2.1716629 -1.8264169 -0.6306538 -0.6151095 -0.6099301 -0.4287506 -0.3914571 0.0372600 0.0573204 0.1065173 0.1102949 0.1169208 0.1442387 0.1578669 0.1952905 0.2185413 0.2207861 0.2290840 0.2483074 0.4022598 0.4270313 0.4409791 0.5022342 0.6805440 0.7795510 0.8003915 0.8357799 0.8706665 0.9039049 0.9474854 0.9922127 1.0097796 1.0144035 1.0875712 1.1091435 1.1567493 1.1959468 1.2574136 1.2854056 1.3725287 1.3813228 1.4575796 1.4968814 1.5863985 1.6097957 1.6535689 1.7129745 1.7679948 1.7722335 1.8154893 1.8607996 1.9070844 1.9306656 1.9630270 1.9702517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.46999999999991 walltime hamilt nach barrier 0.238912820816040 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.66667 0.57143 227 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399247 -3.6368559 -3.6368083 -3.6337654 -3.6275255 -3.6268545 -2.1733734 -2.1732830 -2.1730445 -2.1730070 -2.1729231 -2.1728821 -2.1724400 -2.1724204 -2.1717211 -2.1716595 -1.8264453 -0.6274333 -0.6156523 -0.6122989 -0.4349252 -0.3876251 0.0358102 0.0676658 0.1010579 0.1116672 0.1126934 0.1493779 0.1544948 0.1974418 0.2234583 0.2254277 0.2408345 0.2551859 0.3933420 0.4002754 0.4355243 0.4838095 0.6914776 0.7918675 0.8110681 0.8323819 0.8672560 0.9137251 0.9485808 0.9850678 1.0034576 1.0303391 1.0746443 1.1049194 1.1848398 1.2086860 1.2256109 1.2771158 1.3751178 1.4213542 1.4627859 1.5091563 1.5697663 1.5956026 1.6568166 1.7064015 1.7324838 1.7682796 1.8294434 1.8835578 1.9031057 1.9220961 1.9573896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.43999999999994 walltime hamilt nach barrier 0.232786893844604 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1193.77 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.71429 0.57143 228 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404133 -3.6369031 -3.6367600 -3.6332843 -3.6275741 -3.6268052 -2.1733610 -2.1732337 -2.1730139 -2.1730017 -2.1729282 -2.1728723 -2.1724434 -2.1724122 -2.1717308 -2.1716336 -1.8264645 -0.6237510 -0.6160768 -0.6153319 -0.4388890 -0.3853649 0.0342951 0.0774781 0.0969457 0.1066147 0.1166043 0.1429818 0.1610019 0.2025652 0.2291814 0.2302347 0.2448613 0.2604981 0.3656825 0.4004065 0.4284945 0.4704451 0.7076930 0.7843986 0.8007914 0.8505742 0.8882669 0.9187206 0.9280691 0.9821314 1.0278297 1.0307384 1.0600517 1.1016692 1.1530802 1.1957389 1.2474397 1.2872749 1.4195538 1.4447415 1.5009503 1.5212486 1.5402993 1.5929143 1.6435328 1.6576975 1.6695704 1.7780288 1.7872852 1.8575325 1.9206049 1.9740385 1.9785203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.28999999999996 walltime hamilt nach barrier 0.225789070129395 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.25 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.76190 0.57143 229 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6405832 -3.6369196 -3.6367451 -3.6331184 -3.6275906 -3.6267896 -2.1733634 -2.1732378 -2.1730379 -2.1730046 -2.1729357 -2.1728779 -2.1724370 -2.1724026 -2.1717303 -2.1716246 -1.8264713 -0.6210584 -0.6178230 -0.6161975 -0.4402550 -0.3846235 0.0336716 0.0822325 0.0951310 0.1040058 0.1188059 0.1402336 0.1629603 0.2054126 0.2319421 0.2383682 0.2390934 0.2626786 0.3545063 0.4041611 0.4214268 0.4664397 0.7189368 0.7690768 0.8033534 0.8579869 0.8997804 0.9139620 0.9311923 0.9911936 0.9964046 1.0415611 1.0749307 1.1009536 1.1361157 1.1789387 1.2564199 1.2978406 1.4476477 1.4759290 1.5099794 1.5217080 1.5459741 1.5615552 1.6156302 1.6279272 1.6828100 1.7420104 1.8044318 1.8348999 1.9172455 1.9711757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.28999999999996 walltime hamilt nach barrier 0.225943088531494 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.30 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.14286 0.61905 230 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399244 -3.6368563 -3.6368078 -3.6337653 -3.6275261 -3.6268549 -2.1733680 -2.1732828 -2.1730314 -2.1729985 -2.1729337 -2.1728926 -2.1724380 -2.1724133 -2.1717503 -2.1716800 -1.8264455 -0.6275349 -0.6154196 -0.6123094 -0.4357426 -0.3868133 0.0338996 0.0721768 0.0968730 0.1123036 0.1127158 0.1492550 0.1562992 0.1981091 0.2247732 0.2255305 0.2412391 0.2477652 0.3920922 0.3965206 0.4495337 0.4786320 0.7235670 0.7744525 0.8267649 0.8295817 0.8532307 0.9097486 0.9266613 0.9699939 0.9966601 1.0255621 1.0979460 1.1174039 1.1628002 1.2079739 1.2241317 1.2701401 1.3996381 1.4405873 1.4859334 1.5242799 1.5580966 1.6037140 1.6345993 1.7159132 1.7417174 1.7742299 1.8335893 1.8740904 1.8770804 1.9041003 1.9606944 1.9902213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.28000000000009 walltime hamilt nach barrier 0.227988958358765 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.83 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.71429 0.19048 0.61905 231 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404142 -3.6369035 -3.6367599 -3.6332853 -3.6275744 -3.6268070 -2.1733658 -2.1732517 -2.1730307 -2.1729973 -2.1729312 -2.1728947 -2.1724465 -2.1724338 -2.1717451 -2.1716830 -1.8264648 -0.6238571 -0.6158084 -0.6153386 -0.4401522 -0.3839790 0.0325589 0.0800337 0.0940883 0.1067980 0.1168255 0.1427185 0.1634021 0.2028458 0.2300883 0.2306036 0.2454377 0.2521025 0.3661530 0.3981946 0.4449493 0.4638405 0.7348729 0.7812695 0.8018757 0.8323198 0.8719423 0.9012945 0.9249317 0.9825176 1.0284291 1.0451543 1.0569487 1.1267872 1.1618275 1.1795663 1.2365887 1.2509135 1.4410290 1.4433049 1.5153782 1.5351529 1.5705844 1.6031818 1.6459784 1.6603026 1.6943320 1.7642712 1.8038028 1.8446531 1.8753288 1.9630033 1.9911546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.65999999999997 walltime hamilt nach barrier 0.241863965988159 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.46 Mflops Seclr4(Backtransform (CPU)) : 0.010 825.88 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.76190 0.23810 0.61905 232 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6405820 -3.6369194 -3.6367437 -3.6331187 -3.6275907 -3.6267895 -2.1733619 -2.1732566 -2.1730034 -2.1729922 -2.1729490 -2.1728647 -2.1724569 -2.1723962 -2.1717444 -2.1716759 -1.8264716 -0.6211885 -0.6178159 -0.6159033 -0.4416810 -0.3830186 0.0319715 0.0828325 0.0946342 0.1033469 0.1192017 0.1398730 0.1655581 0.2054005 0.2319382 0.2383427 0.2413111 0.2539351 0.3542948 0.4039590 0.4368170 0.4612255 0.7415558 0.7843576 0.7886939 0.8354395 0.8761313 0.8880426 0.9494566 0.9887403 1.0090311 1.0529477 1.0721931 1.1323037 1.1430894 1.1576166 1.2418880 1.2566526 1.4386454 1.4866385 1.5178722 1.5578004 1.5695665 1.5725393 1.6292906 1.6721971 1.6741051 1.7626206 1.7833142 1.8225649 1.8662252 1.9842411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.61000000000001 walltime hamilt nach barrier 0.242522001266479 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.47619 0.61905 233 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6371582 -3.6370177 -3.6366513 -3.6365110 -3.6272455 -3.6271325 -2.1733445 -2.1733296 -2.1730565 -2.1730019 -2.1729315 -2.1728777 -2.1724702 -2.1724657 -2.1717534 -2.1716811 -1.8263502 -0.6341523 -0.6142183 -0.6079112 -0.4117297 -0.4040982 0.0345210 0.0487686 0.1142318 0.1165089 0.1243600 0.1244866 0.1800360 0.1913228 0.2043373 0.2055584 0.2244687 0.2332234 0.4029595 0.4329850 0.4938179 0.5112678 0.6814477 0.7660739 0.7794623 0.8552811 0.8611633 0.9072177 0.9324099 0.9850269 0.9972393 1.0187837 1.0716944 1.1196989 1.1273785 1.1487083 1.2976801 1.3082362 1.4257265 1.4653137 1.4755329 1.5133737 1.5310918 1.5945813 1.6226711 1.6412980 1.7134616 1.7501203 1.7759231 1.8138794 1.9674324 1.9861632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.65000000000009 walltime hamilt nach barrier 0.241883039474487 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.52381 0.61905 234 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6377047 -3.6372021 -3.6364693 -3.6359683 -3.6272432 -3.6271339 -2.1733375 -2.1733209 -2.1730480 -2.1730054 -2.1729324 -2.1728882 -2.1724755 -2.1724641 -2.1717386 -2.1716763 -1.8263203 -0.6339609 -0.6141823 -0.6083457 -0.4118273 -0.4025725 0.0355407 0.0452609 0.1155984 0.1183819 0.1246506 0.1254050 0.1783484 0.1875977 0.2073598 0.2079007 0.2223810 0.2355316 0.4073274 0.4261581 0.4829944 0.5059873 0.6757473 0.7718583 0.7886347 0.8435081 0.8740829 0.8880258 0.9321864 1.0002023 1.0117875 1.0291704 1.0740803 1.1137045 1.1294650 1.1555166 1.2844280 1.3028368 1.4338356 1.4626394 1.4706740 1.5070156 1.5255230 1.5930457 1.6341300 1.6495624 1.7198231 1.7554938 1.7847326 1.8282254 1.9408862 1.9668634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.242069959640503 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.57143 0.61905 235 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6387504 -3.6373030 -3.6363702 -3.6349322 -3.6273464 -3.6270301 -2.1733353 -2.1732838 -2.1730325 -2.1730085 -2.1729220 -2.1728874 -2.1724484 -2.1724433 -2.1717268 -2.1716551 -1.8262962 -0.6324992 -0.6143784 -0.6097168 -0.4186791 -0.3951051 0.0357584 0.0470274 0.1133222 0.1157110 0.1230574 0.1360324 0.1668368 0.1878635 0.2132828 0.2190825 0.2214386 0.2414652 0.4034716 0.4226947 0.4515222 0.4939236 0.6759416 0.7842261 0.8086272 0.8314118 0.8623089 0.8970291 0.9414179 1.0000832 1.0151365 1.0361353 1.0701746 1.1121972 1.1413587 1.1954540 1.2749057 1.3113536 1.3750840 1.4321106 1.4638127 1.4952460 1.5692097 1.6208993 1.6369703 1.6708795 1.7383406 1.7822848 1.7976683 1.8476628 1.9332360 1.9387633 1.9868492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.38000000000000 walltime hamilt nach barrier 0.190150976181030 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1974.72 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.65 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.61905 0.61905 236 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396316 -3.6373894 -3.6362866 -3.6340634 -3.6274336 -3.6269429 -2.1733348 -2.1732566 -2.1730363 -2.1730208 -2.1729230 -2.1728802 -2.1724501 -2.1724253 -2.1717160 -2.1716498 -1.8262790 -0.6299511 -0.6147169 -0.6119512 -0.4246134 -0.3892414 0.0332673 0.0556281 0.1081410 0.1166742 0.1194388 0.1470750 0.1580396 0.1885138 0.2191560 0.2197597 0.2340077 0.2484840 0.3937134 0.4074738 0.4286532 0.4771929 0.6817262 0.7933815 0.8084008 0.8405350 0.8577991 0.9115526 0.9517110 0.9969552 1.0085469 1.0351542 1.0673200 1.1060031 1.1835494 1.2300322 1.2557029 1.2933131 1.3864506 1.3980037 1.4593851 1.5054620 1.5820280 1.5986024 1.6495248 1.7169383 1.7613153 1.7778646 1.8050199 1.8729533 1.9042711 1.9246646 1.9407636 1.9828619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.63999999999999 walltime hamilt nach barrier 0.239468097686768 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.88 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.82 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.66667 0.61905 237 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402684 -3.6374516 -3.6362256 -3.6334394 -3.6274954 -3.6268795 -2.1733353 -2.1732370 -2.1730280 -2.1730194 -2.1729141 -2.1728783 -2.1724589 -2.1724347 -2.1717111 -2.1716312 -1.8262683 -0.6266400 -0.6150969 -0.6148625 -0.4289528 -0.3853133 0.0306521 0.0672156 0.1013062 0.1151530 0.1200600 0.1515669 0.1555727 0.1928191 0.2211192 0.2250322 0.2414870 0.2550401 0.3738008 0.3902564 0.4205172 0.4635765 0.6935790 0.7869371 0.7978610 0.8482045 0.8896413 0.9130233 0.9413282 0.9951400 1.0197449 1.0482827 1.0709136 1.0840751 1.1963168 1.2221094 1.2564721 1.2919788 1.4000231 1.4288778 1.4798390 1.5192454 1.5636920 1.5835592 1.6607494 1.6936725 1.7033446 1.7843892 1.8083203 1.8843179 1.9050696 1.9197427 1.9600725 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.62000000000000 walltime hamilt nach barrier 0.241551160812378 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.71429 0.61905 238 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406028 -3.6374846 -3.6361948 -3.6331124 -3.6275289 -3.6268471 -2.1733476 -2.1732425 -2.1730512 -2.1730141 -2.1729380 -2.1728822 -2.1724493 -2.1724194 -2.1717276 -2.1716295 -1.8262632 -0.6231505 -0.6181642 -0.6152635 -0.4312426 -0.3833668 0.0291079 0.0781864 0.0938147 0.1122397 0.1231827 0.1476288 0.1594822 0.1984689 0.2260438 0.2281181 0.2397783 0.2593751 0.3563458 0.3874749 0.4120035 0.4573306 0.7071668 0.7693604 0.7956166 0.8588736 0.9089535 0.9160168 0.9310387 0.9994694 1.0178191 1.0502411 1.0693550 1.1025624 1.1631371 1.2008915 1.2725003 1.3023066 1.4278700 1.4749933 1.5078928 1.5323192 1.5460984 1.5789523 1.6138262 1.6427948 1.6872546 1.7579309 1.8157206 1.8847330 1.8973799 1.9571330 1.9958630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.64999999999998 walltime hamilt nach barrier 0.242794036865234 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.75 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.71429 0.14286 0.66667 239 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401461 -3.6373297 -3.6363220 -3.6335358 -3.6276108 -3.6267740 -2.1733937 -2.1732779 -2.1730228 -2.1729835 -2.1729341 -2.1728908 -2.1724375 -2.1724240 -2.1717507 -2.1716902 -1.8266434 -0.6245177 -0.6164066 -0.6127217 -0.4466873 -0.3858142 0.0374867 0.0749858 0.0937517 0.1094387 0.1111912 0.1402900 0.1634976 0.2070800 0.2308782 0.2318004 0.2483941 0.2528757 0.3831834 0.4026030 0.4602333 0.4823326 0.7420973 0.7698650 0.8256712 0.8287352 0.8612816 0.9009338 0.9188982 0.9605785 1.0034695 1.0202519 1.0567340 1.1189563 1.1534794 1.1930663 1.2356926 1.2504642 1.4122526 1.4622565 1.4912501 1.5348566 1.5494225 1.6086221 1.6166311 1.6852734 1.7049540 1.7561640 1.8260014 1.8364986 1.8895670 1.9541852 1.9872723 1.9955678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.49000000000001 walltime hamilt nach barrier 0.242087841033936 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.94 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.88 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.76190 0.19048 0.66667 240 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404787 -3.6372969 -3.6363539 -3.6332079 -3.6276438 -3.6267416 -2.1733996 -2.1732671 -2.1730128 -2.1729839 -2.1729454 -2.1728850 -2.1724393 -2.1724080 -2.1717506 -2.1716916 -1.8266748 -0.6208654 -0.6167324 -0.6157086 -0.4500891 -0.3843132 0.0364657 0.0749343 0.0949667 0.1096420 0.1136952 0.1347490 0.1683447 0.2107776 0.2352429 0.2375874 0.2498648 0.2585539 0.3582468 0.4167293 0.4491671 0.4721491 0.7534043 0.7826530 0.8013031 0.8376363 0.8651603 0.8941366 0.9219044 0.9731679 0.9928282 1.0407240 1.0453933 1.1287219 1.1432877 1.1693890 1.2406997 1.2507069 1.4525160 1.4544715 1.5310524 1.5407597 1.5552402 1.5845653 1.6262674 1.6438349 1.6883118 1.7517309 1.7709254 1.8093386 1.8846740 1.9889209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.18999999999994 walltime hamilt nach barrier 0.155725002288818 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 765.22 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.94 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.42857 0.66667 241 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6376546 -3.6375209 -3.6361447 -3.6360115 -3.6273556 -3.6270228 -2.1733581 -2.1733198 -2.1730131 -2.1729964 -2.1729384 -2.1728912 -2.1724789 -2.1724465 -2.1717585 -2.1716817 -1.8264138 -0.6332135 -0.6145529 -0.6080045 -0.4212764 -0.3980469 0.0350852 0.0565919 0.1078211 0.1097529 0.1220009 0.1324971 0.1689444 0.2027635 0.2063631 0.2103189 0.2249864 0.2361267 0.3944234 0.4445072 0.4819704 0.5181574 0.6935074 0.7635186 0.7758041 0.8622069 0.8724012 0.9049038 0.9374890 0.9745826 0.9861716 0.9990676 1.0509779 1.1025344 1.1417332 1.1828481 1.3127245 1.3293281 1.3602828 1.4446652 1.4671166 1.4989062 1.5782822 1.6082832 1.6160262 1.6672610 1.7144804 1.7659995 1.7769293 1.8105155 1.9663830 1.9817253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.65000000000009 walltime hamilt nach barrier 0.243680000305176 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.69 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.47619 0.66667 242 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6377039 -3.6372026 -3.6364689 -3.6359696 -3.6272448 -3.6271327 -2.1733536 -2.1733293 -2.1730420 -2.1730076 -2.1729362 -2.1728921 -2.1724773 -2.1724662 -2.1717556 -2.1716841 -1.8263203 -0.6339910 -0.6141366 -0.6083464 -0.4108447 -0.4036359 0.0335086 0.0485670 0.1141420 0.1177467 0.1245049 0.1266856 0.1783546 0.1876941 0.2072739 0.2081975 0.2241438 0.2327583 0.3983185 0.4349620 0.4869577 0.5010085 0.6834197 0.7732120 0.7924942 0.8449908 0.8738320 0.8853457 0.9336013 0.9859934 0.9974384 1.0227808 1.0712240 1.1188323 1.1373180 1.1518626 1.3061045 1.3087616 1.4247708 1.4664613 1.4870474 1.5162390 1.5294173 1.5874787 1.6159088 1.6331567 1.7191575 1.7515459 1.7811385 1.8342960 1.9436610 1.9837542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.71000000000004 walltime hamilt nach barrier 0.243854999542236 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.69 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.52381 0.66667 243 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6382993 -3.6378121 -3.6358677 -3.6353842 -3.6272405 -3.6271354 -2.1733245 -2.1733072 -2.1730641 -2.1730195 -2.1729249 -2.1729064 -2.1724700 -2.1724642 -2.1717369 -2.1716751 -1.8262331 -0.6334760 -0.6139684 -0.6096061 -0.4096956 -0.4007123 0.0342972 0.0422277 0.1171242 0.1219651 0.1274933 0.1282863 0.1746007 0.1811191 0.2115667 0.2144045 0.2206168 0.2355881 0.3988951 0.4244480 0.4640289 0.4834451 0.6790848 0.7863466 0.8156355 0.8297235 0.8557714 0.8927929 0.9385947 0.9917033 1.0071462 1.0561073 1.0669203 1.1123800 1.1330638 1.1872022 1.2873992 1.3112748 1.4416012 1.4652569 1.4767600 1.5085180 1.5328408 1.5781712 1.6291182 1.6412597 1.7180686 1.7727373 1.8057129 1.8466207 1.9174666 1.9574846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.45000000000005 walltime hamilt nach barrier 0.234091997146606 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.44 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.58 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.22 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.57143 0.66667 244 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6392755 -3.6379094 -3.6357764 -3.6344219 -3.6273356 -3.6270368 -2.1733076 -2.1732649 -2.1730536 -2.1730198 -2.1729229 -2.1728787 -2.1724453 -2.1724414 -2.1717123 -2.1716453 -1.8261591 -0.6317590 -0.6140191 -0.6116996 -0.4148677 -0.3925614 0.0325521 0.0437009 0.1160044 0.1216286 0.1269000 0.1395690 0.1652897 0.1807507 0.2158853 0.2174614 0.2272088 0.2415227 0.3914110 0.4124126 0.4312027 0.4683283 0.6800440 0.7931913 0.8020599 0.8427998 0.8567720 0.9147929 0.9482689 0.9873890 1.0273210 1.0338481 1.0656674 1.1097055 1.1661147 1.2359850 1.2791413 1.3210097 1.3891697 1.4431451 1.4635710 1.4981075 1.5699697 1.6063477 1.6383914 1.6681388 1.7440930 1.7890371 1.8099705 1.8494541 1.9113937 1.9472660 1.9706651 1.9893646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.28999999999996 walltime hamilt nach barrier 0.227716922760010 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.58 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.43 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.61905 0.66667 245 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400457 -3.6379860 -3.6357045 -3.6336678 -3.6274110 -3.6269612 -2.1733169 -2.1732383 -2.1730630 -2.1730322 -2.1729198 -2.1728832 -2.1724408 -2.1724292 -2.1717101 -2.1716316 -1.8261033 -0.6290703 -0.6145085 -0.6141834 -0.4190668 -0.3865084 0.0282538 0.0524598 0.1111894 0.1233305 0.1248619 0.1496704 0.1593492 0.1830258 0.2159089 0.2206153 0.2376035 0.2483251 0.3769759 0.3895742 0.4137786 0.4554730 0.6871697 0.7822837 0.7957673 0.8413928 0.8923952 0.9175262 0.9511297 0.9973940 1.0121446 1.0504228 1.0719901 1.0921387 1.2105877 1.2603336 1.2708659 1.3112018 1.3880140 1.4243874 1.4680152 1.5126158 1.5710065 1.5890932 1.6567345 1.7245832 1.7392632 1.7747071 1.8048385 1.8650377 1.8895919 1.9131414 1.9492728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.22000000000003 walltime hamilt nach barrier 0.223840951919556 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.66667 0.66667 246 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405375 -3.6380354 -3.6356585 -3.6331881 -3.6274592 -3.6269126 -2.1733128 -2.1732360 -2.1730601 -2.1730233 -2.1729268 -2.1728693 -2.1724507 -2.1724306 -2.1717153 -2.1716451 -1.8260688 -0.6257826 -0.6177740 -0.6143631 -0.4217908 -0.3828495 0.0252400 0.0621635 0.1053138 0.1208605 0.1272504 0.1554250 0.1561083 0.1893774 0.2161782 0.2242603 0.2403562 0.2543001 0.3602631 0.3750566 0.4024262 0.4481121 0.6989184 0.7693386 0.7890009 0.8492699 0.9121731 0.9227944 0.9344442 0.9990829 1.0271782 1.0551758 1.0677733 1.1143939 1.2038921 1.2325977 1.2876451 1.3097957 1.4035075 1.4603950 1.4937583 1.5256654 1.5648265 1.5755742 1.6511704 1.6784239 1.6958711 1.7747119 1.8214019 1.8762087 1.9007542 1.9264890 1.9743848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.65999999999997 walltime hamilt nach barrier 0.247449874877930 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.36 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.22 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 753.55 Mflops Seclr4(Backtransform (CPU)) : 0.010 857.37 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.71429 0.66667 247 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6407077 -3.6380526 -3.6356436 -3.6330246 -3.6274764 -3.6268965 -2.1733282 -2.1732436 -2.1730702 -2.1730542 -2.1729580 -2.1728940 -2.1724726 -2.1724639 -2.1717309 -2.1716564 -1.8260572 -0.6232194 -0.6203178 -0.6144340 -0.4227348 -0.3816330 0.0241786 0.0668950 0.1021832 0.1196018 0.1285669 0.1544773 0.1575005 0.1936626 0.2170818 0.2256411 0.2385582 0.2568893 0.3534662 0.3712159 0.3971193 0.4458639 0.7061293 0.7632983 0.7841540 0.8561517 0.9104790 0.9230121 0.9342754 1.0147384 1.0184263 1.0456857 1.0754703 1.1453548 1.1828568 1.2099758 1.2967686 1.3107507 1.4133786 1.5017378 1.5063168 1.5345283 1.5552028 1.5826265 1.6205571 1.6259641 1.7061016 1.7518956 1.8279539 1.8792919 1.9369586 1.9397204 1.9696090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.63999999999999 walltime hamilt nach barrier 0.244529962539673 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 759.41 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.26 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.76190 0.14286 0.71429 248 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402933 -3.6378413 -3.6357994 -3.6333785 -3.6276860 -3.6267027 -2.1734181 -2.1732807 -2.1730082 -2.1729664 -2.1729504 -2.1728863 -2.1724466 -2.1724266 -2.1717558 -2.1716970 -1.8268553 -0.6212426 -0.6174208 -0.6131409 -0.4571780 -0.3855947 0.0398923 0.0698545 0.0882201 0.1070408 0.1231002 0.1318081 0.1698250 0.2148685 0.2377079 0.2379350 0.2525456 0.2626118 0.3702669 0.4200554 0.4678396 0.4860611 0.7565756 0.7672044 0.8196136 0.8289142 0.8644481 0.8859612 0.9263485 0.9597151 0.9806456 1.0135835 1.0310348 1.1119287 1.1424310 1.1986079 1.2251051 1.2659620 1.4219620 1.4665649 1.5155698 1.5278833 1.5508645 1.5861946 1.6154165 1.6366657 1.6977942 1.7521732 1.7902148 1.8066931 1.8955395 1.9730656 1.9842480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.8 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.71999999999991 walltime hamilt nach barrier 0.247113943099976 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.36 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.22 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 765.91 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.47 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.80952 0.19048 0.71429 249 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6404601 -3.6378243 -3.6358148 -3.6332124 -3.6277035 -3.6266863 -2.1734395 -2.1732787 -2.1730079 -2.1729795 -2.1729494 -2.1728854 -2.1724345 -2.1724016 -2.1717588 -2.1717044 -1.8268800 -0.6186521 -0.6175194 -0.6153727 -0.4590805 -0.3850268 0.0390349 0.0691065 0.0877241 0.1098106 0.1243479 0.1284433 0.1723294 0.2167332 0.2396382 0.2412301 0.2527602 0.2694724 0.3546676 0.4379679 0.4520492 0.4813668 0.7595354 0.7878025 0.7996742 0.8389473 0.8569081 0.8912191 0.9227260 0.9513710 0.9685142 1.0278056 1.0384188 1.1220454 1.1288483 1.1889567 1.2390314 1.2568439 1.4453088 1.4674308 1.5176082 1.5408246 1.5466554 1.5783526 1.6102228 1.6385219 1.6797385 1.7495405 1.7608433 1.7923559 1.8901931 1.9904490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.65999999999997 walltime hamilt nach barrier 0.244754076004028 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.87 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.94 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.700 658.95 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.04 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.38095 0.71429 250 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6381309 -3.6380089 -3.6356523 -3.6355313 -3.6274638 -3.6269194 -2.1733737 -2.1733140 -2.1730103 -2.1729974 -2.1729518 -2.1729071 -2.1724792 -2.1724436 -2.1717623 -2.1717146 -1.8265352 -0.6313780 -0.6152127 -0.6081825 -0.4323235 -0.3934663 0.0380590 0.0667524 0.0987216 0.1038608 0.1185779 0.1410229 0.1582012 0.2097769 0.2142723 0.2173741 0.2270332 0.2413571 0.3897974 0.4563473 0.4656823 0.5260282 0.7101185 0.7584021 0.7674482 0.8731984 0.8903267 0.9051825 0.9420712 0.9469630 0.9836888 0.9934357 1.0288381 1.0767174 1.1526557 1.2166690 1.2773021 1.3501194 1.3651710 1.3974741 1.4687525 1.5027967 1.5741470 1.5861359 1.6198073 1.7157472 1.7541769 1.7770123 1.7860380 1.8138896 1.9377950 1.9408540 1.9781228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.63999999999999 walltime hamilt nach barrier 0.241638183593750 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.12 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.42857 0.71429 251 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6381852 -3.6369755 -3.6366910 -3.6354867 -3.6273539 -3.6270245 -2.1733542 -2.1733159 -2.1730208 -2.1730029 -2.1729310 -2.1728916 -2.1724706 -2.1724503 -2.1717511 -2.1716899 -1.8263838 -0.6330639 -0.6144535 -0.6084444 -0.4204392 -0.3975470 0.0337453 0.0570927 0.1074914 0.1110832 0.1224499 0.1340525 0.1683345 0.1961831 0.2111167 0.2131686 0.2250952 0.2348317 0.3904727 0.4461521 0.4745991 0.5084667 0.6973440 0.7719367 0.7888118 0.8551072 0.8755300 0.8908656 0.9354153 0.9635617 0.9791797 1.0194857 1.0514861 1.1080162 1.1448518 1.1854623 1.3122258 1.3331333 1.3687384 1.4491033 1.4751873 1.5028087 1.5725259 1.5892757 1.6194996 1.6685945 1.7182340 1.7648091 1.7746696 1.8346253 1.9521878 1.9636631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.51999999999998 walltime hamilt nach barrier 0.212080955505371 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.25 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.47619 0.71429 252 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6382982 -3.6378132 -3.6358667 -3.6353847 -3.6272409 -3.6271339 -2.1733204 -2.1733090 -2.1730457 -2.1730153 -2.1729228 -2.1728988 -2.1724619 -2.1724564 -2.1717472 -2.1716610 -1.8262331 -0.6335119 -0.6139124 -0.6096074 -0.4086653 -0.4018211 0.0313706 0.0464219 0.1156461 0.1208766 0.1269649 0.1305287 0.1745202 0.1814240 0.2115280 0.2145155 0.2228329 0.2320506 0.3908784 0.4329610 0.4682135 0.4782195 0.6889897 0.7867293 0.8206106 0.8289930 0.8532347 0.8941251 0.9368698 0.9694606 0.9918839 1.0612382 1.0703618 1.1126931 1.1517058 1.1672055 1.3054655 1.3222820 1.4256697 1.4693231 1.5112294 1.5130903 1.5327805 1.5723932 1.6041006 1.6353173 1.7247238 1.7692237 1.7873949 1.8623320 1.9111411 1.9661376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.63000000000011 walltime hamilt nach barrier 0.238316059112549 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.39 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.52381 0.71429 253 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6388641 -3.6384047 -3.6352882 -3.6348336 -3.6272357 -3.6271355 -2.1732936 -2.1732816 -2.1730516 -2.1730261 -2.1729153 -2.1728881 -2.1724517 -2.1724435 -2.1717102 -2.1716475 -1.8260964 -0.6327186 -0.6136257 -0.6115690 -0.4061400 -0.3978960 0.0320467 0.0376011 0.1206308 0.1273662 0.1319644 0.1324276 0.1705415 0.1748085 0.2158238 0.2173821 0.2214955 0.2355417 0.3862204 0.4165790 0.4412636 0.4577730 0.6855070 0.7902228 0.7986237 0.8385197 0.8629255 0.9194943 0.9436525 0.9652489 1.0226036 1.0489820 1.0820114 1.1063608 1.1558615 1.2240313 1.2949114 1.3238437 1.4479482 1.4691796 1.4815961 1.5064456 1.5495717 1.5634743 1.6353324 1.6361944 1.7190470 1.7877386 1.8264778 1.8435814 1.8985742 1.9643466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.57000000000005 walltime hamilt nach barrier 0.241915941238403 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.57143 0.71429 254 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6397495 -3.6384950 -3.6352078 -3.6339673 -3.6273220 -3.6270479 -2.1733051 -2.1732515 -2.1730722 -2.1730446 -2.1729233 -2.1728847 -2.1724514 -2.1724439 -2.1717080 -2.1716405 -1.8259844 -0.6308235 -0.6142040 -0.6135490 -0.4097158 -0.3894150 0.0278660 0.0396053 0.1205390 0.1284392 0.1325539 0.1434275 0.1647844 0.1748229 0.2133884 0.2182732 0.2325692 0.2415573 0.3741124 0.3946082 0.4133133 0.4461577 0.6880345 0.7752601 0.7906878 0.8359695 0.8963984 0.9270066 0.9497983 0.9805404 1.0232706 1.0573292 1.0728696 1.0996804 1.1987140 1.2738966 1.2928843 1.3342175 1.3957242 1.4587538 1.4660418 1.5024738 1.5647036 1.5981930 1.6501611 1.6690042 1.7490602 1.7879134 1.8161035 1.8434659 1.8861965 1.9298547 1.9747697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.46000000000004 walltime hamilt nach barrier 0.233705997467041 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1198.94 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 1.0 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.61905 0.71429 255 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403893 -3.6385598 -3.6351492 -3.6333449 -3.6273838 -3.6269846 -2.1733012 -2.1732331 -2.1730782 -2.1730475 -2.1729244 -2.1728845 -2.1724550 -2.1724426 -2.1717086 -2.1716317 -1.8259053 -0.6280913 -0.6173317 -0.6135884 -0.4123749 -0.3835691 0.0227144 0.0471460 0.1169821 0.1289132 0.1321608 0.1516576 0.1629275 0.1792766 0.2103458 0.2211638 0.2393908 0.2479924 0.3605462 0.3708445 0.3954790 0.4383097 0.6964302 0.7623858 0.7867142 0.8391052 0.9079322 0.9280078 0.9445741 0.9865746 1.0359977 1.0608935 1.0833318 1.1142932 1.2292554 1.2685883 1.3046779 1.3307000 1.3821051 1.4576897 1.4793494 1.5170293 1.5674450 1.5843349 1.6667197 1.7110002 1.7354894 1.7592729 1.8192643 1.8554991 1.8736675 1.9162446 1.9562072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.66000000000008 walltime hamilt nach barrier 0.239520788192749 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.88 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.66667 0.71429 256 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407240 -3.6385931 -3.6351181 -3.6330192 -3.6274165 -3.6269520 -2.1732790 -2.1732164 -2.1730838 -2.1730471 -2.1729206 -2.1728748 -2.1724464 -2.1724291 -2.1717139 -2.1716452 -1.8258645 -0.6249998 -0.6205843 -0.6136403 -0.4137893 -0.3806179 0.0200093 0.0531404 0.1136344 0.1274085 0.1331206 0.1551002 0.1626935 0.1867035 0.2078133 0.2232446 0.2394508 0.2528752 0.3538006 0.3570949 0.3837730 0.4344161 0.7052632 0.7601745 0.7761768 0.8466056 0.9028421 0.9307369 0.9322663 1.0036144 1.0354798 1.0524803 1.0980505 1.1675306 1.2136126 1.2376100 1.3102844 1.3241271 1.3944280 1.4911139 1.4956465 1.5285170 1.5757580 1.5976387 1.6282485 1.6643015 1.7114256 1.7635354 1.8329074 1.8700368 1.8946200 1.9301783 1.9904420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.23999999999990 walltime hamilt nach barrier 0.160028934478760 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.22 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 753.55 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.68 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.80952 0.14286 0.76190 257 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403627 -3.6383307 -3.6352997 -3.6332972 -3.6277507 -3.6266425 -2.1734389 -2.1733074 -2.1730087 -2.1729529 -2.1729477 -2.1728904 -2.1724416 -2.1723919 -2.1717661 -2.1717029 -1.8270621 -0.6185997 -0.6178220 -0.6134568 -0.4666805 -0.3858032 0.0388387 0.0672721 0.0814089 0.1047782 0.1244847 0.1381049 0.1749906 0.2204793 0.2431102 0.2446773 0.2535799 0.2779650 0.3592390 0.4438651 0.4711136 0.4912206 0.7486206 0.7753749 0.8067978 0.8319076 0.8588804 0.8833783 0.9276221 0.9415764 0.9656557 1.0089931 1.0282857 1.1114006 1.1304366 1.2107376 1.2237752 1.2747163 1.4227149 1.4720243 1.5026490 1.5217453 1.5437267 1.5716571 1.6050461 1.6391722 1.6835971 1.7559385 1.7760651 1.7931533 1.8835617 1.9603920 1.9836583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 708 2 allocate phsc 0.0 MB dimensions 708 cputime hamilt nach barrier 1.42999999999995 walltime hamilt nach barrier 0.239148855209351 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2087.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 802.02 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.34 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 0.76190 258 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6385762 -3.6384703 -3.6351855 -3.6350808 -3.6275647 -3.6268211 -2.1734208 -2.1733470 -2.1730118 -2.1729876 -2.1729629 -2.1729112 -2.1724802 -2.1724352 -2.1717695 -2.1717081 -1.8267036 -0.6287733 -0.6161217 -0.6084294 -0.4441502 -0.3902981 0.0422003 0.0729288 0.0905748 0.0989382 0.1196844 0.1479454 0.1496871 0.2130740 0.2253950 0.2258393 0.2322472 0.2465292 0.3911537 0.4476912 0.4677492 0.5330890 0.7232174 0.7547267 0.7592584 0.8782941 0.9050142 0.9126494 0.9266885 0.9460580 0.9729657 1.0031580 1.0155674 1.0584973 1.1157201 1.2356041 1.2856902 1.3087727 1.3950529 1.4063219 1.4700338 1.5003187 1.5605764 1.5638218 1.6215248 1.7141001 1.7665291 1.7794080 1.8311779 1.8513694 1.8697375 1.9167364 1.9917108 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.35000000000002 walltime hamilt nach barrier 0.228506088256836 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.38095 0.76190 259 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6386350 -3.6374795 -3.6361805 -3.6350335 -3.6274589 -3.6269213 -2.1733508 -2.1733147 -2.1730064 -2.1729988 -2.1729407 -2.1729053 -2.1724717 -2.1724298 -2.1717529 -2.1716829 -1.8265050 -0.6312417 -0.6150910 -0.6086323 -0.4315270 -0.3929207 0.0365537 0.0681039 0.0979330 0.1054250 0.1183648 0.1425214 0.1580826 0.2038483 0.2176869 0.2201962 0.2273601 0.2398069 0.3868341 0.4559439 0.4600985 0.5164910 0.7148376 0.7684211 0.7804673 0.8700939 0.8780374 0.9028481 0.9265541 0.9494135 0.9682913 1.0100086 1.0399444 1.0829142 1.1539860 1.2194069 1.2754067 1.3385168 1.3896485 1.4017163 1.4793745 1.5108337 1.5531513 1.5751494 1.6355087 1.7154899 1.7463600 1.7699898 1.7951941 1.8323847 1.9080398 1.9507207 1.9783581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.31000000000006 walltime hamilt nach barrier 0.225716114044189 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 661.09 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.51 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.42857 0.76190 260 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6387504 -3.6373037 -3.6363697 -3.6349325 -3.6273461 -3.6270297 -2.1733345 -2.1732918 -2.1730309 -2.1730108 -2.1729305 -2.1728924 -2.1724478 -2.1724446 -2.1717456 -2.1716619 -1.8262964 -0.6326022 -0.6142067 -0.6097208 -0.4181817 -0.3957976 0.0309044 0.0556864 0.1086869 0.1148504 0.1240796 0.1378227 0.1667899 0.1885790 0.2132555 0.2209156 0.2243313 0.2329470 0.3848021 0.4426432 0.4561017 0.4870720 0.7043348 0.7856620 0.8157258 0.8370566 0.8548405 0.9000425 0.9293104 0.9489051 0.9781749 1.0492378 1.0688744 1.1239505 1.1474425 1.1835352 1.3131404 1.3300246 1.3811568 1.4541652 1.4784638 1.5195381 1.5639315 1.5804173 1.6251163 1.6698038 1.7339593 1.7703301 1.7764197 1.8624655 1.9151433 1.9495204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.63999999999999 walltime hamilt nach barrier 0.240047931671143 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.010 818.78 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.47619 0.76190 261 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6388645 -3.6384057 -3.6352874 -3.6348334 -3.6272358 -3.6271356 -2.1732938 -2.1732812 -2.1730509 -2.1730345 -2.1729091 -2.1728941 -2.1724489 -2.1724459 -2.1717248 -2.1716523 -1.8260964 -0.6327572 -0.6135662 -0.6115716 -0.4054008 -0.3986838 0.0281360 0.0423615 0.1191246 0.1256472 0.1320502 0.1352270 0.1702837 0.1753519 0.2157601 0.2191279 0.2217761 0.2316969 0.3803693 0.4231374 0.4465223 0.4527332 0.6967816 0.7850943 0.8004337 0.8363428 0.8657511 0.9223529 0.9345369 0.9475981 1.0090020 1.0642480 1.0954778 1.1067868 1.1597691 1.1995695 1.3122266 1.3314791 1.4251657 1.4675991 1.5096377 1.5224310 1.5477693 1.5729464 1.6075286 1.6403084 1.7263774 1.7824024 1.8065935 1.8709845 1.8836412 1.9664303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.55999999999995 walltime hamilt nach barrier 0.221911191940308 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.21 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.52381 0.76190 262 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393858 -3.6389657 -3.6347454 -3.6343293 -3.6272305 -3.6271382 -2.1732862 -2.1732689 -2.1730603 -2.1730515 -2.1729114 -2.1728915 -2.1724457 -2.1724429 -2.1717178 -2.1716478 -1.8259221 -0.6317557 -0.6140480 -0.6131862 -0.4013620 -0.3943328 0.0286431 0.0318019 0.1261645 0.1335140 0.1374795 0.1383598 0.1674724 0.1694932 0.2131770 0.2186889 0.2272332 0.2361355 0.3698631 0.3989734 0.4200546 0.4369530 0.6948030 0.7671665 0.7860651 0.8330624 0.9001561 0.9271164 0.9377283 0.9792458 1.0396807 1.0504235 1.0911347 1.0986377 1.1879499 1.2575873 1.3099239 1.3331607 1.4475858 1.4719886 1.4853566 1.5150529 1.5526923 1.5748129 1.6344345 1.6407819 1.7288173 1.8029088 1.8203787 1.8508101 1.8781825 1.9662075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.56000000000006 walltime hamilt nach barrier 0.235843181610107 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.02 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.57143 0.76190 263 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401595 -3.6390450 -3.6346766 -3.6335772 -3.6273043 -3.6270619 -2.1732828 -2.1732428 -2.1730845 -2.1730486 -2.1729182 -2.1728898 -2.1724447 -2.1724275 -2.1717130 -2.1716203 -1.8257875 -0.6297745 -0.6169909 -0.6130132 -0.4035011 -0.3859616 0.0221881 0.0345169 0.1272852 0.1346692 0.1392219 0.1473032 0.1668672 0.1706825 0.2076345 0.2194573 0.2363060 0.2420676 0.3560033 0.3725998 0.3953894 0.4285066 0.6993438 0.7517614 0.7831214 0.8331051 0.9057854 0.9238614 0.9430169 0.9972928 1.0433898 1.0750920 1.0909342 1.1079818 1.2248696 1.2948093 1.3118064 1.3494025 1.3957947 1.4734195 1.4798197 1.5096201 1.5661418 1.5949719 1.6532399 1.6793215 1.7524650 1.7797905 1.8227730 1.8479795 1.8631807 1.9171877 1.9780990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.67999999999995 walltime hamilt nach barrier 0.242300987243652 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.61905 0.76190 264 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406537 -3.6390956 -3.6346324 -3.6330996 -3.6273525 -3.6270131 -2.1732744 -2.1732203 -2.1731032 -2.1730670 -2.1729255 -2.1728795 -2.1724485 -2.1724477 -2.1717143 -2.1716393 -1.8257026 -0.6271066 -0.6201838 -0.6129611 -0.4049014 -0.3807908 0.0171296 0.0398707 0.1253197 0.1349902 0.1379261 0.1529490 0.1694827 0.1774183 0.2022759 0.2213842 0.2399780 0.2477487 0.3470493 0.3529935 0.3761368 0.4229401 0.7062397 0.7498568 0.7766027 0.8377796 0.8908019 0.9228631 0.9388269 1.0033064 1.0515802 1.0694246 1.1111960 1.1668600 1.2411405 1.2744921 1.3187121 1.3482265 1.3786315 1.4778440 1.4928237 1.5207693 1.5872043 1.5914511 1.6670630 1.6949101 1.7327369 1.7595969 1.8306796 1.8416554 1.8724734 1.9184411 1.9566475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.241185903549194 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1214.53 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.12 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.33333 0.66667 0.76190 265 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6408236 -3.6391130 -3.6346175 -3.6329355 -3.6273692 -3.6269968 -2.1732425 -2.1732139 -2.1731116 -2.1730757 -2.1729351 -2.1728843 -2.1724727 -2.1724576 -2.1717317 -2.1716466 -1.8256737 -0.6248178 -0.6226370 -0.6129538 -0.4053893 -0.3790495 0.0154188 0.0423202 0.1241583 0.1345040 0.1376649 0.1544075 0.1707298 0.1832967 0.1984424 0.2224062 0.2396462 0.2507082 0.3406152 0.3523484 0.3656631 0.4209835 0.7087602 0.7596502 0.7646710 0.8416040 0.8837120 0.9228634 0.9314218 1.0144809 1.0427654 1.0660541 1.1356898 1.2178231 1.2297079 1.2394885 1.3227322 1.3333830 1.3883830 1.4844852 1.4913211 1.5392260 1.6082259 1.6180414 1.6462134 1.6463510 1.7175043 1.7730564 1.8323041 1.8688712 1.8709791 1.9135492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.64999999999998 walltime hamilt nach barrier 0.243856191635132 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.04 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.83 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.85714 0.14286 0.80952 266 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6403521 -3.6387865 -3.6348359 -3.6332948 -3.6278015 -3.6265948 -2.1734353 -2.1733030 -2.1729874 -2.1729482 -2.1729294 -2.1728784 -2.1723904 -2.1723747 -2.1717530 -2.1717351 -1.8272456 -0.6192724 -0.6155765 -0.6131950 -0.4747121 -0.3861631 0.0346059 0.0683126 0.0761913 0.1018555 0.1191000 0.1515787 0.1787060 0.2236303 0.2473377 0.2520685 0.2534391 0.2928695 0.3534769 0.4704767 0.4733308 0.4972424 0.7339417 0.7671944 0.7911531 0.8276493 0.8574127 0.8879498 0.8963070 0.9563118 0.9747365 1.0010793 1.0283859 1.1151711 1.1280763 1.2160543 1.2250710 1.2820376 1.4141921 1.4561731 1.4850504 1.5068615 1.5176575 1.5772987 1.6049674 1.6703913 1.6785960 1.7494381 1.7939889 1.7972625 1.8537701 1.9289570 1.9713760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.67999999999995 walltime hamilt nach barrier 0.245393991470337 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.36 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.47 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.28571 0.80952 267 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6389811 -3.6388949 -3.6347522 -3.6346664 -3.6276584 -3.6267323 -2.1733991 -2.1733424 -2.1729971 -2.1729677 -2.1729668 -2.1729083 -2.1724317 -2.1723781 -2.1717661 -2.1716878 -1.8269038 -0.6255831 -0.6171867 -0.6087208 -0.4560776 -0.3882932 0.0444929 0.0713275 0.0848045 0.0950428 0.1306776 0.1383175 0.1581944 0.2162560 0.2334812 0.2375101 0.2405515 0.2503375 0.3999697 0.4289449 0.4783234 0.5392570 0.7168328 0.7521656 0.7658226 0.8698646 0.8912489 0.9268067 0.9330831 0.9512683 0.9736336 1.0084657 1.0160871 1.0495527 1.0590370 1.2370511 1.2754267 1.3194104 1.4081756 1.4265291 1.4635477 1.4823700 1.5574660 1.5679318 1.6169652 1.6983878 1.7586228 1.7733390 1.8113721 1.8277309 1.8938706 1.9418775 1.9666565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.50000000000000 walltime hamilt nach barrier 0.208144903182983 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.47 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.33333 0.80952 268 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6390436 -3.6379676 -3.6356856 -3.6346198 -3.6275600 -3.6268253 -2.1733910 -2.1733310 -2.1730118 -2.1729870 -2.1729557 -2.1729076 -2.1724598 -2.1724178 -2.1717629 -2.1716958 -1.8266732 -0.6286512 -0.6159782 -0.6088926 -0.4433748 -0.3897162 0.0406533 0.0753835 0.0894174 0.1007619 0.1180696 0.1480350 0.1512069 0.2102204 0.2254107 0.2270126 0.2341384 0.2449192 0.3892692 0.4402310 0.4693771 0.5233092 0.7280068 0.7664330 0.7722784 0.8728983 0.8893920 0.9062818 0.9172842 0.9546501 0.9635426 0.9933336 1.0432030 1.0662368 1.1160128 1.2401943 1.2789521 1.3039197 1.3981097 1.4247717 1.4848051 1.5032059 1.5396811 1.5646267 1.6335757 1.7170515 1.7385579 1.7991823 1.8334738 1.8431820 1.8691193 1.9209945 1.9824471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.68000000000006 walltime hamilt nach barrier 0.241908788681030 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.73 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.22 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.38095 0.80952 269 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6391580 -3.6368813 -3.6367822 -3.6345220 -3.6274486 -3.6269298 -2.1733444 -2.1732725 -2.1730226 -2.1730021 -2.1729086 -2.1728908 -2.1724399 -2.1724294 -2.1717300 -2.1716791 -1.8264171 -0.6308083 -0.6148105 -0.6099363 -0.4291295 -0.3912912 0.0331742 0.0679479 0.0986301 0.1097872 0.1184197 0.1461330 0.1578224 0.1964630 0.2185230 0.2251134 0.2292105 0.2374895 0.3830910 0.4370130 0.4578178 0.4949286 0.7229408 0.7827055 0.8081275 0.8459171 0.8635706 0.8986918 0.9165846 0.9386631 0.9733601 1.0296252 1.0743031 1.1077243 1.1491266 1.2159377 1.2695365 1.3241891 1.4025098 1.4129464 1.4833102 1.5337209 1.5436680 1.5732568 1.6513116 1.7245205 1.7363589 1.7754345 1.7998231 1.8536096 1.8821304 1.9499039 1.9652416 1.9901913 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.53999999999996 walltime hamilt nach barrier 0.237799882888794 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.20 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.55 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.42857 0.80952 270 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6392763 -3.6379100 -3.6357747 -3.6344226 -3.6273359 -3.6270364 -2.1733062 -2.1732697 -2.1730326 -2.1730233 -2.1729067 -2.1728950 -2.1724446 -2.1724339 -2.1717320 -2.1716519 -1.8261593 -0.6318692 -0.6138351 -0.6117078 -0.4146521 -0.3928883 0.0268772 0.0519133 0.1117011 0.1206733 0.1280489 0.1425183 0.1650402 0.1818087 0.2158711 0.2222071 0.2271675 0.2313706 0.3770106 0.4230401 0.4444351 0.4618637 0.7127495 0.7811704 0.8048421 0.8367271 0.8647615 0.9061709 0.9305359 0.9433358 0.9986581 1.0592436 1.1051886 1.1203849 1.1710401 1.1795896 1.3191289 1.3283531 1.3774793 1.4575645 1.4798108 1.5227270 1.5858562 1.5953180 1.6334163 1.6696253 1.7404603 1.7737980 1.8017815 1.8542459 1.9031512 1.9389839 1.9793781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.35000000000002 walltime hamilt nach barrier 0.229275941848755 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.57 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.47619 0.80952 271 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393875 -3.6389656 -3.6347453 -3.6343294 -3.6272306 -3.6271381 -2.1732809 -2.1732790 -2.1730641 -2.1730523 -2.1729073 -2.1729032 -2.1724557 -2.1724501 -2.1717320 -2.1716545 -1.8259222 -0.6317936 -0.6140523 -0.6131284 -0.4013010 -0.3943852 0.0239905 0.0366105 0.1241773 0.1319908 0.1392094 0.1407360 0.1668101 0.1703719 0.2147259 0.2197827 0.2242740 0.2336936 0.3666072 0.4015725 0.4287380 0.4319968 0.7060866 0.7596724 0.7848108 0.8317360 0.8936033 0.9131782 0.9394407 0.9843546 1.0364854 1.0598809 1.0940532 1.1155514 1.1819276 1.2294805 1.3227517 1.3338013 1.4198324 1.4677289 1.5192105 1.5226601 1.5563158 1.5993103 1.6188819 1.6417516 1.7365077 1.7964657 1.8151347 1.8554084 1.8774711 1.9788227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.26999999999998 walltime hamilt nach barrier 0.222859859466553 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.24 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.88 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.39 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.52381 0.80952 272 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398543 -3.6394805 -3.6342510 -3.6338823 -3.6272232 -3.6271419 -2.1732695 -2.1732596 -2.1730742 -2.1730725 -2.1729207 -2.1728937 -2.1724508 -2.1724385 -2.1717120 -2.1716235 -1.8257258 -0.6306723 -0.6168111 -0.6126880 -0.3956695 -0.3902933 0.0238915 0.0255367 0.1333513 0.1389298 0.1430881 0.1461467 0.1655958 0.1675921 0.2074949 0.2183774 0.2320482 0.2381486 0.3518658 0.3753722 0.4013320 0.4203754 0.7064295 0.7405235 0.7783903 0.8294988 0.9007898 0.9088862 0.9511318 1.0197974 1.0505434 1.0880548 1.0907215 1.1023876 1.2162463 1.2811332 1.3111849 1.3511911 1.4474884 1.4733338 1.4931428 1.5355827 1.5618281 1.5850593 1.6326815 1.6448235 1.7460823 1.8080465 1.8276511 1.8483766 1.8696456 1.9429373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.16999999999996 walltime hamilt nach barrier 0.151679992675781 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.57 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.19 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.27 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.57143 0.80952 273 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404958 -3.6395463 -3.6341945 -3.6332608 -3.6272842 -3.6270780 -2.1732561 -2.1732265 -2.1730844 -2.1730623 -2.1729135 -2.1728806 -2.1724505 -2.1724185 -2.1717103 -2.1716182 -1.8255859 -0.6287047 -0.6198119 -0.6124582 -0.3966103 -0.3825489 0.0161385 0.0284480 0.1354183 0.1406754 0.1443091 0.1509736 0.1684350 0.1734284 0.1999555 0.2195705 0.2386588 0.2433626 0.3400397 0.3501773 0.3779224 0.4122709 0.7096422 0.7364602 0.7757443 0.8320778 0.8845837 0.9064017 0.9469638 1.0196715 1.0663441 1.0865659 1.1156910 1.1566861 1.2441259 1.2939240 1.3174972 1.3720707 1.3976788 1.4750685 1.5077784 1.5167832 1.5818008 1.6038601 1.6550123 1.6837957 1.7498158 1.7802483 1.8242707 1.8413278 1.8693964 1.9137349 1.9660334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.58999999999992 walltime hamilt nach barrier 0.236553907394409 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.57 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.44 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.64 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.33333 0.61905 0.80952 274 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408322 -3.6395809 -3.6341650 -3.6329368 -3.6273166 -3.6270448 -2.1732286 -2.1731876 -2.1731072 -2.1730646 -2.1729185 -2.1728736 -2.1724499 -2.1724421 -2.1717076 -2.1716201 -1.8255132 -0.6262321 -0.6227773 -0.6123674 -0.3971131 -0.3785753 0.0120063 0.0314367 0.1345028 0.1413925 0.1424812 0.1541825 0.1764387 0.1776959 0.1926815 0.2220356 0.2403230 0.2480293 0.3289394 0.3448631 0.3582488 0.4080245 0.7083316 0.7507303 0.7676015 0.8369884 0.8659138 0.9084471 0.9334006 1.0280757 1.0588571 1.0809132 1.1603642 1.2200879 1.2491530 1.2742037 1.3134195 1.3591769 1.3903769 1.4719339 1.4941142 1.5414484 1.6147932 1.6267604 1.6653898 1.6817545 1.7209925 1.7826068 1.8204914 1.8314932 1.8761465 1.9151501 1.9622296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.65999999999997 walltime hamilt nach barrier 0.246024847030640 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 772.06 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.26 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.23810 0.85714 275 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6393383 -3.6392722 -3.6343642 -3.6343007 -3.6277414 -3.6266533 -2.1734345 -2.1733451 -2.1729783 -2.1729574 -2.1729495 -2.1729012 -2.1723646 -2.1723564 -2.1717627 -2.1717185 -1.8271181 -0.6220519 -0.6183023 -0.6090337 -0.4674481 -0.3871740 0.0409146 0.0712343 0.0790327 0.0922045 0.1294466 0.1471170 0.1662090 0.2196035 0.2409609 0.2493593 0.2507142 0.2539782 0.4100646 0.4167498 0.4877305 0.5445727 0.7000836 0.7477119 0.7753400 0.8507556 0.8760000 0.9349002 0.9359551 0.9665538 0.9754431 0.9951789 1.0163061 1.0266102 1.0775253 1.2077135 1.2787620 1.3439357 1.4023158 1.4376929 1.4453857 1.4632996 1.5587396 1.5801611 1.6224843 1.6932229 1.7243516 1.7666575 1.8039713 1.8204162 1.8630787 1.9221003 1.9418922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.38999999999999 walltime hamilt nach barrier 0.235834836959839 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.43 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.36 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.47 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.28571 0.85714 276 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6394015 -3.6384302 -3.6352145 -3.6342533 -3.6276526 -3.6267371 -2.1734104 -2.1733176 -2.1729995 -2.1729684 -2.1729659 -2.1729047 -2.1724286 -2.1724009 -2.1717575 -2.1716966 -1.8268732 -0.6254765 -0.6170237 -0.6092026 -0.4552831 -0.3877122 0.0433465 0.0728227 0.0845568 0.0971578 0.1277921 0.1384848 0.1597640 0.2151757 0.2332888 0.2349625 0.2442650 0.2488823 0.3990923 0.4219978 0.4797659 0.5288347 0.7239374 0.7655037 0.7752500 0.8661563 0.8775611 0.9155106 0.9290413 0.9574993 0.9668260 0.9918738 1.0385557 1.0528341 1.0730562 1.2397308 1.2729347 1.3055016 1.4105539 1.4477273 1.4684782 1.4965676 1.5364626 1.5734838 1.6258964 1.7046214 1.7267660 1.7684789 1.8191139 1.8408735 1.9009342 1.9364184 1.9589900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.32000000000005 walltime hamilt nach barrier 0.227343082427979 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.30 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.33333 0.85714 277 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6395127 -3.6373924 -3.6362625 -3.6341624 -3.6275464 -3.6268360 -2.1733903 -2.1732889 -2.1730108 -2.1729892 -2.1729207 -2.1729043 -2.1724375 -2.1724199 -2.1717417 -2.1716972 -1.8265846 -0.6282579 -0.6156576 -0.6102365 -0.4407988 -0.3882450 0.0370202 0.0784936 0.0890854 0.1056409 0.1145475 0.1483573 0.1546395 0.2044674 0.2254350 0.2278691 0.2382164 0.2426240 0.3873648 0.4211820 0.4687074 0.5008470 0.7388693 0.7802522 0.8019478 0.8522463 0.8724827 0.8848541 0.9180829 0.9312140 0.9759011 1.0163033 1.0782671 1.0949828 1.1164643 1.2391155 1.2578268 1.2885924 1.4037461 1.4422003 1.4828207 1.5235134 1.5561967 1.5614927 1.6485340 1.7066183 1.7445373 1.7784536 1.8439158 1.8543766 1.8741214 1.9236321 1.9532509 1.9859516 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.33000000000004 walltime hamilt nach barrier 0.225468873977661 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 704.37 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.22 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.38095 0.85714 278 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396329 -3.6373890 -3.6362849 -3.6340636 -3.6274328 -3.6269428 -2.1733401 -2.1732723 -2.1730328 -2.1730099 -2.1729096 -2.1728937 -2.1724457 -2.1724297 -2.1717365 -2.1716829 -1.8262793 -0.6301178 -0.6143964 -0.6119661 -0.4252554 -0.3886963 0.0285076 0.0647885 0.1014323 0.1162420 0.1207264 0.1503947 0.1577659 0.1899213 0.2195712 0.2244098 0.2339858 0.2349521 0.3780411 0.4118014 0.4536951 0.4691960 0.7321149 0.7786906 0.8116634 0.8371793 0.8622364 0.8869609 0.9207535 0.9452128 0.9964459 1.0485482 1.1122363 1.1297454 1.1469494 1.2060191 1.2668678 1.3125317 1.3840640 1.4341188 1.4842470 1.5321157 1.5754685 1.6037768 1.6654707 1.7250625 1.7297433 1.7917143 1.8035597 1.8403349 1.9009027 1.9160265 1.9526576 1.9832376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.33000000000004 walltime hamilt nach barrier 0.223663091659546 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.02 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.42857 0.85714 279 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6397505 -3.6384950 -3.6352065 -3.6339676 -3.6273220 -3.6270473 -2.1732926 -2.1732670 -2.1730492 -2.1730357 -2.1729034 -2.1729000 -2.1724527 -2.1724349 -2.1717297 -2.1716507 -1.8259846 -0.6309310 -0.6142157 -0.6133708 -0.4100563 -0.3890328 0.0220900 0.0458288 0.1163356 0.1279980 0.1346275 0.1474021 0.1639937 0.1763443 0.2170656 0.2198628 0.2259374 0.2352377 0.3664055 0.3972448 0.4349649 0.4383444 0.7211367 0.7549039 0.7872819 0.8311030 0.8732336 0.9118260 0.9354869 0.9897157 1.0261686 1.0679671 1.1016125 1.1379446 1.1822853 1.1986514 1.3213438 1.3316790 1.3563073 1.4693291 1.4945181 1.5164589 1.6124242 1.6291584 1.6438157 1.6690074 1.7526543 1.7823730 1.8192357 1.8297249 1.8822223 1.9469496 1.9804130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.27999999999997 walltime hamilt nach barrier 0.224994182586670 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.93 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.62 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.47619 0.85714 280 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398549 -3.6394807 -3.6342518 -3.6338821 -3.6272239 -3.6271414 -2.1732718 -2.1732593 -2.1730844 -2.1730735 -2.1729147 -2.1729029 -2.1724605 -2.1724571 -2.1717263 -2.1716305 -1.8257259 -0.6307064 -0.6168164 -0.6126361 -0.3966293 -0.3892526 0.0192454 0.0296100 0.1300818 0.1393946 0.1440382 0.1501844 0.1653084 0.1675518 0.2097465 0.2168345 0.2278173 0.2375972 0.3503922 0.3774040 0.4094613 0.4173122 0.7161386 0.7314267 0.7755769 0.8253889 0.8795708 0.9125725 0.9593420 1.0407661 1.0589744 1.0766167 1.0917722 1.1177017 1.2093983 1.2519851 1.3027027 1.3558682 1.4225996 1.4650714 1.5317891 1.5399138 1.5664478 1.6197655 1.6334107 1.6366450 1.7569249 1.8110790 1.8233634 1.8413176 1.8695011 1.9780472 1.9896948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.62000000000000 walltime hamilt nach barrier 0.239053010940552 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.52381 0.85714 281 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402564 -3.6399361 -3.6338158 -3.6335014 -3.6272153 -3.6271468 -2.1732514 -2.1732375 -2.1730957 -2.1730929 -2.1729243 -2.1728984 -2.1724533 -2.1724276 -2.1717043 -2.1716168 -1.8255248 -0.6295636 -0.6196083 -0.6121760 -0.3894862 -0.3861030 0.0175768 0.0198014 0.1410146 0.1436157 0.1484808 0.1513920 0.1653540 0.1733159 0.2001978 0.2159445 0.2357089 0.2410918 0.3346292 0.3520619 0.3845487 0.4038420 0.7137245 0.7245373 0.7721041 0.8250444 0.8811358 0.8975866 0.9564940 1.0424329 1.0799021 1.1028324 1.1138425 1.1420932 1.2373263 1.2842449 1.3009682 1.3797321 1.4474504 1.4866574 1.4918577 1.5599202 1.5818727 1.5976798 1.6329020 1.6487084 1.7524735 1.8145454 1.8355436 1.8532225 1.8708607 1.9208139 1.9906692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.60000000000002 walltime hamilt nach barrier 0.235884189605713 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.35 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 732.75 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.07 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.33333 0.57143 0.85714 282 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407500 -3.6399878 -3.6337722 -3.6330246 -3.6272619 -3.6270966 -2.1732232 -2.1731923 -2.1730979 -2.1730748 -2.1729101 -2.1728700 -2.1724481 -2.1724380 -2.1717014 -2.1716126 -1.8253975 -0.6277097 -0.6224170 -0.6119359 -0.3895393 -0.3795634 0.0103472 0.0217908 0.1425390 0.1456533 0.1483398 0.1554218 0.1697200 0.1811139 0.1908997 0.2205072 0.2401992 0.2457384 0.3237859 0.3314534 0.3629389 0.3963410 0.7049999 0.7412352 0.7697568 0.8299536 0.8618796 0.8940281 0.9384645 1.0466867 1.0754779 1.0948548 1.1688981 1.2067326 1.2562314 1.2819630 1.3132618 1.3972063 1.4056397 1.4652078 1.5178928 1.5369470 1.6143960 1.6262081 1.6612916 1.6799029 1.7370738 1.7905391 1.8207726 1.8325310 1.8800313 1.9197017 1.9540596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 686 2 allocate phsc 0.0 MB dimensions 686 cputime hamilt nach barrier 1.54999999999995 walltime hamilt nach barrier 0.232977151870728 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2690.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 742.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.77 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.38095 0.61905 0.85714 283 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409210 -3.6400051 -3.6337578 -3.6328603 -3.6272778 -3.6270800 -2.1731942 -2.1731683 -2.1731191 -2.1730661 -2.1729122 -2.1728694 -2.1724555 -2.1724522 -2.1716825 -2.1716062 -1.8253539 -0.6258586 -0.6245790 -0.6118632 -0.3895662 -0.3773296 0.0079157 0.0228731 0.1422356 0.1447296 0.1486268 0.1581269 0.1750483 0.1828086 0.1850994 0.2238488 0.2408618 0.2493432 0.3131247 0.3322922 0.3512817 0.3939537 0.7020066 0.7586038 0.7616111 0.8337320 0.8484627 0.8953936 0.9284973 1.0521263 1.0702567 1.0923590 1.2011465 1.2460905 1.2486311 1.2949195 1.2964621 1.3801868 1.4044052 1.4669417 1.4922461 1.5578274 1.6342461 1.6555216 1.6641346 1.6968172 1.7133151 1.7793062 1.8152814 1.8230795 1.8808327 1.9191675 1.9617690 1.9752075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.25000000000000 walltime hamilt nach barrier 0.162168025970459 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.98 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.19048 0.90476 284 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6396370 -3.6395939 -3.6340341 -3.6339906 -3.6278132 -3.6265867 -2.1734438 -2.1733195 -2.1729877 -2.1729707 -2.1729300 -2.1728976 -2.1723440 -2.1723318 -2.1717649 -2.1717254 -1.8273273 -0.6194188 -0.6184211 -0.6093388 -0.4776595 -0.3866841 0.0331871 0.0702198 0.0781143 0.0904150 0.1214616 0.1626567 0.1733676 0.2227758 0.2473703 0.2522121 0.2614948 0.2694743 0.3915243 0.4409156 0.4955728 0.5490254 0.6819814 0.7438751 0.7694991 0.8255249 0.8703299 0.9145120 0.9251105 0.9554457 0.9822187 1.0146308 1.0367215 1.0412105 1.1034955 1.1876135 1.2808351 1.3411604 1.3839529 1.4270996 1.4385413 1.4485993 1.5409887 1.5911560 1.6406681 1.6924289 1.7190968 1.7777920 1.8006149 1.8080248 1.8347268 1.8979486 1.9035282 1.9726499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 709 2 allocate phsc 0.0 MB dimensions 709 cputime hamilt nach barrier 1.33999999999992 walltime hamilt nach barrier 0.230442047119141 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3960.01 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1228.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 742.50 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.56 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 1.0 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.23810 0.90476 285 MATRIX SIZE 709 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6397020 -3.6388565 -3.6347786 -3.6339445 -3.6277357 -3.6266596 -2.1734598 -2.1733273 -2.1729949 -2.1729792 -2.1729524 -2.1729103 -2.1723920 -2.1723791 -2.1717691 -2.1717418 -1.8270872 -0.6219608 -0.6181305 -0.6095347 -0.4665835 -0.3866490 0.0407770 0.0714468 0.0787513 0.0946628 0.1296420 0.1435198 0.1678049 0.2193138 0.2406082 0.2449523 0.2506992 0.2575167 0.4036649 0.4166900 0.4889087 0.5330721 0.7095788 0.7609442 0.7806304 0.8492000 0.8675957 0.9235944 0.9398794 0.9624438 0.9777415 0.9797138 1.0074253 1.0491856 1.0912246 1.2082461 1.2778595 1.3202885 1.4101898 1.4540106 1.4589258 1.4734974 1.5605266 1.5627293 1.6313291 1.6926246 1.7104473 1.7496439 1.8176993 1.8332806 1.8732517 1.9101033 1.9446767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.69000000000005 walltime hamilt nach barrier 0.243344068527222 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.22 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.75 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.28571 0.90476 286 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398063 -3.6378909 -3.6357544 -3.6338600 -3.6276363 -3.6267502 -2.1733907 -2.1733016 -2.1729995 -2.1729732 -2.1729393 -2.1729016 -2.1724229 -2.1723989 -2.1717371 -2.1716976 -1.8267838 -0.6251362 -0.6166629 -0.6105929 -0.4524848 -0.3864497 0.0404413 0.0752218 0.0864095 0.1024993 0.1203652 0.1390487 0.1628514 0.2118295 0.2327002 0.2331261 0.2464846 0.2489406 0.3986919 0.4045513 0.4791927 0.5048358 0.7407120 0.7846964 0.7982163 0.8556061 0.8601058 0.8907159 0.9140578 0.9421078 0.9762880 1.0124582 1.0492973 1.0791440 1.1042591 1.2389241 1.2555121 1.2748015 1.4149609 1.4727853 1.4773347 1.5240279 1.5329685 1.5809971 1.6376729 1.6814355 1.7183447 1.7550882 1.8440015 1.8581809 1.9083982 1.9108297 1.9590232 1.9721005 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.63999999999999 walltime hamilt nach barrier 0.239749908447266 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.43 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.33333 0.90476 287 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399249 -3.6368563 -3.6368072 -3.6337649 -3.6275246 -3.6268548 -2.1733644 -2.1732829 -2.1730086 -2.1729993 -2.1729080 -2.1728934 -2.1724185 -2.1724110 -2.1717350 -2.1716902 -1.8264457 -0.6276323 -0.6151885 -0.6123212 -0.4365377 -0.3860225 0.0320249 0.0790472 0.0905161 0.1124877 0.1130217 0.1491447 0.1581699 0.1988085 0.2253288 0.2276813 0.2394730 0.2418395 0.3847607 0.3979787 0.4652158 0.4741836 0.7503019 0.7799161 0.8203930 0.8361334 0.8591623 0.8730502 0.9036631 0.9518903 0.9982454 1.0410686 1.1095697 1.1171065 1.1294865 1.2290293 1.2357138 1.2714880 1.3995332 1.4405877 1.4905325 1.5486367 1.5714371 1.6032595 1.6637839 1.6928473 1.7404128 1.7669591 1.8584498 1.8692641 1.8883071 1.9056008 1.9356470 1.9429553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.58000000000004 walltime hamilt nach barrier 0.235110998153687 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.55 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.80 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.38095 0.90476 288 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400468 -3.6379861 -3.6357030 -3.6336679 -3.6274111 -3.6269615 -2.1733008 -2.1732556 -2.1730419 -2.1730248 -2.1729022 -2.1728992 -2.1724329 -2.1724211 -2.1717251 -2.1716718 -1.8261036 -0.6292342 -0.6145216 -0.6138824 -0.4201002 -0.3853696 0.0231742 0.0583073 0.1062876 0.1239488 0.1261068 0.1542903 0.1585138 0.1847725 0.2202920 0.2219845 0.2301964 0.2388478 0.3705562 0.3877279 0.4446704 0.4461343 0.7399666 0.7535621 0.7934502 0.8306737 0.8545980 0.9056233 0.9274614 0.9930334 1.0226193 1.0674353 1.1156935 1.1490100 1.1704346 1.1941880 1.2696061 1.2985468 1.3525325 1.4611648 1.5051451 1.5187573 1.6115801 1.6490516 1.6808233 1.7184464 1.7348618 1.7916462 1.8139743 1.8308531 1.8703049 1.9276904 1.9540545 1.9710828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.43000000000006 walltime hamilt nach barrier 0.195979833602905 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.59 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.42857 0.90476 289 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401599 -3.6390448 -3.6346758 -3.6335778 -3.6273050 -3.6270603 -2.1732789 -2.1732428 -2.1730601 -2.1730401 -2.1729037 -2.1728960 -2.1724561 -2.1724427 -2.1717216 -2.1716259 -1.8257877 -0.6298718 -0.6170064 -0.6128532 -0.4046567 -0.3845731 0.0169979 0.0380301 0.1220146 0.1358371 0.1425797 0.1529021 0.1648607 0.1726943 0.2136709 0.2166556 0.2250624 0.2392325 0.3528196 0.3749706 0.4178629 0.4224096 0.7221772 0.7325509 0.7759597 0.8200888 0.8634187 0.9109445 0.9672803 1.0490041 1.0591667 1.0765490 1.0958154 1.1401950 1.2030068 1.2203458 1.2921558 1.3446620 1.3540008 1.4738336 1.5098763 1.5409717 1.6231743 1.6425414 1.6623718 1.6800354 1.7789599 1.7977775 1.8124416 1.8259830 1.8474971 1.9685985 1.9868402 1.9939291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.65000000000009 walltime hamilt nach barrier 0.239449977874756 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.47619 0.90476 290 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402547 -3.6399377 -3.6338155 -3.6335022 -3.6272161 -3.6271453 -2.1732619 -2.1732284 -2.1730989 -2.1730875 -2.1729055 -2.1729039 -2.1724595 -2.1724456 -2.1717164 -2.1716215 -1.8255249 -0.6295918 -0.6196136 -0.6121331 -0.3916783 -0.3837618 0.0142957 0.0219700 0.1362109 0.1459600 0.1473447 0.1579306 0.1680943 0.1708240 0.2031795 0.2114463 0.2309867 0.2410657 0.3334396 0.3567894 0.3927807 0.4002977 0.7077360 0.7268596 0.7690229 0.8149435 0.8720071 0.9024421 0.9680304 1.0660942 1.0907583 1.1079561 1.1201587 1.1262265 1.2309703 1.2643031 1.2758681 1.3802689 1.4345321 1.4573793 1.5350787 1.5772025 1.5869528 1.6282015 1.6327390 1.6464419 1.7659173 1.8222601 1.8284014 1.8487122 1.8716580 1.9527779 1.9680245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.67000000000007 walltime hamilt nach barrier 0.236925125122070 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.25 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.85 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.38 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.33333 0.52381 0.90476 291 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405798 -3.6403237 -3.6334475 -3.6331951 -3.6272065 -3.6271515 -2.1732150 -2.1732093 -2.1731140 -2.1730973 -2.1729159 -2.1728817 -2.1724473 -2.1724140 -2.1716971 -2.1716014 -1.8253370 -0.6285275 -0.6221933 -0.6116957 -0.3834284 -0.3820458 0.0110081 0.0143292 0.1468833 0.1478204 0.1519348 0.1538015 0.1716276 0.1822040 0.1916284 0.2150023 0.2381997 0.2443125 0.3189826 0.3309310 0.3700068 0.3868927 0.6983281 0.7363981 0.7676857 0.8161869 0.8731119 0.8845509 0.9467475 1.0675564 1.0892835 1.1075051 1.1678435 1.1914203 1.2501610 1.2647886 1.3091370 1.4051534 1.4489150 1.4784294 1.5114248 1.5672323 1.6114462 1.6302068 1.6358431 1.6502796 1.7431282 1.8218930 1.8370715 1.8585852 1.8672409 1.9255444 1.9748106 1.9901235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 684 2 allocate phsc 0.0 MB dimensions 684 cputime hamilt nach barrier 1.60000000000002 walltime hamilt nach barrier 0.234722137451172 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.78 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.43 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 748.57 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.37 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.38095 0.57143 0.90476 292 MATRIX SIZE 684 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409164 -3.6403588 -3.6334183 -3.6328723 -3.6272375 -3.6271173 -2.1731929 -2.1731715 -2.1731104 -2.1730732 -2.1729092 -2.1728616 -2.1724679 -2.1724509 -2.1716815 -2.1716005 -1.8252391 -0.6268834 -0.6245783 -0.6114935 -0.3828720 -0.3773966 0.0054751 0.0152039 0.1470866 0.1489555 0.1509017 0.1627193 0.1733595 0.1826365 0.1853728 0.2249440 0.2411781 0.2505778 0.3051353 0.3163343 0.3534925 0.3815209 0.6933943 0.7536625 0.7656091 0.8201855 0.8522819 0.8861569 0.9282094 1.0739804 1.0852881 1.1025433 1.2084067 1.2391718 1.2495063 1.2822220 1.3271998 1.4152789 1.4213769 1.4614267 1.5120612 1.5618252 1.6408257 1.6426581 1.6638074 1.6890503 1.7219849 1.7887503 1.8075065 1.8497339 1.8835088 1.9281189 1.9473184 1.9594434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 708 2 allocate phsc 0.0 MB dimensions 708 cputime hamilt nach barrier 1.68999999999994 walltime hamilt nach barrier 0.246718883514404 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1971.64 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 802.02 Mflops Seclr4(Backtransform (CPU)) : 0.020 438.61 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.14286 0.95238 293 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6398793 -3.6398524 -3.6337688 -3.6337438 -3.6278708 -3.6265333 -2.1734577 -2.1733590 -2.1729873 -2.1729743 -2.1729196 -2.1728945 -2.1723990 -2.1723422 -2.1717808 -2.1717419 -1.8275130 -0.6203449 -0.6151230 -0.6096101 -0.4861760 -0.3866147 0.0252862 0.0652685 0.0827197 0.0896367 0.1145132 0.1743581 0.1793338 0.2252492 0.2513667 0.2531243 0.2739465 0.2902563 0.3736974 0.4711057 0.5013439 0.5525599 0.6650902 0.7392175 0.7469200 0.8050376 0.8461532 0.8883425 0.9136378 0.9714566 0.9950673 1.0423296 1.0580285 1.0636016 1.1310240 1.1866818 1.2738431 1.3151220 1.3644018 1.4109190 1.4211502 1.4272480 1.5542931 1.5543377 1.6677910 1.7155936 1.7493685 1.7777775 1.7836774 1.7882476 1.8417727 1.8711072 1.9004881 1.9148703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 706 2 allocate phsc 0.0 MB dimensions 706 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.247202873229980 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.98 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 769.17 Mflops Seclr4(Backtransform (CPU)) : 0.020 436.13 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.19048 0.95238 294 MATRIX SIZE 706 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399358 -3.6392364 -3.6343889 -3.6337005 -3.6278060 -3.6265934 -2.1734425 -2.1733305 -2.1729925 -2.1729649 -2.1729355 -2.1729046 -2.1723736 -2.1723466 -2.1717663 -2.1717348 -1.8272961 -0.6192194 -0.6183778 -0.6098578 -0.4766713 -0.3862743 0.0337711 0.0715656 0.0755382 0.0932611 0.1216851 0.1586892 0.1748911 0.2227573 0.2469038 0.2515634 0.2566461 0.2740120 0.3857317 0.4414017 0.4962554 0.5360341 0.6937309 0.7566255 0.7711837 0.8252473 0.8665130 0.9118066 0.9292806 0.9500000 0.9811293 0.9952484 1.0247704 1.0677383 1.1108708 1.1891788 1.2792763 1.3154384 1.3946624 1.4434874 1.4513661 1.4572281 1.5411753 1.5787077 1.6444719 1.6710604 1.7298303 1.7661577 1.8037073 1.8163267 1.8509643 1.8955443 1.8980553 1.9986383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 707 2 allocate phsc 0.0 MB dimensions 707 cputime hamilt nach barrier 1.54999999999995 walltime hamilt nach barrier 0.225016117095947 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.94 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1859.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 747.92 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.37 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.23810 0.95238 295 MATRIX SIZE 707 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400324 -3.6383653 -3.6352705 -3.6336253 -3.6277165 -3.6266767 -2.1734263 -2.1733152 -2.1730093 -2.1729651 -2.1729562 -2.1729032 -2.1724375 -2.1723857 -2.1717614 -2.1717361 -1.8269969 -0.6216890 -0.6177375 -0.6109713 -0.4635199 -0.3856440 0.0403650 0.0706583 0.0813099 0.1003215 0.1303143 0.1347076 0.1702487 0.2178954 0.2395664 0.2407003 0.2493338 0.2619479 0.3879677 0.4173612 0.4882185 0.5070018 0.7313660 0.7858566 0.7952637 0.8453518 0.8551045 0.9024544 0.9159635 0.9641249 0.9675449 0.9894651 1.0141091 1.0860414 1.1154835 1.2062176 1.2650475 1.2803382 1.4190005 1.4771264 1.4900766 1.5102131 1.5339277 1.5663787 1.6447224 1.6667010 1.6741678 1.7682002 1.8261848 1.8484798 1.8783622 1.9003716 1.9667834 1.9785089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.46000000000004 walltime hamilt nach barrier 0.236702203750610 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.22 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.75 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.28571 0.95238 296 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401468 -3.6373295 -3.6363223 -3.6335352 -3.6276095 -3.6267744 -2.1733923 -2.1732883 -2.1730138 -2.1729920 -2.1729213 -2.1728974 -2.1724407 -2.1724066 -2.1717457 -2.1717234 -1.8266437 -0.6246056 -0.6161359 -0.6127364 -0.4478029 -0.3846493 0.0360223 0.0792359 0.0896766 0.1095211 0.1113303 0.1402221 0.1652890 0.2075293 0.2317043 0.2326054 0.2440693 0.2506956 0.3838755 0.3979982 0.4756973 0.4772466 0.7555880 0.7910096 0.8279117 0.8384398 0.8540176 0.8676480 0.8839236 0.9661196 0.9948506 1.0353717 1.0556268 1.1125454 1.1335288 1.2255829 1.2325823 1.2498521 1.4214106 1.4508236 1.4992958 1.5637669 1.5693063 1.5971130 1.6420316 1.6672458 1.6881733 1.7698974 1.8564345 1.8733348 1.8870677 1.9128414 1.9303878 1.9588265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.38999999999999 walltime hamilt nach barrier 0.227101087570190 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.39 Mflops Seclr4(Backtransform (CPU)) : 0.110 75.74 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.33333 0.95238 297 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402692 -3.6374516 -3.6362244 -3.6334387 -3.6274950 -3.6268800 -2.1733270 -2.1732638 -2.1730175 -2.1730059 -2.1728955 -2.1728844 -2.1724344 -2.1724036 -2.1717308 -2.1716749 -1.8262687 -0.6268407 -0.6149335 -0.6146089 -0.4307911 -0.3832872 0.0263880 0.0732095 0.0954995 0.1162014 0.1202938 0.1508549 0.1606754 0.1941371 0.2249153 0.2265973 0.2355804 0.2429277 0.3769072 0.3799139 0.4493623 0.4583335 0.7541874 0.7637207 0.8032872 0.8308382 0.8407106 0.8889591 0.9184002 0.9988854 1.0220065 1.0652044 1.1095225 1.1402198 1.1593471 1.2105707 1.2224165 1.2555546 1.3674684 1.4636980 1.5218569 1.5329006 1.6115772 1.6592354 1.6789194 1.6936195 1.7131019 1.7745362 1.8545654 1.8730758 1.8755221 1.8979553 1.9198265 1.9436224 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.32000000000005 walltime hamilt nach barrier 0.222033977508545 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.25 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.02 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.38 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.38095 0.95238 298 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403891 -3.6385593 -3.6351478 -3.6333439 -3.6273838 -3.6269846 -2.1732803 -2.1732337 -2.1730496 -2.1730426 -2.1729002 -2.1728867 -2.1724469 -2.1724193 -2.1717231 -2.1716637 -1.8259056 -0.6282420 -0.6173562 -0.6133133 -0.4139325 -0.3816598 0.0177222 0.0494808 0.1124669 0.1318392 0.1340096 0.1575558 0.1609726 0.1812648 0.2175641 0.2200337 0.2260515 0.2407965 0.3596005 0.3688301 0.4251946 0.4336684 0.7235440 0.7464816 0.7798377 0.8148972 0.8525561 0.9000284 0.9729885 1.0482684 1.0525496 1.0863173 1.1045529 1.1627430 1.1886066 1.1979511 1.2694879 1.2803757 1.3335542 1.4897980 1.5013337 1.5503954 1.6321906 1.6645776 1.7052928 1.7237206 1.7649945 1.7880506 1.8136313 1.8192855 1.8372708 1.9273524 1.9578644 1.9772464 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.69000000000005 walltime hamilt nach barrier 0.247535943984985 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1744.07 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.39 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.42857 0.95238 299 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404955 -3.6395489 -3.6341949 -3.6332609 -3.6272853 -3.6270769 -2.1732619 -2.1732197 -2.1730884 -2.1730651 -2.1729126 -2.1728920 -2.1724537 -2.1724429 -2.1717151 -2.1716203 -1.8255861 -0.6287877 -0.6198270 -0.6123273 -0.3987781 -0.3799716 0.0120462 0.0293432 0.1281627 0.1424850 0.1478829 0.1616663 0.1692232 0.1716082 0.2080733 0.2100974 0.2261973 0.2414489 0.3372987 0.3588688 0.4015995 0.4049198 0.7008123 0.7366665 0.7681137 0.8049721 0.8651360 0.9032797 0.9825144 1.0849126 1.0942119 1.1082513 1.1115073 1.1396956 1.2213456 1.2377720 1.2584497 1.3561507 1.3645057 1.4632953 1.5396626 1.5856220 1.6128709 1.6475490 1.6824628 1.6910797 1.7865553 1.8060005 1.8110236 1.8306373 1.8532638 1.9543227 1.9729626 1.9889701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.25999999999999 walltime hamilt nach barrier 0.181355953216553 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.69 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.38 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.33333 0.47619 0.95238 300 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405794 -3.6403243 -3.6334465 -3.6331962 -3.6272072 -3.6271498 -2.1732200 -2.1732033 -2.1731010 -2.1730960 -2.1729031 -2.1728925 -2.1724530 -2.1724200 -2.1717075 -2.1715869 -1.8253370 -0.6285500 -0.6221969 -0.6116632 -0.3868002 -0.3784836 0.0095895 0.0144028 0.1422058 0.1491326 0.1495889 0.1604156 0.1765080 0.1817121 0.1957220 0.2067437 0.2332930 0.2433088 0.3170304 0.3406373 0.3783390 0.3814061 0.6899976 0.7371245 0.7653658 0.8015916 0.8760352 0.8898854 0.9587100 1.0871476 1.1004918 1.1173107 1.1659503 1.1733074 1.2351724 1.2560810 1.2890402 1.3973963 1.4439510 1.4581262 1.5323330 1.6106726 1.6237732 1.6291590 1.6358490 1.6531705 1.7610630 1.8126279 1.8243974 1.8591381 1.9144682 1.9332716 1.9482124 1.9861000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 683 2 allocate phsc 0.0 MB dimensions 683 cputime hamilt nach barrier 1.53999999999996 walltime hamilt nach barrier 0.235848903656006 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.13 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.07 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.42 Mflops Seclr4(Backtransform (CPU)) : 0.010 816.36 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.38095 0.52381 0.95238 301 MATRIX SIZE 683 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408197 -3.6406330 -3.6331537 -3.6329709 -3.6271969 -3.6271565 -2.1731851 -2.1731794 -2.1731115 -2.1730888 -2.1729011 -2.1728613 -2.1724464 -2.1724294 -2.1716724 -2.1715877 -1.8251791 -0.6276563 -0.6243462 -0.6112901 -0.3792147 -0.3773988 0.0052614 0.0092706 0.1490015 0.1513502 0.1553081 0.1564144 0.1820753 0.1836717 0.1855028 0.2216412 0.2398386 0.2481626 0.3041908 0.3111848 0.3588962 0.3712835 0.6848067 0.7491045 0.7652164 0.8045472 0.8651431 0.8839065 0.9332251 1.0906076 1.1031619 1.1112264 1.1949442 1.2210883 1.2416663 1.2824098 1.3360095 1.4219336 1.4520528 1.4788184 1.5326828 1.5628104 1.6248661 1.6421669 1.6486670 1.6658364 1.7333710 1.8029387 1.8452906 1.8558037 1.8812325 1.9305669 1.9634258 1.9732574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 688 2 allocate phsc 0.0 MB dimensions 688 cputime hamilt nach barrier 1.60000000000002 walltime hamilt nach barrier 0.234672069549561 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.270 1206.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 748.65 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.18 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.42857 0.57143 0.95238 302 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409905 -3.6406520 -3.6331397 -3.6328073 -3.6272135 -3.6271398 -2.1731798 -2.1731703 -2.1731367 -2.1730937 -2.1729119 -2.1728639 -2.1724571 -2.1724499 -2.1716781 -2.1716011 -1.8251250 -0.6264418 -0.6259746 -0.6111715 -0.3773262 -0.3763003 0.0021885 0.0094372 0.1489879 0.1520229 0.1537844 0.1685682 0.1693121 0.1845102 0.1870424 0.2305737 0.2418236 0.2582406 0.2893560 0.3013318 0.3505080 0.3688793 0.6830603 0.7591047 0.7644319 0.8071765 0.8512518 0.8867746 0.9221857 1.0950033 1.1000793 1.1103210 1.2031601 1.2387670 1.2427510 1.3042346 1.3584598 1.4319327 1.4444652 1.4740216 1.5079259 1.5798239 1.6356929 1.6431008 1.6598347 1.6691339 1.7270470 1.7920108 1.8182971 1.8841258 1.8890558 1.9186852 1.9330873 1.9508412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 3.9 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 713 2 allocate phsc 0.0 MB dimensions 713 cputime hamilt nach barrier 1.72000000000003 walltime hamilt nach barrier 0.251322984695435 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3020.56 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1812.34 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 779.50 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.82 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.09524 1.00000 303 MATRIX SIZE 713 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6400548 -3.6400438 -3.6335746 -3.6335640 -3.6279139 -3.6264947 -2.1734689 -2.1733395 -2.1730030 -2.1729836 -2.1729160 -2.1729122 -2.1723751 -2.1723544 -2.1717971 -2.1717515 -1.8276587 -0.6211013 -0.6124115 -0.6098243 -0.4925352 -0.3868023 0.0190457 0.0610886 0.0870053 0.0897351 0.1088236 0.1819600 0.1838126 0.2268182 0.2511934 0.2566157 0.2865619 0.3120537 0.3570670 0.5045207 0.5052426 0.5551066 0.6497908 0.7144589 0.7335400 0.7933234 0.8070333 0.8910833 0.9042491 0.9788126 1.0059363 1.0744305 1.0817604 1.0885670 1.1554213 1.1971069 1.2596797 1.2815350 1.3542960 1.3960894 1.3962633 1.4010483 1.5028480 1.5922861 1.6976056 1.7283079 1.7564930 1.7626145 1.7900502 1.7921066 1.8463647 1.8483655 1.8877283 1.9171986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 710 2 allocate phsc 0.0 MB dimensions 710 cputime hamilt nach barrier 1.50999999999999 walltime hamilt nach barrier 0.242122888565063 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.79 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1883.74 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 782.32 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.09 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.14286 1.00000 304 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401025 -3.6395636 -3.6340558 -3.6335272 -3.6278630 -3.6265401 -2.1734566 -2.1733689 -2.1729841 -2.1729708 -2.1729226 -2.1729033 -2.1724045 -2.1723474 -2.1717847 -2.1717383 -1.8274815 -0.6201755 -0.6150893 -0.6101441 -0.4850183 -0.3863705 0.0262861 0.0662911 0.0796682 0.0927898 0.1148239 0.1705265 0.1805701 0.2252363 0.2511552 0.2525301 0.2689537 0.2944344 0.3685926 0.4717847 0.5012410 0.5378747 0.6790822 0.7476779 0.7510755 0.8056133 0.8477641 0.8834795 0.9178034 0.9709957 0.9907547 1.0201503 1.0457573 1.0902792 1.1325670 1.1875712 1.2717223 1.2980409 1.3780807 1.4226606 1.4298817 1.4332122 1.5495594 1.5552494 1.6660430 1.6929351 1.7609275 1.7695102 1.7794522 1.8000120 1.8491385 1.8595118 1.9087376 1.9413806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 709 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 709 128 allocate hpanel 0.7 MB dimensions 709 128 allocate spanelus 0.7 MB dimensions 709 128 allocate slen 0.7 MB dimensions 709 128 allocate x2 0.7 MB dimensions 709 128 allocate legendre 9.0 MB dimensions 709 13 128 allocate al,bl (row) 0.2 MB dimensions 709 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 709 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 709 2 allocate phsc 0.0 MB dimensions 709 cputime hamilt nach barrier 1.21999999999991 walltime hamilt nach barrier 0.161031007766724 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2970.01 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1980.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 742.50 Mflops Seclr4(Backtransform (CPU)) : 0.010 879.69 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.19048 1.00000 305 MATRIX SIZE 709 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401859 -3.6388052 -3.6348212 -3.6334612 -3.6277848 -3.6266128 -2.1734277 -2.1733241 -2.1730035 -2.1729842 -2.1729492 -2.1728988 -2.1724402 -2.1723823 -2.1717796 -2.1717401 -1.8272051 -0.6187930 -0.6182094 -0.6113301 -0.4733081 -0.3855626 0.0356496 0.0714374 0.0748913 0.0988973 0.1225088 0.1497642 0.1763535 0.2222639 0.2455217 0.2500222 0.2508270 0.2789520 0.3721069 0.4426422 0.4951189 0.5076495 0.7195051 0.7765224 0.7876108 0.8248692 0.8588678 0.9104411 0.9250528 0.9291695 0.9788555 0.9860656 1.0186489 1.1023221 1.1217273 1.1927633 1.2685015 1.2764889 1.4123829 1.4675436 1.4788039 1.4941074 1.5449610 1.5478549 1.6298192 1.6625866 1.6967290 1.7894177 1.7916844 1.8297208 1.8600990 1.9103481 1.9147050 1.9897452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.64999999999998 walltime hamilt nach barrier 0.241962194442749 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.84 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.23810 1.00000 306 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402917 -3.6378401 -3.6357989 -3.6333787 -3.6276851 -3.6267026 -2.1734091 -2.1732746 -2.1730039 -2.1729707 -2.1729301 -2.1728890 -2.1724369 -2.1724192 -2.1717492 -2.1717358 -1.8268554 -0.6212954 -0.6171554 -0.6131544 -0.4583953 -0.3842956 0.0385637 0.0717946 0.0864751 0.1071468 0.1230281 0.1317712 0.1713150 0.2150737 0.2377944 0.2384357 0.2475579 0.2629326 0.3704921 0.4178818 0.4773989 0.4852460 0.7509857 0.7966863 0.8343660 0.8396379 0.8460083 0.8749561 0.8777430 0.9737855 0.9848128 1.0041072 1.0288204 1.1199432 1.1302632 1.2026089 1.2369179 1.2562213 1.4369776 1.4694194 1.5051313 1.5531405 1.5629895 1.5761138 1.6325010 1.6391421 1.6649388 1.7843731 1.8108029 1.8465860 1.8803645 1.9142084 1.9543962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.50000000000000 walltime hamilt nach barrier 0.239041090011597 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.53 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.28571 1.00000 307 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6404142 -3.6369032 -3.6367597 -3.6332852 -3.6275731 -3.6268066 -2.1733643 -2.1732714 -2.1730319 -2.1730089 -2.1729012 -2.1728894 -2.1724499 -2.1724296 -2.1717397 -2.1717186 -1.8264650 -0.6239639 -0.6154842 -0.6153860 -0.4414540 -0.3825420 0.0307038 0.0850719 0.0888118 0.1069425 0.1170637 0.1424604 0.1661617 0.2031486 0.2301592 0.2329773 0.2408192 0.2483515 0.3665515 0.3949476 0.4515014 0.4699477 0.7566707 0.7900204 0.8163041 0.8325903 0.8332418 0.8667466 0.9068990 1.0092220 1.0157590 1.0589792 1.0621883 1.1409537 1.1503780 1.2042179 1.2070273 1.2405390 1.3923698 1.4688352 1.5303691 1.5626251 1.6018070 1.6402483 1.6471522 1.6685354 1.6849214 1.7728743 1.8370193 1.8412423 1.8933169 1.9243521 1.9327862 1.9579441 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.38000000000000 walltime hamilt nach barrier 0.229618072509766 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1957.72 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 715.73 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.22 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.33333 1.00000 308 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6405379 -3.6380350 -3.6356571 -3.6331887 -3.6274588 -3.6269135 -2.1733033 -2.1732417 -2.1730424 -2.1730324 -2.1728953 -2.1728858 -2.1724459 -2.1724349 -2.1717331 -2.1717029 -1.8260692 -0.6259759 -0.6178022 -0.6139689 -0.4238438 -0.3803795 0.0207043 0.0633171 0.1023968 0.1233852 0.1279657 0.1541869 0.1619183 0.1904130 0.2238145 0.2240819 0.2308651 0.2414705 0.3618936 0.3708919 0.4303387 0.4472622 0.7298713 0.7642466 0.7874641 0.8121399 0.8456373 0.8816382 0.9707175 1.0449646 1.0562372 1.0880131 1.1013832 1.1614077 1.1736817 1.1967646 1.2242857 1.2359127 1.3385243 1.5020671 1.5121550 1.5632048 1.6250066 1.6863846 1.6931640 1.7193123 1.7306394 1.7671880 1.8165647 1.8656536 1.8719557 1.8768739 1.9458688 1.9467918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.31999999999994 walltime hamilt nach barrier 0.223706007003784 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.43 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.38095 1.00000 309 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6406532 -3.6390962 -3.6346319 -3.6330997 -3.6273525 -3.6270125 -2.1732747 -2.1732095 -2.1730871 -2.1730630 -2.1729073 -2.1728970 -2.1724618 -2.1724539 -2.1717218 -2.1716500 -1.8257029 -0.6272408 -0.6202039 -0.6127357 -0.4070979 -0.3780193 0.0126387 0.0395117 0.1192939 0.1385801 0.1424333 0.1615424 0.1661192 0.1790802 0.2111087 0.2164356 0.2239317 0.2410019 0.3456641 0.3568982 0.4100864 0.4169702 0.7002238 0.7486919 0.7697373 0.7985512 0.8611727 0.8942613 0.9978935 1.0804936 1.0966093 1.1090555 1.1164125 1.1582190 1.2064315 1.2085161 1.2430393 1.2950035 1.3256192 1.4763469 1.5411730 1.5975055 1.6271406 1.6620167 1.7197430 1.7384994 1.7810737 1.7905192 1.8119914 1.8309132 1.8309287 1.9023056 1.9625385 1.9733496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.25999999999999 walltime hamilt nach barrier 0.221594095230103 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.39 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.54 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.33333 0.42857 1.00000 310 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6407495 -3.6399902 -3.6337729 -3.6330245 -3.6272631 -3.6270950 -2.1732092 -2.1731917 -2.1730959 -2.1730777 -2.1729144 -2.1728930 -2.1724599 -2.1724556 -2.1717092 -2.1715938 -1.8253977 -0.6277792 -0.6224251 -0.6118373 -0.3928073 -0.3757794 0.0076935 0.0206464 0.1344032 0.1468460 0.1496864 0.1681944 0.1772813 0.1783549 0.2012073 0.2030433 0.2272578 0.2421071 0.3214966 0.3493563 0.3836428 0.3879062 0.6842959 0.7416861 0.7644924 0.7903543 0.8743540 0.8949712 0.9745171 1.1005343 1.1115593 1.1261872 1.1480590 1.1736824 1.2136346 1.2578379 1.2616582 1.3601672 1.3824386 1.4545702 1.5634593 1.6120686 1.6355871 1.6450871 1.6930858 1.6946337 1.7777197 1.7832393 1.7974065 1.8627925 1.9048625 1.9320168 1.9606605 1.9624895 1.9752073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 683 2 allocate phsc 0.0 MB dimensions 683 cputime hamilt nach barrier 1.35000000000002 walltime hamilt nach barrier 0.225178956985474 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.13 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1770.07 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 685.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.18 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.38095 0.47619 1.00000 311 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6408201 -3.6406335 -3.6331531 -3.6329695 -3.6271975 -3.6271558 -2.1731862 -2.1731740 -2.1731044 -2.1730944 -2.1728895 -2.1728890 -2.1724411 -2.1723910 -2.1716971 -2.1715723 -1.8251791 -0.6276745 -0.6243461 -0.6112686 -0.3824064 -0.3740194 0.0056133 0.0076793 0.1478786 0.1500330 0.1513394 0.1623546 0.1843401 0.1858672 0.1921283 0.2122411 0.2349818 0.2443156 0.3014804 0.3266993 0.3636558 0.3664188 0.6778964 0.7462574 0.7647946 0.7896422 0.8744085 0.8891638 0.9434648 1.1008073 1.1179974 1.1222092 1.1828238 1.1947369 1.2306357 1.2897917 1.3242369 1.4037943 1.4464271 1.4765299 1.5337236 1.6176250 1.6224308 1.6377507 1.6536056 1.6684551 1.7540967 1.7949741 1.8159491 1.8834562 1.8918662 1.9397185 1.9564526 1.9817327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 684 2 allocate phsc 0.0 MB dimensions 684 cputime hamilt nach barrier 1.32000000000005 walltime hamilt nach barrier 0.222476005554199 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.71 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1777.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.22 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.42857 0.52381 1.00000 312 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409704 -3.6408569 -3.6329414 -3.6328315 -3.6271875 -3.6271631 -2.1731756 -2.1731706 -2.1731107 -2.1731028 -2.1728876 -2.1728607 -2.1724951 -2.1724351 -2.1716864 -2.1715856 -1.8250652 -0.6270274 -0.6258898 -0.6109968 -0.3769412 -0.3730500 0.0010880 0.0051671 0.1501313 0.1527008 0.1589980 0.1608010 0.1736508 0.1824051 0.1962962 0.2332214 0.2412558 0.2553115 0.2897976 0.2913951 0.3522595 0.3590400 0.6754206 0.7572168 0.7646803 0.7942538 0.8557787 0.8937571 0.9225466 1.1038166 1.1128637 1.1272760 1.1838569 1.2185793 1.2369269 1.3269327 1.3735549 1.4339793 1.4721111 1.4912220 1.5359055 1.5699409 1.6123866 1.6398834 1.6463990 1.6479494 1.7463587 1.7848796 1.8663897 1.8735709 1.9086767 1.9137949 1.9506424 1.9553972 1.9893317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.64999999999998 walltime hamilt nach barrier 0.242862939834595 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.62 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.19048 0.19048 0.19048 313 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6404601 -3.6378246 -3.6358148 -3.6332115 -3.6277013 -3.6266853 -2.1734185 -2.1732968 -2.1729902 -2.1729624 -2.1729501 -2.1728719 -2.1724405 -2.1723931 -2.1717538 -2.1716794 -1.8268801 -0.6186317 -0.6174244 -0.6153707 -0.4597968 -0.3842471 0.0382660 0.0698361 0.0870440 0.1099295 0.1242218 0.1283993 0.1732200 0.2167481 0.2396395 0.2412258 0.2501734 0.2699655 0.3545938 0.4376476 0.4544045 0.4834130 0.7579646 0.7960913 0.8106711 0.8437933 0.8487360 0.8796743 0.9022558 0.9495466 0.9810508 1.0286100 1.0327962 1.1226180 1.1324524 1.2006033 1.2211667 1.2570528 1.4513464 1.4650788 1.5305020 1.5397639 1.5507709 1.5884866 1.6083595 1.6271218 1.6822942 1.7635227 1.7773668 1.8008561 1.8754398 1.9835973 1.9954191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.66000000000008 walltime hamilt nach barrier 0.239902019500732 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.23810 0.23810 0.19048 314 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6405820 -3.6369191 -3.6367434 -3.6331183 -3.6275895 -3.6267900 -2.1733581 -2.1732553 -2.1730281 -2.1729918 -2.1729192 -2.1728869 -2.1724491 -2.1723899 -2.1717493 -2.1716584 -1.8264717 -0.6212804 -0.6178098 -0.6156817 -0.4427511 -0.3818068 0.0306364 0.0833025 0.0942540 0.1028445 0.1194938 0.1396059 0.1677253 0.2053976 0.2319393 0.2383299 0.2420344 0.2489624 0.3541247 0.4037984 0.4396430 0.4667931 0.7527449 0.7941564 0.8034250 0.8201453 0.8521638 0.8617713 0.9391021 1.0123249 1.0162280 1.0591520 1.0707396 1.1292092 1.1563001 1.1656099 1.2214903 1.2389284 1.4041445 1.4947055 1.5500869 1.5635155 1.5821048 1.5954888 1.6486175 1.6678582 1.7191619 1.7494923 1.7903127 1.8069193 1.8645962 1.9742117 1.9827186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.61000000000001 walltime hamilt nach barrier 0.235130071640015 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.39 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.17 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.28571 0.19048 315 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6407073 -3.6380520 -3.6356411 -3.6330229 -3.6274745 -3.6268959 -2.1733288 -2.1732409 -2.1730359 -2.1730138 -2.1728967 -2.1728849 -2.1724471 -2.1723905 -2.1717316 -2.1716459 -1.8260575 -0.6234497 -0.6202923 -0.6140586 -0.4248881 -0.3789877 0.0203363 0.0654839 0.1011659 0.1218245 0.1296974 0.1527275 0.1633598 0.1934622 0.2251273 0.2256662 0.2351031 0.2385349 0.3529198 0.3722690 0.4246829 0.4435091 0.7229456 0.7752591 0.7840825 0.7951127 0.8656264 0.8706468 0.9966394 1.0418575 1.0720513 1.0924722 1.1245794 1.1287934 1.1645200 1.1893397 1.2247633 1.2248968 1.3507935 1.5091597 1.5446584 1.5804426 1.6043816 1.6451819 1.6889613 1.7235368 1.7372882 1.7757822 1.7771116 1.8287834 1.8808817 1.9383719 1.9426255 1.9731232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.24000000000001 walltime hamilt nach barrier 0.162348985671997 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.58 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.22 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.19048 316 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6408228 -3.6391143 -3.6346165 -3.6329345 -3.6273684 -3.6269956 -2.1732600 -2.1732154 -2.1730975 -2.1730668 -2.1729091 -2.1728887 -2.1724645 -2.1724542 -2.1717169 -2.1716441 -1.8256739 -0.6250069 -0.6225982 -0.6127312 -0.4077341 -0.3760460 0.0115941 0.0403850 0.1186257 0.1393087 0.1414162 0.1629138 0.1677346 0.1827812 0.2076854 0.2222470 0.2225020 0.2396277 0.3431911 0.3515640 0.4043045 0.4143282 0.6958158 0.7563760 0.7670006 0.7846004 0.8791948 0.8857545 0.9981122 1.0810372 1.1046905 1.1059174 1.1626065 1.1656665 1.1851983 1.2230993 1.2250376 1.2738778 1.3240813 1.4759873 1.5884532 1.5988547 1.6337114 1.6700649 1.6892715 1.7211685 1.7319512 1.8313037 1.8315469 1.8470280 1.8754824 1.8873526 1.9026600 1.9698485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.35000000000002 walltime hamilt nach barrier 0.223729133605957 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.260 1274.51 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.99 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.38095 0.19048 317 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409217 -3.6400076 -3.6337584 -3.6328600 -3.6272781 -3.6270800 -2.1732220 -2.1731810 -2.1731375 -2.1730751 -2.1729014 -2.1728980 -2.1724925 -2.1724617 -2.1716945 -2.1716313 -1.8253541 -0.6259944 -0.6245271 -0.6117578 -0.3929603 -0.3733081 0.0056959 0.0205034 0.1339192 0.1468519 0.1497287 0.1741569 0.1784900 0.1816218 0.1932123 0.2113083 0.2241271 0.2408535 0.3168863 0.3502660 0.3706703 0.3882055 0.6811390 0.7430056 0.7668668 0.7756776 0.8905668 0.8912329 0.9676124 1.0962396 1.1193262 1.1317511 1.1647835 1.1750675 1.2208657 1.2699292 1.2863405 1.3291578 1.3554841 1.4595013 1.5812732 1.6265041 1.6420083 1.6757507 1.6958889 1.7253046 1.7284410 1.7504873 1.8267246 1.8825017 1.9026720 1.9090445 1.9278526 1.9746967 1.9947909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.56999999999994 walltime hamilt nach barrier 0.237097024917603 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.25 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.85 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.45 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.42857 0.19048 318 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409924 -3.6406522 -3.6331389 -3.6328068 -3.6272133 -3.6271403 -2.1731980 -2.1731730 -2.1731400 -2.1731023 -2.1729043 -2.1728846 -2.1724581 -2.1724522 -2.1716903 -2.1716116 -1.8251251 -0.6265343 -0.6259124 -0.6111370 -0.3822017 -0.3710846 0.0026221 0.0067971 0.1471611 0.1506681 0.1513933 0.1681286 0.1820033 0.1830036 0.1996096 0.2194708 0.2310828 0.2418328 0.2938817 0.3304965 0.3493250 0.3659469 0.6760157 0.7424066 0.7694012 0.7709192 0.8817580 0.9008662 0.9397707 1.0987701 1.1180483 1.1513414 1.1651073 1.1786361 1.2361197 1.3433123 1.3550085 1.3609277 1.4451315 1.4624125 1.5633723 1.6188790 1.6328645 1.6421864 1.6513810 1.6861027 1.7322976 1.7865531 1.8100289 1.8815056 1.9066020 1.9338879 1.9699235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.58000000000004 walltime hamilt nach barrier 0.235621929168701 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.35 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.54 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.87 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.47619 0.19048 319 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6410294 -3.6409896 -3.6328172 -3.6327784 -3.6271789 -3.6271706 -2.1731785 -2.1731692 -2.1731156 -2.1731071 -2.1728822 -2.1728739 -2.1724946 -2.1724882 -2.1716929 -2.1716011 -1.8250057 -0.6267625 -0.6266354 -0.6108380 -0.3767009 -0.3696731 -0.0001877 0.0015221 0.1511509 0.1532787 0.1593835 0.1650244 0.1714411 0.1768495 0.2095006 0.2403923 0.2423846 0.2513244 0.2769138 0.2898071 0.3488306 0.3518705 0.6745796 0.7534684 0.7661844 0.7671306 0.8749849 0.9064430 0.9197389 1.1032343 1.1134667 1.1521072 1.1669458 1.1983871 1.2262463 1.3784344 1.4012469 1.4305771 1.4916302 1.5329561 1.5530285 1.5699430 1.5703205 1.6129122 1.6268733 1.6311588 1.7250863 1.8218888 1.8719654 1.9030723 1.9071854 1.9474001 1.9643817 1.9684680 1.9924671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 717 allocate HS 3.9 MB allocate Z 3.9 MB allocate spanel 0.7 MB dimensions 717 128 allocate hpanel 0.7 MB dimensions 717 128 allocate spanelus 0.7 MB dimensions 717 128 allocate slen 0.7 MB dimensions 717 128 allocate x2 0.7 MB dimensions 717 128 allocate legendre 9.1 MB dimensions 717 13 128 allocate al,bl (row) 0.2 MB dimensions 717 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 717 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.4 MB dimensions 15 717 2 allocate phsc 0.0 MB dimensions 717 cputime hamilt nach barrier 1.62000000000000 walltime hamilt nach barrier 0.251217126846313 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4095.58 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1843.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 805.69 Mflops Seclr4(Backtransform (CPU)) : 0.020 449.83 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 1.00000 0.19048 320 MATRIX SIZE 717 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6401978 -3.6401978 -3.6334170 -3.6334170 -3.6279477 -3.6264629 -2.1735074 -2.1733714 -2.1729798 -2.1729798 -2.1729044 -2.1729044 -2.1723780 -2.1723638 -2.1718045 -2.1717439 -1.8277834 -0.6221025 -0.6100058 -0.6100058 -0.4964353 -0.3885556 0.0152028 0.0570788 0.0907103 0.0907103 0.1032816 0.1875570 0.1875570 0.2277806 0.2533422 0.2596365 0.3045316 0.3360216 0.3360216 0.4910070 0.5569468 0.5569468 0.6333713 0.6783421 0.7137819 0.7791955 0.7982441 0.8978484 0.8978484 0.9714335 1.0163735 1.0922995 1.0922995 1.1317060 1.2003793 1.2003793 1.2219495 1.2873359 1.3723858 1.3723858 1.3811378 1.3822150 1.4345980 1.6430951 1.7072902 1.7077668 1.7077668 1.7258052 1.7402294 1.8180364 1.8180364 1.9196482 1.9196482 1.9365568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.43999999999994 walltime hamilt nach barrier 0.200500965118408 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 809.69 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.23810 0.19048 0.23810 321 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404783 -3.6372971 -3.6363533 -3.6332074 -3.6276422 -3.6267414 -2.1733769 -2.1732636 -2.1730089 -2.1729800 -2.1729327 -2.1728799 -2.1724396 -2.1723933 -2.1717534 -2.1716642 -1.8266749 -0.6209047 -0.6165890 -0.6157160 -0.4507474 -0.3835907 0.0357499 0.0755276 0.0943354 0.1095386 0.1137863 0.1346793 0.1693904 0.2108131 0.2352456 0.2377576 0.2480056 0.2579232 0.3582356 0.4161519 0.4520431 0.4738918 0.7599431 0.7862178 0.8108738 0.8352380 0.8542031 0.8812803 0.9090422 0.9825394 0.9945685 1.0381204 1.0475441 1.1351926 1.1358080 1.1815008 1.2278250 1.2479094 1.4418131 1.4598835 1.5382515 1.5531836 1.5727833 1.5874858 1.6281444 1.6318635 1.6983090 1.7560963 1.7813010 1.8150077 1.8700848 1.9829821 1.9994192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.59999999999991 walltime hamilt nach barrier 0.236955881118774 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.57 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.44 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.64 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.23810 0.23810 322 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406021 -3.6374841 -3.6361923 -3.6331121 -3.6275275 -3.6268465 -2.1733480 -2.1732415 -2.1730298 -2.1729989 -2.1728941 -2.1728804 -2.1724349 -2.1724102 -2.1717264 -2.1716601 -1.8262636 -0.6233375 -0.6181757 -0.6148520 -0.4332947 -0.3809757 0.0258927 0.0785202 0.0927546 0.1125151 0.1239183 0.1466645 0.1643166 0.1986103 0.2280942 0.2308817 0.2399222 0.2430868 0.3562862 0.3866372 0.4350406 0.4539697 0.7394210 0.7786225 0.7984501 0.8047238 0.8618784 0.8753380 0.9631104 1.0178500 1.0530144 1.0687966 1.0847702 1.1350690 1.1664743 1.1735234 1.2275508 1.2330275 1.3848719 1.4978714 1.5326413 1.5649912 1.5926863 1.6261725 1.6654768 1.6902209 1.7216555 1.7570331 1.8100156 1.8177622 1.8645057 1.9571669 1.9665885 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.62000000000000 walltime hamilt nach barrier 0.240087032318115 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.43 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.28571 0.23810 323 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407245 -3.6385943 -3.6351177 -3.6330192 -3.6274158 -3.6269517 -2.1733026 -2.1732245 -2.1730646 -2.1730553 -2.1729071 -2.1728857 -2.1724499 -2.1724438 -2.1717211 -2.1716551 -1.8258648 -0.6251618 -0.6205915 -0.6133682 -0.4157272 -0.3781645 0.0162033 0.0520446 0.1106034 0.1319482 0.1342528 0.1597442 0.1616995 0.1869303 0.2149851 0.2231945 0.2304342 0.2396935 0.3539712 0.3576628 0.4160229 0.4284688 0.7111149 0.7643072 0.7731086 0.7893082 0.8739298 0.8883319 0.9974758 1.0536021 1.0814166 1.1019851 1.1252132 1.1381379 1.1979344 1.2122725 1.2260284 1.2494629 1.3428909 1.4882079 1.5487969 1.5995339 1.6085486 1.6531955 1.6906846 1.7230226 1.7351048 1.7845800 1.8084978 1.8592717 1.8788234 1.9019346 1.9221548 1.9825325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.55999999999995 walltime hamilt nach barrier 0.237035989761353 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.59 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.33333 0.23810 324 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408321 -3.6395824 -3.6341651 -3.6329364 -3.6273163 -3.6270442 -2.1732344 -2.1732005 -2.1731044 -2.1730694 -2.1728958 -2.1728861 -2.1724661 -2.1724544 -2.1716988 -2.1716281 -1.8255134 -0.6263413 -0.6227755 -0.6122221 -0.3996556 -0.3754310 0.0089154 0.0297490 0.1270965 0.1432228 0.1475402 0.1663297 0.1746357 0.1772084 0.2000101 0.2168414 0.2239293 0.2406739 0.3304675 0.3514230 0.3880169 0.4019797 0.6912250 0.7461734 0.7666533 0.7802958 0.8850132 0.8978178 0.9778329 1.0830476 1.1060406 1.1158976 1.1544079 1.1827353 1.1989874 1.2458089 1.2608459 1.3186736 1.3353444 1.4664916 1.5759950 1.6178454 1.6322824 1.6579662 1.6903996 1.7195178 1.7335938 1.7786420 1.8417646 1.8588716 1.8837320 1.9129410 1.9245708 1.9789252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.56000000000006 walltime hamilt nach barrier 0.234844923019409 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.20 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.80 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.38095 0.23810 325 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409175 -3.6403608 -3.6334182 -3.6328719 -3.6272387 -3.6271176 -2.1732060 -2.1731816 -2.1731403 -2.1731009 -2.1729013 -2.1728982 -2.1724674 -2.1724380 -2.1716938 -2.1716133 -1.8252393 -0.6269398 -0.6245702 -0.6114363 -0.3867921 -0.3730385 0.0045543 0.0131159 0.1412878 0.1493434 0.1503559 0.1688252 0.1840086 0.1871898 0.1886257 0.2117594 0.2287977 0.2419341 0.3061995 0.3428199 0.3580395 0.3774932 0.6824146 0.7374415 0.7684285 0.7750152 0.8907093 0.8965873 0.9513784 1.0861058 1.1171657 1.1425130 1.1583122 1.1868267 1.2311488 1.3009966 1.3101021 1.3595365 1.4081256 1.4639942 1.5692286 1.6145182 1.6324144 1.6570089 1.6774535 1.6960199 1.7275814 1.7590503 1.8265542 1.8768219 1.9192413 1.9289336 1.9585018 1.9789404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.236631870269775 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.39 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.59 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.42857 0.23810 326 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409722 -3.6408571 -3.6329429 -3.6328299 -3.6271881 -3.6271644 -2.1731866 -2.1731755 -2.1731379 -2.1731131 -2.1728971 -2.1728811 -2.1724803 -2.1724609 -2.1716973 -2.1716196 -1.8250653 -0.6270436 -0.6258836 -0.6109868 -0.3787321 -0.3711410 0.0026194 0.0028810 0.1508560 0.1523128 0.1539145 0.1641496 0.1779220 0.1802892 0.2026273 0.2304758 0.2375105 0.2447321 0.2866280 0.3088285 0.3521007 0.3578466 0.6797926 0.7414189 0.7656614 0.7736727 0.8832477 0.9019914 0.9289277 1.0918531 1.1140420 1.1525214 1.1605154 1.1973778 1.2341183 1.3553883 1.3726571 1.4093496 1.4726664 1.4992975 1.5468751 1.5938595 1.6004955 1.6214626 1.6375006 1.6585081 1.7230107 1.8188596 1.8287833 1.8929988 1.9051198 1.9443323 1.9755969 1.9846780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.41999999999996 walltime hamilt nach barrier 0.194977998733521 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.18 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.76 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.47619 0.23810 327 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6410281 -3.6409911 -3.6328162 -3.6327792 -3.6271792 -3.6271711 -2.1731772 -2.1731720 -2.1731322 -2.1730982 -2.1728995 -2.1728892 -2.1725105 -2.1724584 -2.1717062 -2.1716097 -1.8250057 -0.6267021 -0.6266927 -0.6108414 -0.3761789 -0.3702345 -0.0005707 0.0021391 0.1511600 0.1531264 0.1619649 0.1661770 0.1665621 0.1774757 0.2077167 0.2402017 0.2423597 0.2650373 0.2724200 0.2815453 0.3499171 0.3514517 0.6791555 0.7504119 0.7606634 0.7704631 0.8835015 0.9045576 0.9163229 1.0956856 1.1108326 1.1538406 1.1620941 1.2145836 1.2192512 1.3774639 1.4070473 1.4471391 1.5094233 1.5182146 1.5221892 1.5811813 1.5850918 1.5978823 1.6140808 1.6355820 1.7152732 1.8306538 1.8890634 1.8963953 1.9209029 1.9360567 1.9407257 1.9676984 1.9916667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 711 allocate HS 3.9 MB allocate Z 3.9 MB allocate spanel 0.7 MB dimensions 711 128 allocate hpanel 0.7 MB dimensions 711 128 allocate spanelus 0.7 MB dimensions 711 128 allocate slen 0.7 MB dimensions 711 128 allocate x2 0.7 MB dimensions 711 128 allocate legendre 9.0 MB dimensions 711 13 128 allocate al,bl (row) 0.2 MB dimensions 711 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 711 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 711 2 allocate phsc 0.0 MB dimensions 711 cputime hamilt nach barrier 1.63999999999999 walltime hamilt nach barrier 0.251132011413574 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3993.62 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1797.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 748.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.33 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.95238 0.23810 328 MATRIX SIZE 711 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401606 -3.6401573 -3.6334562 -3.6334538 -3.6279412 -3.6264699 -2.1734787 -2.1733562 -2.1729816 -2.1729700 -2.1728948 -2.1728944 -2.1723783 -2.1723450 -2.1718006 -2.1717547 -1.8277514 -0.6221026 -0.6106195 -0.6099584 -0.4944246 -0.3891884 0.0172345 0.0576853 0.0897862 0.0902865 0.1048093 0.1861349 0.1866197 0.2275211 0.2549578 0.2588801 0.2983924 0.3294258 0.3431130 0.4828757 0.5421277 0.5564332 0.6479508 0.6877583 0.7160524 0.7871995 0.8056518 0.8962600 0.9000028 0.9701020 1.0133728 1.0673903 1.0808398 1.1325725 1.1996832 1.2025208 1.2223411 1.3055367 1.3600364 1.3780080 1.3925443 1.3993285 1.4562796 1.6145148 1.6934019 1.6950285 1.7042120 1.7173979 1.7538146 1.8109456 1.8139005 1.9107808 1.9117439 1.9640780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.49000000000001 walltime hamilt nach barrier 0.240231037139893 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.94 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 795.28 Mflops Seclr4(Backtransform (CPU)) : 0.120 70.84 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.19048 0.28571 329 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404144 -3.6369038 -3.6367603 -3.6332852 -3.6275742 -3.6268070 -2.1733731 -2.1732693 -2.1730330 -2.1729972 -2.1729380 -2.1728919 -2.1724520 -2.1724328 -2.1717457 -2.1716904 -1.8264649 -0.6239016 -0.6156880 -0.6153463 -0.4406891 -0.3833878 0.0318020 0.0814957 0.0925191 0.1068607 0.1169186 0.1426110 0.1644997 0.2029718 0.2301408 0.2312838 0.2449260 0.2493522 0.3663166 0.3969669 0.4504167 0.4632529 0.7484795 0.7755379 0.8108420 0.8251568 0.8612932 0.8897348 0.9208089 0.9866635 1.0299232 1.0456011 1.0616448 1.1336460 1.1635706 1.1782922 1.2351197 1.2373177 1.4251194 1.4518216 1.5249454 1.5457949 1.5832373 1.6144222 1.6406472 1.6627499 1.7092183 1.7565860 1.8168073 1.8450454 1.8575817 1.9589218 1.9800634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.25999999999999 walltime hamilt nach barrier 0.225044012069702 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.88 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.23810 0.28571 330 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405383 -3.6380353 -3.6356572 -3.6331891 -3.6274593 -3.6269127 -2.1733146 -2.1732423 -2.1730575 -2.1730207 -2.1729013 -2.1728902 -2.1724536 -2.1724392 -2.1717278 -2.1716718 -1.8260691 -0.6259287 -0.6177964 -0.6140656 -0.4233498 -0.3809795 0.0218230 0.0630379 0.1030799 0.1227955 0.1277877 0.1545603 0.1602563 0.1901908 0.2205439 0.2242684 0.2374985 0.2411429 0.3617016 0.3718881 0.4296011 0.4408122 0.7276786 0.7678403 0.7851289 0.7990126 0.8736617 0.8951870 0.9679908 1.0253121 1.0661627 1.0698277 1.0943798 1.1262342 1.1990677 1.2122880 1.2258140 1.2479604 1.3734472 1.4782569 1.5232182 1.5565879 1.6060027 1.6468312 1.6730930 1.7061422 1.7318205 1.7799530 1.8019006 1.8539024 1.8774592 1.9122828 1.9327266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.28999999999996 walltime hamilt nach barrier 0.223171949386597 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.57 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.59 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.28571 0.28571 331 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406537 -3.6390958 -3.6346319 -3.6330991 -3.6273514 -3.6270124 -2.1732682 -2.1732102 -2.1730750 -2.1730624 -2.1728925 -2.1728854 -2.1724601 -2.1724430 -2.1716960 -2.1716409 -1.8257028 -0.6272118 -0.6201998 -0.6127833 -0.4066555 -0.3785868 0.0135998 0.0395990 0.1202335 0.1382670 0.1414903 0.1590740 0.1670110 0.1788125 0.2074569 0.2202627 0.2275217 0.2408908 0.3459252 0.3566133 0.4041116 0.4165869 0.7067156 0.7539041 0.7651463 0.7876552 0.8832053 0.9049840 0.9811615 1.0653233 1.0723181 1.1100667 1.1227408 1.1357725 1.2177018 1.2353695 1.2594387 1.2975613 1.3466543 1.4738982 1.5410446 1.5926990 1.6110058 1.6493607 1.6874155 1.7322991 1.7447269 1.7764094 1.8001947 1.8561312 1.8779369 1.9156651 1.9383772 1.9977917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.15999999999997 walltime hamilt nach barrier 0.151758909225464 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.57 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.39 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.17 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.33333 0.28571 332 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407510 -3.6399895 -3.6337723 -3.6330240 -3.6272622 -3.6270966 -2.1732191 -2.1731930 -2.1731155 -2.1730935 -2.1728908 -2.1728876 -2.1724547 -2.1724432 -2.1716932 -2.1716207 -1.8253976 -0.6277654 -0.6224239 -0.6118565 -0.3922820 -0.3764075 0.0082179 0.0208762 0.1354646 0.1465070 0.1496361 0.1664560 0.1751989 0.1784229 0.1957920 0.2118838 0.2286425 0.2420487 0.3214038 0.3480089 0.3761659 0.3918696 0.6935072 0.7373529 0.7671658 0.7807972 0.8900372 0.9031902 0.9625178 1.0669538 1.1140605 1.1230834 1.1432413 1.1814726 1.2170715 1.2673425 1.2888342 1.3552730 1.3859962 1.4700704 1.5615498 1.6075258 1.6178845 1.6477518 1.6662366 1.6926931 1.7332322 1.7704672 1.8480814 1.8579509 1.8961330 1.9393448 1.9528330 1.9937297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 686 2 allocate phsc 0.0 MB dimensions 686 cputime hamilt nach barrier 1.56000000000006 walltime hamilt nach barrier 0.235701084136963 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.64 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.77 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.38095 0.28571 333 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408208 -3.6406338 -3.6331529 -3.6329699 -3.6271975 -3.6271573 -2.1731954 -2.1731777 -2.1731224 -2.1731117 -2.1728950 -2.1728893 -2.1724436 -2.1724104 -2.1716867 -2.1716052 -1.8251791 -0.6276709 -0.6243465 -0.6112729 -0.3820239 -0.3744384 0.0055467 0.0079785 0.1485865 0.1503130 0.1510755 0.1616209 0.1835520 0.1854822 0.1907935 0.2150873 0.2358014 0.2443855 0.3011075 0.3246695 0.3614943 0.3687369 0.6884623 0.7325106 0.7675969 0.7801722 0.8910676 0.8952456 0.9421205 1.0739142 1.1134061 1.1416152 1.1583304 1.2037906 1.2313253 1.3128068 1.3269787 1.3930966 1.4630693 1.4886405 1.5402485 1.5963991 1.6099186 1.6314806 1.6469722 1.6674162 1.7217398 1.8043360 1.8325444 1.8791610 1.9058022 1.9466053 1.9579813 1.9982123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.238848924636841 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5522.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.34 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.42857 0.28571 334 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409712 -3.6408581 -3.6329413 -3.6328316 -3.6271899 -3.6271635 -2.1731852 -2.1731730 -2.1731439 -2.1731316 -2.1728947 -2.1728871 -2.1725033 -2.1724406 -2.1717206 -2.1716236 -1.8250653 -0.6270305 -0.6258893 -0.6109954 -0.3774472 -0.3725195 0.0014162 0.0046635 0.1505926 0.1522837 0.1572648 0.1623485 0.1742775 0.1811345 0.1986966 0.2331432 0.2409222 0.2517420 0.2857663 0.2984578 0.3521592 0.3589623 0.6868575 0.7381365 0.7625724 0.7792338 0.8902471 0.8981310 0.9213209 1.0824629 1.1075918 1.1486586 1.1639073 1.2148245 1.2326738 1.3482646 1.3814608 1.4345244 1.4829270 1.5013246 1.5264035 1.5648929 1.6024640 1.6235372 1.6405760 1.6496015 1.7172116 1.8218723 1.8541191 1.8665125 1.9195489 1.9357418 1.9576415 1.9692628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 707 2 allocate phsc 0.0 MB dimensions 707 cputime hamilt nach barrier 1.64000000000010 walltime hamilt nach barrier 0.247138023376465 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.94 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1963.30 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 759.99 Mflops Seclr4(Backtransform (CPU)) : 0.020 437.37 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.90476 0.28571 335 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6400540 -3.6400418 -3.6335745 -3.6335640 -3.6279153 -3.6264933 -2.1734584 -2.1733340 -2.1729758 -2.1729679 -2.1728980 -2.1728921 -2.1723723 -2.1723441 -2.1717975 -2.1717413 -1.8276584 -0.6217670 -0.6123681 -0.6098226 -0.4898726 -0.3896358 0.0218049 0.0597796 0.0873039 0.0896519 0.1087966 0.1816270 0.1838271 0.2266619 0.2564524 0.2573014 0.2866377 0.3120806 0.3574145 0.4715075 0.5164927 0.5551740 0.6646536 0.7103365 0.7265748 0.8029510 0.8228775 0.8911610 0.9039438 0.9731537 1.0048603 1.0341215 1.0655103 1.1238264 1.1894109 1.2040334 1.2102513 1.3371398 1.3497814 1.3911311 1.4117095 1.4276986 1.4988903 1.5708303 1.6809594 1.6817098 1.6952641 1.7116263 1.7660583 1.8037768 1.8296541 1.8917520 1.9064075 1.9900891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 710 2 allocate phsc 0.0 MB dimensions 710 cputime hamilt nach barrier 1.38000000000000 walltime hamilt nach barrier 0.235651016235352 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.79 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1883.74 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 782.32 Mflops Seclr4(Backtransform (CPU)) : 0.020 441.09 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.95238 0.28571 336 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402152 -3.6400301 -3.6335837 -3.6334022 -3.6279327 -3.6264785 -2.1734627 -2.1733456 -2.1729809 -2.1729760 -2.1728991 -2.1728967 -2.1723763 -2.1723515 -2.1717996 -2.1717502 -1.8277194 -0.6221249 -0.6107466 -0.6103823 -0.4923299 -0.3899171 0.0193494 0.0581919 0.0872671 0.0919117 0.1059441 0.1839172 0.1863632 0.2272999 0.2569072 0.2581374 0.2927019 0.3301212 0.3423690 0.4742953 0.5418797 0.5432813 0.6637638 0.6941318 0.7187889 0.7953632 0.8125636 0.8930179 0.9029490 0.9693187 1.0086977 1.0460375 1.0790583 1.1274207 1.1903919 1.2124216 1.2231559 1.3190068 1.3648024 1.3747485 1.4066048 1.4142074 1.4691276 1.5966684 1.6756164 1.6786105 1.6935704 1.7194029 1.7536234 1.8033252 1.8145330 1.8905286 1.9371132 1.9860897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.35000000000002 walltime hamilt nach barrier 0.222865104675293 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.93 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.19048 0.33333 337 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402698 -3.6374519 -3.6362253 -3.6334386 -3.6274955 -3.6268808 -2.1733317 -2.1732649 -2.1730427 -2.1730111 -2.1729183 -2.1728893 -2.1724443 -2.1724081 -2.1717253 -2.1716647 -1.8262685 -0.6267702 -0.6149579 -0.6147338 -0.4301453 -0.3840022 0.0279024 0.0708256 0.0977775 0.1158556 0.1202020 0.1510978 0.1587671 0.1936694 0.2235096 0.2250814 0.2421405 0.2434097 0.3761402 0.3836566 0.4430584 0.4551467 0.7328336 0.7709686 0.8051184 0.8151224 0.8721070 0.9069336 0.9267787 0.9944150 1.0250263 1.0520535 1.0903863 1.1242140 1.1859247 1.2087318 1.2234326 1.2598167 1.4109506 1.4378580 1.5138478 1.5304152 1.5886197 1.6203314 1.6498572 1.7100482 1.7254165 1.7769848 1.8273398 1.8526354 1.8775114 1.9119760 1.9444830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.33000000000004 walltime hamilt nach barrier 0.224437952041626 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.02 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.23810 0.33333 338 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403897 -3.6385593 -3.6351482 -3.6333445 -3.6273840 -3.6269848 -2.1732976 -2.1732286 -2.1730596 -2.1730540 -2.1728953 -2.1728919 -2.1724577 -2.1724338 -2.1717133 -2.1716530 -1.8259055 -0.6281972 -0.6173495 -0.6133953 -0.4134795 -0.3822205 0.0191996 0.0487956 0.1136324 0.1314553 0.1331487 0.1556060 0.1615503 0.1807220 0.2137101 0.2210515 0.2330069 0.2405726 0.3616091 0.3682430 0.4194985 0.4309801 0.7220518 0.7604499 0.7695648 0.7985315 0.8888733 0.9112860 0.9641932 1.0379687 1.0561034 1.0592519 1.0987937 1.1279221 1.2098132 1.2336339 1.2645675 1.2905457 1.3670971 1.4651353 1.5180282 1.5470568 1.5981068 1.6439363 1.6718522 1.7245836 1.7517684 1.7799890 1.7916742 1.8495369 1.8792007 1.9011120 1.9532760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.36000000000001 walltime hamilt nach barrier 0.224030971527100 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.82 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.18 Mflops Seclr4(Backtransform (CPU)) : 0.030 274.55 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.28571 0.33333 339 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404963 -3.6395464 -3.6341949 -3.6332610 -3.6272846 -3.6270781 -2.1732604 -2.1732130 -2.1730880 -2.1730856 -2.1728933 -2.1728845 -2.1724612 -2.1724444 -2.1717003 -2.1716480 -1.8255860 -0.6287660 -0.6198227 -0.6123620 -0.3982543 -0.3806062 0.0131272 0.0291261 0.1294715 0.1421962 0.1473652 0.1583749 0.1696510 0.1716192 0.2034946 0.2161467 0.2288220 0.2412670 0.3383814 0.3575077 0.3936172 0.4074136 0.7088622 0.7434939 0.7612906 0.7887710 0.8935925 0.9128780 0.9695800 1.0466529 1.0878339 1.1104543 1.1188123 1.1281749 1.2319762 1.2490230 1.2909526 1.3455805 1.3757786 1.4769048 1.5366032 1.5821591 1.5964348 1.6317655 1.6703639 1.6833246 1.7392474 1.7894571 1.8196662 1.8631961 1.8694387 1.9361780 1.9710265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.26999999999998 walltime hamilt nach barrier 0.219354152679443 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.35 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.54 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.07 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.33333 0.33333 340 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405803 -3.6403243 -3.6334461 -3.6331950 -3.6272064 -3.6271511 -2.1732166 -2.1731969 -2.1731089 -2.1731048 -2.1728910 -2.1728853 -2.1724438 -2.1724106 -2.1716899 -2.1716094 -1.8253370 -0.6285440 -0.6221960 -0.6116710 -0.3862748 -0.3790572 0.0099407 0.0143993 0.1432347 0.1487629 0.1497478 0.1590175 0.1778146 0.1794284 0.1939638 0.2100546 0.2344144 0.2431131 0.3174889 0.3386525 0.3746907 0.3842060 0.7003112 0.7296891 0.7680627 0.7846480 0.8923791 0.9023610 0.9556107 1.0524410 1.1107245 1.1267062 1.1423712 1.1786471 1.2307414 1.2807584 1.3052321 1.3743226 1.4486348 1.4922598 1.5368486 1.5930922 1.6099779 1.6146538 1.6393094 1.6528649 1.7239778 1.8085322 1.8565744 1.8619992 1.9069582 1.9152450 1.9618471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.25999999999999 walltime hamilt nach barrier 0.221754074096680 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.69 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.17 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.38 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.38095 0.33333 341 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408205 -3.6406338 -3.6331532 -3.6329708 -3.6271988 -3.6271567 -2.1731978 -2.1731779 -2.1731323 -2.1731203 -2.1728942 -2.1728900 -2.1724431 -2.1724255 -2.1717019 -2.1716208 -1.8251791 -0.6276603 -0.6243470 -0.6112854 -0.3804994 -0.3760693 0.0053478 0.0088776 0.1493706 0.1509246 0.1525787 0.1589327 0.1828433 0.1834231 0.1874280 0.2204217 0.2388799 0.2460580 0.3015813 0.3169896 0.3593355 0.3709809 0.6969891 0.7279618 0.7659454 0.7873078 0.8869995 0.9003038 0.9341875 1.0637568 1.1056472 1.1347518 1.1678294 1.2185207 1.2293937 1.3115046 1.3373944 1.4060174 1.4689088 1.5063824 1.5277922 1.5555597 1.6028229 1.6371870 1.6461645 1.6652907 1.7195057 1.8128867 1.8455864 1.8578452 1.8913516 1.9441271 1.9511304 1.9970081 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.64999999999998 walltime hamilt nach barrier 0.236044168472290 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.35 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.54 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.97 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.42857 0.33333 342 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409912 -3.6406516 -3.6331399 -3.6328067 -3.6272139 -3.6271398 -2.1731791 -2.1731733 -2.1731492 -2.1731073 -2.1728920 -2.1728793 -2.1724519 -2.1724387 -2.1716997 -2.1716122 -1.8251250 -0.6264668 -0.6259576 -0.6111624 -0.3796785 -0.3738576 0.0023076 0.0087169 0.1496306 0.1512147 0.1518697 0.1690123 0.1722643 0.1831204 0.1906945 0.2307193 0.2418243 0.2465882 0.2905482 0.3110923 0.3502149 0.3685144 0.6958809 0.7312870 0.7615991 0.7880055 0.8899158 0.9040752 0.9167341 1.0715352 1.0993400 1.1382276 1.1777602 1.2183128 1.2399982 1.3282686 1.3621985 1.4332004 1.4451308 1.4926067 1.5093492 1.5674938 1.6158560 1.6413377 1.6559178 1.6723846 1.7223077 1.7990871 1.8247388 1.8642489 1.9105347 1.9346461 1.9473198 1.9580477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 710 2 allocate phsc 0.0 MB dimensions 710 cputime hamilt nach barrier 1.25999999999999 walltime hamilt nach barrier 0.161818027496338 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2982.59 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1988.39 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 782.32 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.79 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.85714 0.33333 343 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6398792 -3.6398532 -3.6337692 -3.6337444 -3.6278735 -3.6265319 -2.1734640 -2.1733579 -2.1729655 -2.1729633 -2.1729166 -2.1729068 -2.1723958 -2.1723486 -2.1717842 -2.1717222 -1.8275127 -0.6211148 -0.6150160 -0.6096100 -0.4831200 -0.3898626 0.0284588 0.0627891 0.0840783 0.0895663 0.1144583 0.1735055 0.1793037 0.2248865 0.2527507 0.2595457 0.2740198 0.2900433 0.3740176 0.4552983 0.4952200 0.5533119 0.6793875 0.7209633 0.7514593 0.8102937 0.8625194 0.8897994 0.9073256 0.9783540 0.9912946 1.0073905 1.0524266 1.1050816 1.1657877 1.1943560 1.2152983 1.3485917 1.3626152 1.4080631 1.4341668 1.4481144 1.5410697 1.5421632 1.6521734 1.6731254 1.6907752 1.7127756 1.7813867 1.8106610 1.8677771 1.8689956 1.9005128 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 706 2 allocate phsc 0.0 MB dimensions 706 cputime hamilt nach barrier 1.45000000000005 walltime hamilt nach barrier 0.238368034362793 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.98 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 781.99 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.90 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.90476 0.33333 344 MATRIX SIZE 706 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401958 -3.6398299 -3.6337850 -3.6334261 -3.6279073 -3.6264992 -2.1734445 -2.1733392 -2.1729834 -2.1729704 -2.1729095 -2.1728915 -2.1723856 -2.1723332 -2.1718002 -2.1716934 -1.8276266 -0.6217987 -0.6123500 -0.6103543 -0.4877811 -0.3903750 0.0238927 0.0601003 0.0843175 0.0925753 0.1093894 0.1786918 0.1840389 0.2265730 0.2558935 0.2593701 0.2814355 0.3154517 0.3533157 0.4637033 0.5170126 0.5426717 0.6819454 0.7137335 0.7297666 0.8105029 0.8273276 0.8874094 0.9057545 0.9739078 0.9949263 1.0256912 1.0688021 1.1160432 1.1805998 1.2001939 1.2286308 1.3352206 1.3594879 1.3888791 1.4315399 1.4413154 1.4956849 1.5684197 1.6545353 1.6702570 1.6865896 1.7092868 1.7663101 1.7913994 1.8284609 1.8829261 1.9471355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.33000000000004 walltime hamilt nach barrier 0.224819898605347 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.59 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.19048 0.38095 345 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400465 -3.6379858 -3.6357035 -3.6336675 -3.6274103 -3.6269618 -2.1733139 -2.1732471 -2.1730423 -2.1730175 -2.1729031 -2.1728849 -2.1724346 -2.1724186 -2.1717104 -2.1716504 -1.8261035 -0.6291690 -0.6145188 -0.6140004 -0.4196895 -0.3858239 0.0251754 0.0558989 0.1082474 0.1238970 0.1254738 0.1523868 0.1588383 0.1840818 0.2181080 0.2207084 0.2372188 0.2394127 0.3760356 0.3863071 0.4316760 0.4489298 0.7224624 0.7667634 0.7919331 0.8126541 0.8860568 0.9176437 0.9371997 1.0032578 1.0163659 1.0519675 1.0868002 1.1268715 1.1943810 1.2200500 1.2605440 1.2955419 1.3944640 1.4355309 1.5073649 1.5242744 1.5825779 1.6137894 1.6500842 1.7262846 1.7476920 1.7869686 1.8099703 1.8556512 1.8712078 1.9027339 1.9592245 1.9967665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.39999999999998 walltime hamilt nach barrier 0.229669094085693 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.23810 0.38095 346 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401603 -3.6390449 -3.6346765 -3.6335770 -3.6273041 -3.6270620 -2.1732853 -2.1732478 -2.1730762 -2.1730631 -2.1728988 -2.1728873 -2.1724521 -2.1724355 -2.1717062 -2.1716453 -1.8257876 -0.6298385 -0.6170016 -0.6129083 -0.4042706 -0.3850415 0.0187473 0.0368520 0.1234874 0.1356974 0.1415042 0.1508317 0.1654532 0.1721015 0.2101176 0.2189425 0.2298915 0.2390779 0.3561746 0.3732426 0.4099498 0.4229072 0.7230833 0.7530488 0.7580479 0.7994110 0.9060507 0.9173709 0.9647139 1.0322244 1.0509045 1.0547806 1.1002181 1.1236151 1.2103380 1.2546289 1.2968188 1.3341318 1.3788751 1.4765583 1.5162619 1.5421571 1.5836728 1.6215171 1.6587420 1.6725942 1.7499167 1.7856697 1.8106237 1.8596202 1.8801894 1.9166269 1.9821404 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.29999999999995 walltime hamilt nach barrier 0.222901105880737 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.57 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.44 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.64 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.28571 0.38095 347 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402551 -3.6399364 -3.6338152 -3.6335013 -3.6272156 -3.6271457 -2.1732497 -2.1732305 -2.1730913 -2.1730789 -2.1728912 -2.1728846 -2.1724533 -2.1724420 -2.1716986 -2.1716445 -1.8255249 -0.6295830 -0.6196116 -0.6121460 -0.3911427 -0.3843454 0.0152933 0.0213385 0.1374378 0.1448747 0.1478508 0.1562019 0.1688460 0.1699817 0.2017750 0.2136202 0.2324134 0.2406633 0.3353562 0.3547025 0.3899908 0.4007638 0.7153337 0.7336299 0.7610706 0.7908046 0.9022219 0.9130249 0.9657494 1.0300901 1.0982574 1.1104764 1.1153385 1.1192580 1.2427137 1.2605508 1.3060995 1.3543147 1.4385775 1.4928113 1.5360416 1.5748653 1.5819224 1.6016314 1.6164180 1.6624673 1.7255954 1.8049761 1.8518802 1.8660870 1.8756552 1.9332135 1.9772102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.50000000000000 walltime hamilt nach barrier 0.221486806869507 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.25 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.45 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.33333 0.38095 348 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405803 -3.6403235 -3.6334466 -3.6331950 -3.6272070 -3.6271517 -2.1732149 -2.1732032 -2.1731044 -2.1730967 -2.1728963 -2.1728833 -2.1724486 -2.1724216 -2.1716959 -2.1716374 -1.8253370 -0.6285338 -0.6221947 -0.6116857 -0.3850608 -0.3803561 0.0105688 0.0143719 0.1453329 0.1481902 0.1502341 0.1565830 0.1746124 0.1806290 0.1924067 0.2135547 0.2367764 0.2432887 0.3183113 0.3344485 0.3714884 0.3861340 0.7093693 0.7230528 0.7686347 0.7893055 0.8908351 0.9070034 0.9488462 1.0423331 1.1037369 1.1209489 1.1508615 1.1786739 1.2398985 1.2824681 1.3165779 1.3781203 1.4549367 1.5094778 1.5267993 1.5611007 1.5982880 1.6114300 1.6410683 1.6596654 1.7220718 1.8152329 1.8492043 1.8650430 1.8850672 1.9173779 1.9557471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.56999999999994 walltime hamilt nach barrier 0.236846923828125 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.57 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.44 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.59 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.38095 0.38095 349 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409173 -3.6403592 -3.6334183 -3.6328728 -3.6272389 -3.6271172 -2.1732031 -2.1731835 -2.1731288 -2.1731185 -2.1728930 -2.1728896 -2.1724688 -2.1724549 -2.1717081 -2.1716307 -1.8252392 -0.6269030 -0.6245764 -0.6114738 -0.3846783 -0.3754383 0.0051565 0.0144674 0.1451430 0.1480823 0.1507930 0.1664923 0.1763080 0.1828709 0.1862268 0.2240730 0.2380940 0.2426770 0.3045804 0.3284662 0.3539178 0.3807915 0.7064508 0.7232214 0.7640516 0.7942615 0.8892037 0.9082807 0.9246693 1.0565819 1.0947034 1.1251910 1.1838169 1.2229460 1.2287589 1.3034107 1.3259178 1.4013696 1.4202692 1.4896506 1.5235975 1.5591456 1.6166688 1.6477738 1.6667057 1.6934645 1.7296273 1.7710640 1.8289306 1.8615829 1.8793028 1.9293965 1.9450096 1.9855373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.63000000000000 walltime hamilt nach barrier 0.243864059448242 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.78 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 795.28 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.09 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.80952 0.38095 350 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6396391 -3.6395942 -3.6340340 -3.6339903 -3.6278148 -3.6265837 -2.1734765 -2.1733406 -2.1729784 -2.1729438 -2.1729350 -2.1728844 -2.1723430 -2.1723342 -2.1717592 -2.1716815 -1.8273269 -0.6202543 -0.6181945 -0.6093382 -0.4745866 -0.3899159 0.0363682 0.0650332 0.0822354 0.0903927 0.1214001 0.1612140 0.1732791 0.2219539 0.2475309 0.2604655 0.2615647 0.2700273 0.3916554 0.4362514 0.4807506 0.5509568 0.6947058 0.7238001 0.7618394 0.8239916 0.8992308 0.9075916 0.9157001 0.9727824 0.9820577 0.9895095 1.0479013 1.0859393 1.1385778 1.1880104 1.2228576 1.3506403 1.3619325 1.4194139 1.4528670 1.4536673 1.5451169 1.5659033 1.6284481 1.6815765 1.6904221 1.7272768 1.8213814 1.8261752 1.8553416 1.8788284 1.9130217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.67999999999995 walltime hamilt nach barrier 0.245713949203491 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.43 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.47 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.85714 0.38095 351 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401022 -3.6395634 -3.6340548 -3.6335270 -3.6278652 -3.6265377 -2.1734464 -2.1733581 -2.1729699 -2.1729400 -2.1729169 -2.1728894 -2.1723798 -2.1723455 -2.1717724 -2.1716842 -1.8274811 -0.6211431 -0.6149524 -0.6101361 -0.4811177 -0.3905212 0.0303881 0.0626594 0.0818018 0.0927296 0.1147831 0.1700772 0.1797723 0.2248820 0.2521756 0.2617757 0.2691323 0.2939537 0.3688861 0.4500884 0.4941570 0.5420167 0.6954772 0.7255212 0.7536752 0.8123644 0.8656269 0.8879726 0.9071363 0.9769780 0.9818267 1.0114574 1.0563848 1.0984553 1.1639268 1.2003100 1.2206080 1.3427636 1.3599368 1.4088016 1.4558738 1.4586817 1.5217062 1.5555084 1.6346856 1.6643740 1.6848940 1.7050535 1.7827541 1.8014401 1.8305660 1.9027652 1.9414010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.69999999999993 walltime hamilt nach barrier 0.245853900909424 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.30 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.51 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.90476 0.38095 352 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402686 -3.6395450 -3.6340698 -3.6333600 -3.6278824 -3.6265219 -2.1734507 -2.1733321 -2.1729754 -2.1729347 -2.1729150 -2.1728873 -2.1723898 -2.1723541 -2.1717832 -2.1716905 -1.8275342 -0.6214795 -0.6127135 -0.6114797 -0.4833583 -0.3907334 0.0282108 0.0615374 0.0810479 0.0955806 0.1116287 0.1722249 0.1825034 0.2261127 0.2538319 0.2618650 0.2713256 0.3136183 0.3499048 0.4552266 0.5106475 0.5240579 0.7094684 0.7249629 0.7402993 0.8242939 0.8345371 0.8812361 0.9073612 0.9775822 0.9795038 1.0201014 1.0724678 1.0940143 1.1645487 1.1956970 1.2511132 1.3232646 1.3834178 1.3837415 1.4622873 1.4669616 1.4900903 1.5723264 1.6330844 1.6492884 1.6817532 1.7011646 1.7796632 1.7805421 1.8186885 1.9033892 1.9850483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.64999999999998 walltime hamilt nach barrier 0.242455959320068 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.65 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.19048 0.42857 353 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6397497 -3.6384948 -3.6352075 -3.6339673 -3.6273224 -3.6270483 -2.1733059 -2.1732605 -2.1730669 -2.1730379 -2.1729152 -2.1728940 -2.1724467 -2.1724419 -2.1717180 -2.1716588 -1.8259845 -0.6308841 -0.6142116 -0.6134485 -0.4099069 -0.3892019 0.0245365 0.0431087 0.1181213 0.1282194 0.1337281 0.1456673 0.1643258 0.1756887 0.2151431 0.2185106 0.2311690 0.2363485 0.3735405 0.3939046 0.4233225 0.4413710 0.7182520 0.7623586 0.7803897 0.8117623 0.8961724 0.9267733 0.9518960 0.9976088 1.0210419 1.0399711 1.0858214 1.1237076 1.1843492 1.2405228 1.2977360 1.3230973 1.3933819 1.4632505 1.5047460 1.5239821 1.5737653 1.6016668 1.6284185 1.6708229 1.7627517 1.7798997 1.8040237 1.8724072 1.8905248 1.9166683 1.9803852 1.9972558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.36999999999989 walltime hamilt nach barrier 0.190675020217896 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 788.99 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.02 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.23810 0.42857 354 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398546 -3.6394798 -3.6342509 -3.6338817 -3.6272228 -3.6271419 -2.1732742 -2.1732579 -2.1730708 -2.1730662 -2.1728996 -2.1728852 -2.1724540 -2.1724386 -2.1717067 -2.1716451 -1.8257259 -0.6306932 -0.6168145 -0.6126556 -0.3962845 -0.3896299 0.0210210 0.0280447 0.1312814 0.1388978 0.1440819 0.1485563 0.1655946 0.1673519 0.2086068 0.2178039 0.2296369 0.2372460 0.3545310 0.3745020 0.4067016 0.4162056 0.7278470 0.7430224 0.7552926 0.8002713 0.9161846 0.9220956 0.9684544 1.0119297 1.0476341 1.0646480 1.1030809 1.1132369 1.2124901 1.2773206 1.3005211 1.3350482 1.4384068 1.4934873 1.5275979 1.5486920 1.5585178 1.5849155 1.6079098 1.6573290 1.7364241 1.7841250 1.8300014 1.8714606 1.8970311 1.9407601 1.9799054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 688 2 allocate phsc 0.0 MB dimensions 688 cputime hamilt nach barrier 1.56999999999994 walltime hamilt nach barrier 0.231897830963135 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.26 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.28571 0.42857 355 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402554 -3.6399360 -3.6338144 -3.6335009 -3.6272156 -3.6271454 -2.1732470 -2.1732291 -2.1730760 -2.1730742 -2.1728857 -2.1728806 -2.1724472 -2.1724215 -2.1716947 -2.1716395 -1.8255248 -0.6295735 -0.6196100 -0.6121592 -0.3905046 -0.3850305 0.0163089 0.0206762 0.1388876 0.1441614 0.1480656 0.1543634 0.1671034 0.1715985 0.2009129 0.2149720 0.2340181 0.2405261 0.3360872 0.3529228 0.3872474 0.4019776 0.7214440 0.7274193 0.7638660 0.7916715 0.9054853 0.9164821 0.9608092 1.0205089 1.0958157 1.1083093 1.1152170 1.1209870 1.2464232 1.2663519 1.3142464 1.3531474 1.4458440 1.4986493 1.5315790 1.5688516 1.5777179 1.5791666 1.6212673 1.6657577 1.7237731 1.8053989 1.8467690 1.8636802 1.8927840 1.9121072 1.9691512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.63000000000011 walltime hamilt nach barrier 0.237677097320557 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.82 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.20 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.33333 0.42857 356 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407515 -3.6399879 -3.6337718 -3.6330242 -3.6272623 -3.6270973 -2.1732297 -2.1731933 -2.1731078 -2.1730991 -2.1728912 -2.1728903 -2.1724575 -2.1724352 -2.1717110 -2.1716427 -1.8253976 -0.6277347 -0.6224201 -0.6119007 -0.3909242 -0.3779962 0.0093985 0.0213870 0.1384964 0.1457960 0.1493967 0.1611960 0.1714271 0.1798828 0.1926042 0.2187499 0.2350393 0.2422247 0.3215791 0.3420301 0.3669620 0.3948957 0.7173830 0.7193622 0.7683353 0.7928161 0.8976557 0.9116356 0.9385087 1.0391291 1.0940487 1.1104329 1.1630177 1.1802746 1.2408461 1.2761691 1.3128742 1.3713856 1.4010708 1.4905075 1.5345310 1.5587567 1.6079704 1.6186811 1.6712484 1.6873743 1.7365817 1.7784373 1.8280468 1.8522611 1.8883402 1.9194353 1.9420642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.62000000000012 walltime hamilt nach barrier 0.237257957458496 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.38095 0.42857 357 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409209 -3.6400064 -3.6337574 -3.6328603 -3.6272797 -3.6270809 -2.1732121 -2.1731831 -2.1731267 -2.1731112 -2.1729083 -2.1728818 -2.1724533 -2.1724412 -2.1717109 -2.1716724 -1.8253540 -0.6259124 -0.6245587 -0.6118228 -0.3911071 -0.3755447 0.0070462 0.0219340 0.1377506 0.1455671 0.1495657 0.1656215 0.1746942 0.1818689 0.1880838 0.2239616 0.2343668 0.2408456 0.3145743 0.3481857 0.3509145 0.3926583 0.7148738 0.7200261 0.7644572 0.7972440 0.9011641 0.9140555 0.9183373 1.0514066 1.0851221 1.1121207 1.1978614 1.2160642 1.2178391 1.2910096 1.2956513 1.3652285 1.3970212 1.4744362 1.5348432 1.5634827 1.6248301 1.6585645 1.6694734 1.6970701 1.7453608 1.7649360 1.8195822 1.8598657 1.8615688 1.9142417 1.9629856 1.9790083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.63000000000011 walltime hamilt nach barrier 0.246973991394043 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1946.68 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 741.59 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.68 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.76190 0.42857 358 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6393371 -3.6392724 -3.6343654 -3.6343000 -3.6277441 -3.6266512 -2.1734490 -2.1733208 -2.1730039 -2.1729598 -2.1729529 -2.1728876 -2.1724034 -2.1723701 -2.1717727 -2.1716842 -1.8271177 -0.6219562 -0.6188935 -0.6090329 -0.4647323 -0.3899524 0.0437812 0.0644719 0.0847982 0.0922338 0.1293712 0.1452533 0.1660372 0.2180678 0.2410482 0.2494333 0.2508569 0.2634927 0.4097522 0.4198569 0.4697037 0.5480818 0.7106023 0.7207758 0.7520102 0.8503992 0.9031620 0.9225835 0.9517899 0.9549587 0.9759960 1.0018853 1.0528536 1.0692999 1.1133877 1.1969498 1.2253883 1.3305228 1.3489111 1.4146695 1.4592538 1.4625380 1.5640965 1.5810121 1.6167399 1.6797910 1.7364076 1.7620383 1.8162222 1.8542964 1.8801731 1.8858469 1.9308413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.26999999999998 walltime hamilt nach barrier 0.167264938354492 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.36 Mflops Seclr4(Backtransform (CPU)) : 0.010 854.94 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.80952 0.42857 359 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399357 -3.6392360 -3.6343892 -3.6337014 -3.6278076 -3.6265905 -2.1734728 -2.1733483 -2.1729793 -2.1729531 -2.1729353 -2.1728820 -2.1724145 -2.1723656 -2.1717724 -2.1716931 -1.8272956 -0.6202669 -0.6180966 -0.6098503 -0.4727490 -0.3904088 0.0379372 0.0640416 0.0815607 0.0933076 0.1216157 0.1575990 0.1738884 0.2218920 0.2470588 0.2561352 0.2635508 0.2740188 0.3857427 0.4341278 0.4777338 0.5407253 0.7090230 0.7272625 0.7644261 0.8209011 0.8937296 0.9086470 0.9213745 0.9588372 0.9890842 0.9982773 1.0500216 1.0820652 1.1492499 1.1985511 1.2143028 1.3323658 1.3620409 1.4207675 1.4563558 1.4713335 1.5497287 1.5573707 1.6305445 1.6552152 1.7048419 1.7178663 1.7901636 1.8268588 1.8486360 1.9240778 1.9357073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.59999999999991 walltime hamilt nach barrier 0.241749048233032 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 685.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.83 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.85714 0.42857 360 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402657 -3.6392011 -3.6344173 -3.6333717 -3.6278411 -3.6265593 -2.1734534 -2.1733157 -2.1729634 -2.1729388 -2.1729210 -2.1728825 -2.1723970 -2.1723619 -2.1717696 -2.1716923 -1.8273892 -0.6208282 -0.6148758 -0.6115850 -0.4769236 -0.3906795 0.0342084 0.0629066 0.0796079 0.0974496 0.1160839 0.1625141 0.1789838 0.2247137 0.2503775 0.2603368 0.2643375 0.2972840 0.3582992 0.4450662 0.4892522 0.5206459 0.7258613 0.7377970 0.7612021 0.8164943 0.8631968 0.8871802 0.9103434 0.9619083 0.9885161 1.0158385 1.0610534 1.0789852 1.1554557 1.1917968 1.2546634 1.3134129 1.3792049 1.4116816 1.4715244 1.4852306 1.5094786 1.5759329 1.6084946 1.6567566 1.6746767 1.6974266 1.7719315 1.7843481 1.8413706 1.9342661 1.9963796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.2 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 0.360000000000127 walltime hamilt nach barrier 0.159773111343384 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 2228.37 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.19048 0.47619 361 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393868 -3.6389649 -3.6347455 -3.6343293 -3.6272307 -3.6271382 -2.1732923 -2.1732703 -2.1730652 -2.1730508 -2.1729096 -2.1728904 -2.1724528 -2.1724424 -2.1717163 -2.1716465 -1.8259222 -0.6317759 -0.6140506 -0.6131552 -0.4013316 -0.3943595 0.0264859 0.0339684 0.1252083 0.1324781 0.1386838 0.1394627 0.1670887 0.1700009 0.2139822 0.2190788 0.2262684 0.2341464 0.3737738 0.3958635 0.4237302 0.4330430 0.7178131 0.7586088 0.7743490 0.8112642 0.8996052 0.9379504 0.9622422 0.9939268 1.0097520 1.0391175 1.0953864 1.1117085 1.1784679 1.2625950 1.3006258 1.3193764 1.4478153 1.4919097 1.5205972 1.5243713 1.5480897 1.5683820 1.5999275 1.6377686 1.7600186 1.7675394 1.8068993 1.8755392 1.9252388 1.9465822 1.9734158 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.60999999999990 walltime hamilt nach barrier 0.235776901245117 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.44 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.64 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.23810 0.47619 362 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398538 -3.6394794 -3.6342513 -3.6338820 -3.6272227 -3.6271417 -2.1732713 -2.1732513 -2.1730754 -2.1730536 -2.1728875 -2.1728780 -2.1724529 -2.1724446 -2.1716952 -2.1716420 -1.8257259 -0.6306874 -0.6168135 -0.6126642 -0.3961217 -0.3898059 0.0218095 0.0273555 0.1318470 0.1387621 0.1440099 0.1478237 0.1656504 0.1673562 0.2082380 0.2180453 0.2304299 0.2372601 0.3551119 0.3738550 0.4050261 0.4169789 0.7251287 0.7456279 0.7562571 0.8001671 0.9161564 0.9278178 0.9679492 1.0036540 1.0474782 1.0670367 1.1032374 1.1098696 1.2141505 1.2848599 1.2989302 1.3338249 1.4440579 1.4949440 1.5233797 1.5484600 1.5579976 1.5731386 1.6100442 1.6578887 1.7346132 1.7856752 1.8284475 1.8771911 1.8982172 1.9312324 1.9742967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.54999999999995 walltime hamilt nach barrier 0.238147974014282 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.02 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.28571 0.47619 363 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404971 -3.6395463 -3.6341946 -3.6332614 -3.6272841 -3.6270778 -2.1732629 -2.1732276 -2.1730960 -2.1730782 -2.1728905 -2.1728846 -2.1724651 -2.1724352 -2.1717030 -2.1716289 -1.8255860 -0.6287399 -0.6198185 -0.6124030 -0.3975888 -0.3814018 0.0144155 0.0288500 0.1313707 0.1418255 0.1465011 0.1549231 0.1691601 0.1723930 0.2015666 0.2184547 0.2332916 0.2412329 0.3394473 0.3551032 0.3859227 0.4095212 0.7166964 0.7347755 0.7686014 0.7912046 0.9089639 0.9191831 0.9520445 1.0223622 1.0849760 1.0999179 1.1198312 1.1297536 1.2424145 1.2643674 1.3096400 1.3482968 1.3891027 1.4880076 1.5246573 1.5638062 1.5812366 1.6017657 1.6684028 1.6842574 1.7394253 1.7906851 1.8080219 1.8614986 1.8960043 1.9027988 1.9504041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 688 2 allocate phsc 0.0 MB dimensions 688 cputime hamilt nach barrier 1.33999999999992 walltime hamilt nach barrier 0.184923171997070 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.660 657.90 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.26 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.33333 0.47619 364 MATRIX SIZE 688 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408316 -3.6395811 -3.6341646 -3.6329371 -3.6273168 -3.6270440 -2.1732289 -2.1731914 -2.1730902 -2.1730738 -2.1728889 -2.1728802 -2.1724566 -2.1724410 -2.1716946 -2.1716403 -1.8255133 -0.6262849 -0.6227763 -0.6122967 -0.3984286 -0.3769705 0.0105125 0.0306201 0.1298787 0.1423644 0.1461635 0.1591186 0.1757491 0.1773611 0.1956938 0.2217747 0.2337531 0.2407046 0.3294139 0.3507235 0.3706986 0.4056363 0.7133260 0.7298421 0.7682746 0.7951481 0.9079501 0.9158529 0.9301118 1.0446881 1.0824425 1.0958668 1.1662867 1.1865557 1.2278210 1.2599533 1.2923376 1.3318292 1.3809155 1.4723012 1.5496084 1.5659118 1.6164070 1.6315770 1.6634177 1.6985333 1.7556760 1.7805552 1.8075778 1.8535277 1.8761582 1.9110495 1.9567692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.62000000000012 walltime hamilt nach barrier 0.241783857345581 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.30 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.71429 0.47619 365 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6389808 -3.6388936 -3.6347512 -3.6346657 -3.6276595 -3.6267303 -2.1733857 -2.1733133 -2.1730032 -2.1729547 -2.1729360 -2.1728785 -2.1724266 -2.1723978 -2.1717469 -2.1716843 -1.8269034 -0.6254190 -0.6177070 -0.6087195 -0.4540378 -0.3902578 0.0470322 0.0638296 0.0909712 0.0951484 0.1288496 0.1382519 0.1579401 0.2140279 0.2335525 0.2375822 0.2394593 0.2609095 0.4096046 0.4278429 0.4595080 0.5445518 0.7059365 0.7268851 0.7473324 0.8750089 0.8938608 0.9333164 0.9457798 0.9552118 0.9774063 1.0549267 1.0577243 1.0580428 1.0996040 1.2033743 1.2430723 1.2879213 1.3378146 1.3944480 1.4550694 1.4708627 1.5914990 1.6063778 1.6073240 1.6972922 1.7694605 1.8027512 1.8264936 1.8456245 1.8988768 1.9293624 1.9375325 1.9907212 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.64000000000010 walltime hamilt nach barrier 0.242794990539551 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.63 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.17 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.76190 0.47619 366 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396994 -3.6388549 -3.6347782 -3.6339446 -3.6277369 -3.6266566 -2.1734434 -2.1733056 -2.1729852 -2.1729502 -2.1729311 -2.1728786 -2.1723824 -2.1723704 -2.1717536 -2.1716726 -1.8270866 -0.6218295 -0.6188847 -0.6095269 -0.4631153 -0.3902126 0.0445717 0.0633157 0.0854132 0.0948325 0.1295694 0.1418589 0.1667432 0.2176478 0.2407098 0.2442870 0.2555966 0.2657608 0.4030762 0.4198186 0.4658081 0.5387472 0.7172920 0.7245002 0.7587109 0.8427610 0.8967591 0.9282547 0.9396474 0.9649447 0.9849751 1.0064262 1.0422859 1.0801651 1.1362387 1.1971937 1.2171370 1.3042234 1.3551334 1.4147311 1.4566245 1.4716971 1.5645538 1.5848608 1.6246198 1.6692231 1.7313727 1.7626120 1.7817129 1.8569759 1.8960720 1.9045065 1.9592877 1.9954303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.67000000000007 walltime hamilt nach barrier 0.245663881301880 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1946.68 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 741.59 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.68 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.80952 0.47619 367 MATRIX SIZE 705 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401861 -3.6388051 -3.6348214 -3.6334617 -3.6277862 -3.6266099 -2.1734723 -2.1733363 -2.1729787 -2.1729541 -2.1729397 -2.1728822 -2.1724218 -2.1723864 -2.1717768 -2.1716937 -1.8272045 -0.6199566 -0.6178876 -0.6113062 -0.4688580 -0.3902868 0.0406763 0.0628486 0.0817765 0.0987669 0.1224886 0.1494811 0.1738253 0.2216986 0.2455964 0.2496802 0.2653363 0.2780247 0.3719398 0.4324413 0.4712469 0.5192870 0.7341460 0.7395093 0.7794495 0.8125931 0.8796000 0.9137316 0.9313490 0.9456877 0.9973850 1.0098428 1.0380098 1.0822568 1.1531886 1.1888731 1.2414552 1.3011673 1.3763949 1.4292251 1.4648256 1.4906219 1.5391759 1.5786388 1.6131096 1.6450746 1.6950309 1.7163389 1.7626061 1.7934760 1.8908270 1.9614454 1.9839201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.54999999999995 walltime hamilt nach barrier 0.244874954223633 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.87 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.94 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 781.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.88 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.85714 0.47619 368 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6403532 -3.6387874 -3.6348358 -3.6332949 -3.6278034 -3.6265945 -2.1734391 -2.1733048 -2.1729696 -2.1729469 -2.1729412 -2.1728763 -2.1724037 -2.1723777 -2.1717605 -2.1716917 -1.8272452 -0.6201922 -0.6153706 -0.6131976 -0.4708234 -0.3903297 0.0390997 0.0624997 0.0805301 0.1015121 0.1191604 0.1518392 0.1762771 0.2235317 0.2473477 0.2521599 0.2659597 0.2909428 0.3538251 0.4392874 0.4752601 0.5065496 0.7475928 0.7529992 0.7720945 0.8159230 0.8617036 0.9043654 0.9169129 0.9497163 0.9976481 1.0152409 1.0471119 1.0763661 1.1516461 1.1847918 1.2802890 1.2813504 1.4013311 1.4213057 1.4722815 1.5056559 1.5108776 1.5827773 1.6075471 1.6398539 1.6846963 1.6898469 1.7576163 1.7685679 1.8885601 1.9591489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.47000000000003 walltime hamilt nach barrier 0.231252908706665 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.55 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.65 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.23810 0.52381 369 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401601 -3.6390449 -3.6346764 -3.6335769 -3.6273040 -3.6270613 -2.1732836 -2.1732404 -2.1730733 -2.1730617 -2.1728950 -2.1728819 -2.1724504 -2.1724372 -2.1716982 -2.1716352 -1.8257876 -0.6298219 -0.6169986 -0.6129352 -0.4040737 -0.3852781 0.0196291 0.0362568 0.1243109 0.1355871 0.1409256 0.1498607 0.1657714 0.1717867 0.2092574 0.2192013 0.2322050 0.2391767 0.3572881 0.3724575 0.4056739 0.4241817 0.7190557 0.7545514 0.7626226 0.7991051 0.9181199 0.9188633 0.9605301 1.0151162 1.0502643 1.0596826 1.0994608 1.1157541 1.2150416 1.2679420 1.2977621 1.3341227 1.3876947 1.4784365 1.5128006 1.5398978 1.5708777 1.6069848 1.6590909 1.6709402 1.7485237 1.7890261 1.8067450 1.8714111 1.8836725 1.9033991 1.9649298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.37999999999988 walltime hamilt nach barrier 0.225085973739624 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.25 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.85 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.45 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.28571 0.52381 370 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406541 -3.6390949 -3.6346317 -3.6330986 -3.6273514 -3.6270128 -2.1732673 -2.1732099 -2.1730704 -2.1730584 -2.1728875 -2.1728842 -2.1724511 -2.1724363 -2.1716879 -2.1716407 -1.8257027 -0.6271694 -0.6201934 -0.6128543 -0.4059794 -0.3794453 0.0150150 0.0397183 0.1218310 0.1376963 0.1398810 0.1562266 0.1679976 0.1783515 0.2048789 0.2211590 0.2348332 0.2408967 0.3462989 0.3558961 0.3927840 0.4188614 0.7134197 0.7444363 0.7731222 0.7924814 0.9055224 0.9180183 0.9510613 1.0356321 1.0709610 1.0901049 1.1190005 1.1391610 1.2316739 1.2513478 1.2843800 1.3080342 1.3741831 1.4718713 1.5351738 1.5700622 1.5907591 1.6136762 1.6711784 1.7163961 1.7510079 1.7780348 1.7895412 1.8706807 1.8866951 1.8967439 1.9477358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 688 2 allocate phsc 0.0 MB dimensions 688 cputime hamilt nach barrier 1.30999999999995 walltime hamilt nach barrier 0.221153020858765 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.23 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 804.10 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.35 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 0.52381 371 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6408222 -3.6391127 -3.6346163 -3.6329350 -3.6273686 -3.6269953 -2.1732560 -2.1732110 -2.1730666 -2.1730640 -2.1728878 -2.1728751 -2.1724629 -2.1724362 -2.1716972 -2.1716528 -1.8256738 -0.6249164 -0.6226167 -0.6128370 -0.4066610 -0.3774372 0.0134314 0.0413098 0.1206923 0.1385291 0.1389089 0.1580496 0.1692968 0.1830285 0.2026336 0.2224608 0.2357115 0.2396329 0.3419060 0.3519974 0.3870129 0.4170521 0.7119915 0.7414989 0.7706806 0.7966952 0.9043988 0.9114497 0.9470334 1.0567453 1.0715421 1.0769171 1.1435831 1.1957772 1.2039338 1.2264084 1.2786692 1.2938002 1.3763367 1.4729196 1.5700159 1.5719202 1.6093369 1.6269285 1.6458630 1.6802639 1.7599207 1.7992081 1.8028957 1.8687281 1.8741547 1.9147705 1.9569503 1.9998479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.31000000000017 walltime hamilt nach barrier 0.227380990982056 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.02 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 0.52381 372 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6385759 -3.6384692 -3.6351841 -3.6350784 -3.6275651 -3.6268201 -2.1733800 -2.1733238 -2.1730316 -2.1729725 -2.1729248 -2.1728771 -2.1724527 -2.1724086 -2.1717496 -2.1716888 -1.8267032 -0.6286063 -0.6165168 -0.6084267 -0.4429990 -0.3912437 0.0448956 0.0630120 0.0984671 0.0991238 0.1179965 0.1478901 0.1493657 0.2105382 0.2254516 0.2259148 0.2309682 0.2559715 0.4062453 0.4454425 0.4489756 0.5400440 0.6874626 0.7419208 0.7497813 0.8808608 0.8900436 0.9212076 0.9337481 0.9812617 0.9874473 1.0468879 1.0507623 1.1066278 1.1099653 1.2022603 1.2476172 1.2872184 1.3165389 1.3704898 1.4506454 1.4758922 1.5960088 1.6220552 1.6404821 1.7247975 1.7581925 1.8177791 1.8468385 1.8498175 1.8892072 1.8934857 1.9953119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.26999999999998 walltime hamilt nach barrier 0.224834918975830 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.65 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.71429 0.52381 373 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393995 -3.6384288 -3.6352132 -3.6342535 -3.6276537 -3.6267347 -2.1733960 -2.1732945 -2.1729965 -2.1729522 -2.1729324 -2.1728792 -2.1724013 -2.1723943 -2.1717425 -2.1716768 -1.8268727 -0.6252656 -0.6176851 -0.6091969 -0.4526726 -0.3902499 0.0466177 0.0635094 0.0920326 0.0974966 0.1260310 0.1384226 0.1587143 0.2127772 0.2333223 0.2339240 0.2435476 0.2627471 0.4106977 0.4203695 0.4556011 0.5359037 0.6990464 0.7382559 0.7582158 0.8582079 0.8968480 0.9210896 0.9522118 0.9706592 0.9850455 1.0289443 1.0570623 1.0904515 1.1241259 1.1963036 1.2387089 1.2655456 1.3395884 1.3947711 1.4509597 1.4725107 1.5867418 1.6116903 1.6259678 1.6933009 1.7551098 1.7880553 1.8159013 1.8799756 1.8948468 1.9172736 1.9711527 1.9957667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.64999999999986 walltime hamilt nach barrier 0.243340015411377 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.83 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.76190 0.52381 374 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400318 -3.6383645 -3.6352703 -3.6336261 -3.6277182 -3.6266741 -2.1734255 -2.1732973 -2.1729941 -2.1729646 -2.1729366 -2.1728876 -2.1724222 -2.1723875 -2.1717533 -2.1716808 -1.8269964 -0.6215193 -0.6185964 -0.6109488 -0.4595691 -0.3897600 0.0448357 0.0631648 0.0872899 0.1003742 0.1302649 0.1340359 0.1673878 0.2166895 0.2394984 0.2397640 0.2587298 0.2678514 0.3870157 0.4196476 0.4587695 0.5174524 0.7174839 0.7520727 0.7831673 0.8228944 0.8918391 0.9244439 0.9346761 0.9788131 0.9984223 1.0058767 1.0244784 1.0961080 1.1550539 1.1860801 1.2286862 1.2796459 1.3688203 1.4232996 1.4676651 1.4818151 1.5505458 1.6036355 1.6403877 1.6436931 1.7045606 1.7451652 1.7771644 1.8221025 1.9363152 1.9598663 1.9874049 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.21000000000004 walltime hamilt nach barrier 0.156631946563721 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.69 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.80952 0.52381 375 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403627 -3.6383307 -3.6353002 -3.6332968 -3.6277512 -3.6266414 -2.1734571 -2.1732985 -2.1729720 -2.1729639 -2.1729419 -2.1728768 -2.1724114 -2.1723905 -2.1717663 -2.1716646 -1.8270616 -0.6193584 -0.6176745 -0.6134365 -0.4631560 -0.3895781 0.0429543 0.0627218 0.0848309 0.1044565 0.1245598 0.1383766 0.1720510 0.2203175 0.2431261 0.2446407 0.2656065 0.2769931 0.3593351 0.4306271 0.4579554 0.5005786 0.7406193 0.7640878 0.7914777 0.8151341 0.8728971 0.9204361 0.9372769 0.9450141 1.0028700 1.0091319 1.0322278 1.0872613 1.1557414 1.1751045 1.2535763 1.2915681 1.4027392 1.4412173 1.4679749 1.5068281 1.5283618 1.5816931 1.6135119 1.6331351 1.6940654 1.7118501 1.7470214 1.7783543 1.9412393 1.9755710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.42999999999984 walltime hamilt nach barrier 0.234255075454712 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.58 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.23810 0.57143 376 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403897 -3.6385597 -3.6351483 -3.6333449 -3.6273836 -3.6269851 -2.1732971 -2.1732348 -2.1730700 -2.1730473 -2.1728956 -2.1728873 -2.1724570 -2.1724373 -2.1717032 -2.1716497 -1.8259055 -0.6281716 -0.6173454 -0.6134422 -0.4132154 -0.3825454 0.0200508 0.0483999 0.1143543 0.1310800 0.1327601 0.1545746 0.1618699 0.1803913 0.2126064 0.2211214 0.2363464 0.2406264 0.3623609 0.3681176 0.4136583 0.4323984 0.7175318 0.7610085 0.7749958 0.7985058 0.9023348 0.9169801 0.9550771 1.0311290 1.0501491 1.0568007 1.0983860 1.1154126 1.2161873 1.2482513 1.2677260 1.2957824 1.3809314 1.4594289 1.5172077 1.5430380 1.5823851 1.6256997 1.6645554 1.7226441 1.7456604 1.7781605 1.7991802 1.8631440 1.8750432 1.8987031 1.9502743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.26999999999998 walltime hamilt nach barrier 0.225084066390991 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.87 Mflops Seclr4(Backtransform (CPU)) : 0.010 826.04 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.28571 0.57143 377 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407238 -3.6385938 -3.6351177 -3.6330196 -3.6274166 -3.6269516 -2.1732925 -2.1732202 -2.1730565 -2.1730511 -2.1728998 -2.1728820 -2.1724519 -2.1724431 -2.1717036 -2.1716602 -1.8258647 -0.6251016 -0.6205892 -0.6134693 -0.4150270 -0.3790597 0.0176229 0.0524579 0.1115917 0.1304258 0.1338368 0.1582862 0.1615508 0.1868738 0.2117796 0.2232488 0.2386264 0.2396724 0.3540257 0.3573991 0.4061959 0.4286236 0.7149781 0.7550500 0.7764190 0.7979498 0.8964168 0.9049965 0.9672631 1.0491670 1.0581234 1.0791452 1.1083690 1.1461717 1.2069295 1.2179409 1.2599428 1.2715840 1.3800315 1.4789519 1.5455601 1.5842194 1.5927153 1.6126990 1.6522843 1.6915496 1.7399455 1.7938565 1.8015885 1.8686528 1.8909246 1.9137045 1.9372479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.32999999999993 walltime hamilt nach barrier 0.229221820831299 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.44 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 778.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.21 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.61905 0.57143 378 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6381308 -3.6380080 -3.6356512 -3.6355303 -3.6274619 -3.6269186 -2.1733647 -2.1733097 -2.1730057 -2.1729824 -2.1729108 -2.1728717 -2.1724519 -2.1724254 -2.1717329 -2.1716720 -1.8265349 -0.6312395 -0.6154779 -0.6081812 -0.4321149 -0.3934055 0.0414256 0.0569199 0.1041198 0.1060891 0.1166044 0.1406444 0.1581594 0.2076543 0.2143409 0.2174062 0.2250248 0.2493145 0.4084034 0.4378967 0.4620297 0.5340879 0.6734432 0.7532712 0.7569987 0.8681349 0.8884778 0.9154054 0.9266764 0.9951175 1.0107710 1.0302193 1.0554805 1.1193499 1.1299830 1.1822051 1.2682783 1.2918494 1.3195052 1.3715450 1.4497566 1.4802674 1.5830632 1.6454612 1.6731095 1.7383213 1.7449870 1.7619784 1.8052057 1.8357521 1.8901966 1.9592743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.26999999999998 walltime hamilt nach barrier 0.225280046463013 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.30 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.66667 0.57143 379 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6390427 -3.6379672 -3.6356846 -3.6346188 -3.6275604 -3.6268242 -2.1733793 -2.1733129 -2.1730246 -2.1729777 -2.1729405 -2.1728844 -2.1724348 -2.1724127 -2.1717358 -2.1716701 -1.8266728 -0.6284388 -0.6164796 -0.6088885 -0.4418867 -0.3909699 0.0441334 0.0625410 0.0994197 0.1014740 0.1162006 0.1479805 0.1501928 0.2078095 0.2251503 0.2255545 0.2334173 0.2574022 0.4077464 0.4363063 0.4463753 0.5318135 0.6802172 0.7521274 0.7616356 0.8602161 0.8973670 0.9079164 0.9499089 0.9893760 0.9912797 1.0250165 1.0875568 1.1001742 1.1305172 1.2006785 1.2312981 1.2728401 1.3250148 1.3694875 1.4463633 1.4745665 1.5994544 1.6193966 1.6598118 1.7246401 1.7389277 1.8282109 1.8427916 1.8596541 1.8779085 1.9051327 1.9884607 1.9983077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.54999999999995 walltime hamilt nach barrier 0.225315093994141 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.71 Mflops Seclr4(Backtransform (CPU)) : 0.010 840.43 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.71429 0.57143 380 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398051 -3.6378906 -3.6357546 -3.6338606 -3.6276373 -3.6267499 -2.1734009 -2.1732942 -2.1730117 -2.1729838 -2.1729364 -2.1728858 -2.1724267 -2.1724012 -2.1717472 -2.1716530 -1.8267833 -0.6248930 -0.6174084 -0.6105745 -0.4494801 -0.3894516 0.0441955 0.0654853 0.0944901 0.1027753 0.1194434 0.1390469 0.1599890 0.2100204 0.2308475 0.2328249 0.2472611 0.2640936 0.4020339 0.4108168 0.4489267 0.5147148 0.6953648 0.7649004 0.7872585 0.8300340 0.8930837 0.9174013 0.9517580 0.9897575 0.9938732 1.0110860 1.0521232 1.1112795 1.1541654 1.1882753 1.2278576 1.2590300 1.3526064 1.4076402 1.4552130 1.4798649 1.5711502 1.6163078 1.6539015 1.6780208 1.7251475 1.7526064 1.8305771 1.8529273 1.9278019 1.9469699 1.9998775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.67000000000007 walltime hamilt nach barrier 0.242522954940796 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 771.82 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.76190 0.57143 381 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402929 -3.6378409 -3.6357990 -3.6333782 -3.6276870 -3.6267014 -2.1734147 -2.1732768 -2.1729944 -2.1729845 -2.1729316 -2.1728817 -2.1724332 -2.1724141 -2.1717586 -2.1716637 -1.8268548 -0.6210867 -0.6180435 -0.6131148 -0.4542889 -0.3886658 0.0429810 0.0662658 0.0913259 0.1068356 0.1232552 0.1319026 0.1667021 0.2144817 0.2371986 0.2378648 0.2575472 0.2691723 0.3697652 0.4185620 0.4459985 0.4964587 0.7174122 0.7786796 0.8011939 0.8196613 0.8865631 0.9188143 0.9403770 0.9811390 0.9956079 1.0173322 1.0255110 1.1065338 1.1521295 1.1745050 1.2373685 1.2892515 1.3930027 1.4325382 1.4811072 1.4972670 1.5373474 1.6044209 1.6266136 1.6397918 1.6834062 1.7457622 1.7629509 1.8134739 1.9680202 1.9813006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.65999999999985 walltime hamilt nach barrier 0.239819049835205 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.94 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.80952 0.57143 382 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6404613 -3.6378239 -3.6358144 -3.6332115 -3.6277035 -3.6266853 -2.1734456 -2.1732428 -2.1729905 -2.1729796 -2.1729292 -2.1728750 -2.1724201 -2.1724021 -2.1717595 -2.1716537 -1.8268796 -0.6187724 -0.6178700 -0.6153789 -0.4559348 -0.3884287 0.0423457 0.0663068 0.0902527 0.1093607 0.1248615 0.1286280 0.1688464 0.2166796 0.2396564 0.2412901 0.2606587 0.2722876 0.3549861 0.4270499 0.4393331 0.4892087 0.7355431 0.7648095 0.8051588 0.8352185 0.8796846 0.9168519 0.9453156 0.9590607 0.9877869 1.0232441 1.0344429 1.0965871 1.1501681 1.1665972 1.2454793 1.3044677 1.4304058 1.4476574 1.4712321 1.5192343 1.5278546 1.5608970 1.6131596 1.6323062 1.6932085 1.7162774 1.7587478 1.7852332 1.9765400 1.9783481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.69000000000005 walltime hamilt nach barrier 0.244585037231445 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.12 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.43 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.23810 0.61905 383 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405381 -3.6380351 -3.6356576 -3.6331889 -3.6274593 -3.6269129 -2.1733149 -2.1732414 -2.1730499 -2.1730262 -2.1728982 -2.1728833 -2.1724527 -2.1724264 -2.1717071 -2.1716651 -1.8260690 -0.6258958 -0.6177917 -0.6141327 -0.4230033 -0.3813979 0.0225988 0.0628426 0.1035689 0.1223778 0.1276634 0.1548230 0.1591744 0.1900206 0.2192606 0.2242712 0.2408961 0.2413927 0.3615248 0.3725397 0.4249788 0.4407347 0.7226903 0.7681605 0.7857176 0.8024069 0.8867023 0.9033979 0.9601622 1.0228939 1.0592670 1.0620688 1.0953530 1.1113320 1.1999515 1.2198874 1.2374786 1.2585813 1.3925718 1.4685412 1.5216544 1.5517723 1.5933008 1.6258144 1.6631003 1.7012610 1.7163420 1.7922564 1.8109689 1.8467722 1.8805576 1.9251358 1.9346334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.59999999999991 walltime hamilt nach barrier 0.237417936325073 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.010 826.04 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.71429 0.28571 0.61905 384 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6407064 -3.6380520 -3.6356420 -3.6330231 -3.6274754 -3.6268962 -2.1733174 -2.1732334 -2.1730309 -2.1730269 -2.1729050 -2.1728637 -2.1724555 -2.1724114 -2.1717173 -2.1716577 -1.8260573 -0.6233716 -0.6203005 -0.6141867 -0.4241664 -0.3798806 0.0216648 0.0659683 0.1015240 0.1210659 0.1293077 0.1533172 0.1611818 0.1935279 0.2217532 0.2256614 0.2385449 0.2426369 0.3531040 0.3719102 0.4203532 0.4391407 0.7223577 0.7669446 0.7809364 0.8056443 0.8868295 0.8903643 0.9817725 1.0299683 1.0526423 1.0775518 1.1012210 1.1337510 1.1798482 1.1836339 1.2472007 1.2546372 1.3899211 1.4959999 1.5433719 1.5695978 1.5992831 1.6026607 1.6495724 1.6749118 1.7279604 1.7837038 1.8058529 1.8528963 1.8670320 1.9494451 1.9576369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.65000000000009 walltime hamilt nach barrier 0.241816043853760 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.87 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.57143 0.61905 385 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6376558 -3.6375206 -3.6361454 -3.6360116 -3.6273548 -3.6270242 -2.1733510 -2.1733254 -2.1730425 -2.1730102 -2.1729353 -2.1728728 -2.1724781 -2.1724605 -2.1717368 -2.1716760 -1.8264137 -0.6331238 -0.6147025 -0.6080040 -0.4218676 -0.3972291 0.0387121 0.0490345 0.1100674 0.1126177 0.1203396 0.1320849 0.1689013 0.2028177 0.2051325 0.2103784 0.2221610 0.2423086 0.4120369 0.4286207 0.4770885 0.5261783 0.6670796 0.7580971 0.7696858 0.8599439 0.8767293 0.9143809 0.9222238 1.0038657 1.0153151 1.0263667 1.0691291 1.1157747 1.1429539 1.1469399 1.2767124 1.2994107 1.3533827 1.4208366 1.4513321 1.4888727 1.5598252 1.6441170 1.6811457 1.6824816 1.7331635 1.7520173 1.7692835 1.8304706 1.9195553 1.9626811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.38000000000011 walltime hamilt nach barrier 0.192559003829956 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.30 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.61905 0.61905 386 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6386348 -3.6374795 -3.6361812 -3.6350328 -3.6274591 -3.6269214 -2.1733733 -2.1733147 -2.1730223 -2.1729990 -2.1729252 -2.1728818 -2.1724651 -2.1724428 -2.1717378 -2.1716700 -1.8265047 -0.6310664 -0.6154285 -0.6086300 -0.4312246 -0.3929067 0.0409544 0.0557186 0.1055651 0.1074846 0.1160665 0.1415363 0.1580444 0.2023229 0.2177164 0.2182367 0.2254812 0.2503750 0.4092990 0.4341054 0.4544961 0.5259138 0.6675271 0.7634537 0.7679855 0.8544044 0.8948836 0.8981705 0.9414918 0.9979808 1.0102296 1.0307919 1.0762926 1.1117003 1.1437500 1.1799093 1.2633298 1.2783080 1.3322892 1.3690044 1.4463691 1.4766436 1.5868225 1.6477570 1.6810336 1.7174537 1.7489602 1.7716749 1.8173946 1.8497941 1.8855109 1.9492056 1.9793215 1.9982939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.59000000000015 walltime hamilt nach barrier 0.238228082656860 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.08 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.66667 0.61905 387 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6395116 -3.6373934 -3.6362625 -3.6341622 -3.6275468 -3.6268345 -2.1733805 -2.1733053 -2.1730149 -2.1729956 -2.1729393 -2.1728830 -2.1724411 -2.1724157 -2.1717331 -2.1716418 -1.8265842 -0.6280173 -0.6162210 -0.6102236 -0.4390253 -0.3898454 0.0411700 0.0637966 0.1016947 0.1061573 0.1127119 0.1483896 0.1519837 0.2025773 0.2241930 0.2255344 0.2376694 0.2583311 0.4056744 0.4176200 0.4403493 0.5105402 0.6768825 0.7764025 0.7924285 0.8328844 0.8825295 0.9137787 0.9582592 0.9944042 0.9973924 1.0175972 1.0849150 1.1059361 1.1656368 1.2061402 1.2135180 1.2704420 1.3426819 1.3832761 1.4448793 1.4810687 1.5948861 1.6132652 1.6740468 1.7078666 1.7327711 1.7904893 1.8531650 1.8720932 1.8814551 1.9317384 1.9756762 1.9812642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.70000000000005 walltime hamilt nach barrier 0.243258953094482 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.62 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.71429 0.61905 388 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401463 -3.6373306 -3.6363219 -3.6335359 -3.6276107 -3.6267731 -2.1734055 -2.1732675 -2.1730211 -2.1730043 -2.1729295 -2.1728882 -2.1724398 -2.1724261 -2.1717344 -2.1716480 -1.8266431 -0.6243457 -0.6168967 -0.6127009 -0.4446103 -0.3879771 0.0401018 0.0701105 0.0984187 0.1093510 0.1108177 0.1404203 0.1605014 0.2063490 0.2294871 0.2317862 0.2479448 0.2649066 0.3816351 0.4079825 0.4373256 0.4921434 0.6945862 0.7931320 0.8029763 0.8264446 0.8815265 0.9222038 0.9480352 0.9793856 1.0117483 1.0308118 1.0393394 1.1121207 1.1514831 1.1951892 1.2326884 1.2815904 1.3753756 1.4182316 1.4722440 1.4894050 1.5563229 1.6135904 1.6573866 1.6697021 1.6823626 1.7572360 1.8046044 1.8579614 1.9503700 1.9567432 1.9933893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.62999999999988 walltime hamilt nach barrier 0.238168001174927 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5619.23 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.010 823.51 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.76190 0.61905 389 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404783 -3.6372966 -3.6363529 -3.6332078 -3.6276437 -3.6267406 -2.1734059 -2.1732447 -2.1730026 -2.1729924 -2.1729221 -2.1728811 -2.1724280 -2.1724072 -2.1717452 -2.1716362 -1.8266745 -0.6206889 -0.6172728 -0.6156939 -0.4475208 -0.3871143 0.0391326 0.0729429 0.0971400 0.1101004 0.1132896 0.1350369 0.1646899 0.2106605 0.2352608 0.2371426 0.2503194 0.2691075 0.3582862 0.4152557 0.4274295 0.4814692 0.7156278 0.7707465 0.8120255 0.8502098 0.8914123 0.9168735 0.9394708 0.9756674 0.9945469 1.0317132 1.0442110 1.1131757 1.1233530 1.1803111 1.2482845 1.3093698 1.4291034 1.4394948 1.4908415 1.5182372 1.5307062 1.5730371 1.6082747 1.6355773 1.6824551 1.7403076 1.7745266 1.8263625 1.9539171 1.9850267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.50000000000000 walltime hamilt nach barrier 0.237925052642822 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.18 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.71429 0.23810 0.66667 390 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406019 -3.6374838 -3.6361928 -3.6331117 -3.6275285 -3.6268472 -2.1733390 -2.1732324 -2.1730160 -2.1730015 -2.1729095 -2.1728672 -2.1724369 -2.1724102 -2.1717297 -2.1716738 -1.8262635 -0.6232990 -0.6181738 -0.6149373 -0.4328739 -0.3814688 0.0265705 0.0784550 0.0929803 0.1124470 0.1237631 0.1468621 0.1632354 0.1985802 0.2280925 0.2296588 0.2402327 0.2460939 0.3563113 0.3868460 0.4336581 0.4510227 0.7346204 0.7769136 0.7905300 0.8139750 0.8743560 0.8854592 0.9633048 1.0089189 1.0452134 1.0633931 1.0883658 1.1225329 1.1677071 1.1754927 1.2370634 1.2445562 1.4046360 1.4901331 1.5262113 1.5618886 1.5842545 1.6112653 1.6507791 1.6876673 1.6953647 1.7742781 1.8120948 1.8282966 1.8564693 1.9630309 1.9799407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.25000000000000 walltime hamilt nach barrier 0.161205053329468 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1722.36 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.69 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.52381 0.66667 391 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6371587 -3.6370176 -3.6366515 -3.6365111 -3.6272444 -3.6271344 -2.1733398 -2.1733205 -2.1730584 -2.1730139 -2.1729394 -2.1729028 -2.1724785 -2.1724668 -2.1717538 -2.1716805 -1.8263502 -0.6341213 -0.6142662 -0.6079108 -0.4127264 -0.4030137 0.0358703 0.0462150 0.1156413 0.1168720 0.1239590 0.1240137 0.1799933 0.1913653 0.2038287 0.2057274 0.2225176 0.2362985 0.4069083 0.4305393 0.4899186 0.5162837 0.6691621 0.7613217 0.7810135 0.8587490 0.8657507 0.9154669 0.9172210 0.9978515 1.0039188 1.0261203 1.0831428 1.1156829 1.1345354 1.1360025 1.2849133 1.2981246 1.4321983 1.4541602 1.4621479 1.5009285 1.5257413 1.5980870 1.6502585 1.6646441 1.7036959 1.7535348 1.7750940 1.8333690 1.9467070 1.9568640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.67000000000007 walltime hamilt nach barrier 0.240230083465576 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.57143 0.66667 392 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6381858 -3.6369770 -3.6366907 -3.6354859 -3.6273526 -3.6270246 -2.1733470 -2.1733200 -2.1730346 -2.1730125 -2.1729259 -2.1728897 -2.1724756 -2.1724582 -2.1717389 -2.1716612 -1.8263836 -0.6329499 -0.6146423 -0.6084431 -0.4211401 -0.3965760 0.0386119 0.0474650 0.1114081 0.1134544 0.1207732 0.1330623 0.1683009 0.1955853 0.2111739 0.2121413 0.2214978 0.2430450 0.4098953 0.4281525 0.4690837 0.5176868 0.6633055 0.7679443 0.7802529 0.8489595 0.8877794 0.8918217 0.9341258 1.0039838 1.0132778 1.0390570 1.0724997 1.1150593 1.1342156 1.1650615 1.2709211 1.3012406 1.3588832 1.4196470 1.4502090 1.4819337 1.5663415 1.6455656 1.6645394 1.6891049 1.7293064 1.7637312 1.7799191 1.8484110 1.9160317 1.9405779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.61000000000013 walltime hamilt nach barrier 0.239065885543823 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.93 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.86 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.61905 0.66667 393 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6391574 -3.6368829 -3.6367827 -3.6345221 -3.6274492 -3.6269285 -2.1733557 -2.1732956 -2.1730318 -2.1730066 -2.1729324 -2.1728810 -2.1724559 -2.1724337 -2.1717277 -2.1716431 -1.8264168 -0.6306110 -0.6151899 -0.6099286 -0.4286482 -0.3915022 0.0384552 0.0549394 0.1081564 0.1104821 0.1164153 0.1437411 0.1578778 0.1949907 0.2185476 0.2200909 0.2290704 0.2509736 0.4049860 0.4253548 0.4390749 0.5042526 0.6660694 0.7848120 0.7985693 0.8330413 0.8734482 0.9065256 0.9512989 0.9985263 1.0166713 1.0251527 1.0800610 1.1060658 1.1604397 1.2032685 1.2555153 1.2810608 1.3576179 1.3721898 1.4442021 1.4803478 1.5891111 1.6382478 1.6694108 1.7095025 1.7578759 1.7739915 1.8166595 1.8715673 1.8904451 1.9426399 1.9549018 1.9755831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.55999999999995 walltime hamilt nach barrier 0.240483045578003 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.30 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.66667 0.66667 394 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399241 -3.6368561 -3.6368084 -3.6337653 -3.6275257 -3.6268536 -2.1733783 -2.1732691 -2.1730272 -2.1730159 -2.1729314 -2.1728899 -2.1724423 -2.1724210 -2.1717279 -2.1716368 -1.8264452 -0.6273831 -0.6157632 -0.6122948 -0.4345297 -0.3880178 0.0367314 0.0658382 0.1028520 0.1112172 0.1127139 0.1494345 0.1536571 0.1971332 0.2229722 0.2254207 0.2406550 0.2587893 0.3916361 0.4037138 0.4296457 0.4866444 0.6779024 0.7991033 0.8065396 0.8343409 0.8706158 0.9160643 0.9558940 0.9911409 1.0077750 1.0390597 1.0630595 1.0925598 1.1903597 1.2131662 1.2344292 1.2845964 1.3641376 1.3999977 1.4516088 1.4908896 1.5785796 1.6088293 1.6691494 1.7000702 1.7250306 1.7697335 1.8248574 1.8799192 1.9024748 1.9419346 1.9662797 1.9932028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.40999999999985 walltime hamilt nach barrier 0.236814975738525 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.71429 0.66667 395 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404135 -3.6369032 -3.6367608 -3.6332838 -3.6275742 -3.6268059 -2.1733646 -2.1732342 -2.1730333 -2.1730067 -2.1729276 -2.1728697 -2.1724344 -2.1724125 -2.1717215 -2.1716343 -1.8264644 -0.6236984 -0.6162051 -0.6153309 -0.4382716 -0.3860404 0.0351168 0.0764658 0.0981340 0.1064960 0.1164929 0.1431116 0.1599081 0.2024198 0.2286755 0.2302237 0.2444834 0.2649652 0.3653425 0.4009497 0.4206401 0.4744079 0.6962831 0.7787321 0.8106120 0.8601650 0.8888107 0.9192552 0.9402392 0.9804192 1.0181032 1.0334026 1.0648209 1.0846073 1.1526132 1.2037532 1.2574192 1.3073220 1.4066989 1.4301424 1.4916680 1.5013268 1.5482306 1.5949504 1.6315348 1.6526554 1.6763469 1.7677060 1.7913717 1.8710993 1.9282932 1.9803907 1.9877760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.37999999999988 walltime hamilt nach barrier 0.228549957275391 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 657.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.12 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.76190 0.66667 396 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6405830 -3.6369196 -3.6367442 -3.6331193 -3.6275913 -3.6267897 -2.1733657 -2.1732251 -2.1730334 -2.1730112 -2.1729244 -2.1728941 -2.1724291 -2.1724064 -2.1717308 -2.1716248 -1.8264712 -0.6209905 -0.6178265 -0.6163420 -0.4395552 -0.3854071 0.0344765 0.0819464 0.0953716 0.1043240 0.1186206 0.1404085 0.1617885 0.2054149 0.2319440 0.2379776 0.2383689 0.2674765 0.3546083 0.4042614 0.4124701 0.4705910 0.7086713 0.7632651 0.8136264 0.8700242 0.9111384 0.9161120 0.9278684 0.9884902 0.9897814 1.0423807 1.0765627 1.0821273 1.1344333 1.1913768 1.2668086 1.3198470 1.4293567 1.4693830 1.5002142 1.5308889 1.5311326 1.5551302 1.5937063 1.6323821 1.6839334 1.7327147 1.7997654 1.8646669 1.9232725 1.9792536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.28999999999996 walltime hamilt nach barrier 0.224400043487549 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.94 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.76190 0.23810 0.71429 397 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6405822 -3.6369192 -3.6367436 -3.6331185 -3.6275905 -3.6267898 -2.1733593 -2.1732561 -2.1730061 -2.1729934 -2.1729172 -2.1728748 -2.1724531 -2.1723957 -2.1717565 -2.1716763 -1.8264716 -0.6212410 -0.6178126 -0.6157784 -0.4422852 -0.3823352 0.0312248 0.0830923 0.0944196 0.1030627 0.1193662 0.1397216 0.1667556 0.2053978 0.2319392 0.2383328 0.2419823 0.2508067 0.3542006 0.4038690 0.4397162 0.4629538 0.7498483 0.7878364 0.7935291 0.8265366 0.8640903 0.8751201 0.9456943 0.9982846 1.0133180 1.0582344 1.0713066 1.1356543 1.1489474 1.1569809 1.2380883 1.2393921 1.4202046 1.4911325 1.5352903 1.5663840 1.5728864 1.5845428 1.6385441 1.6694768 1.7018163 1.7545685 1.7817048 1.8252494 1.8513253 1.9886861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.61999999999989 walltime hamilt nach barrier 0.239146947860718 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.66 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.75 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.47619 0.71429 398 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6371572 -3.6370177 -3.6366512 -3.6365109 -3.6272442 -3.6271320 -2.1733449 -2.1733285 -2.1730245 -2.1729965 -2.1729279 -2.1728934 -2.1724659 -2.1724564 -2.1717546 -2.1716665 -1.8263502 -0.6341606 -0.6142044 -0.6079113 -0.4113610 -0.4044922 0.0335899 0.0502820 0.1133552 0.1164063 0.1244758 0.1248966 0.1800475 0.1913128 0.2045037 0.2055026 0.2247864 0.2327578 0.3969591 0.4398404 0.4955865 0.5091546 0.6790801 0.7625947 0.7879410 0.8610935 0.8654118 0.9076962 0.9232809 0.9779768 0.9966993 1.0101543 1.0734154 1.1125003 1.1295753 1.1591077 1.3067441 1.3137864 1.4201728 1.4575560 1.4829277 1.5173885 1.5302290 1.5853894 1.6336273 1.6358646 1.6938725 1.7469714 1.7884337 1.8339924 1.9527141 1.9824054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.67999999999984 walltime hamilt nach barrier 0.244877099990845 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 747.16 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.08 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.52381 0.71429 399 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6377049 -3.6372029 -3.6364697 -3.6359686 -3.6272436 -3.6271336 -2.1733429 -2.1733278 -2.1730618 -2.1730169 -2.1729396 -2.1729013 -2.1724773 -2.1724747 -2.1717524 -2.1716763 -1.8263203 -0.6339519 -0.6141969 -0.6083457 -0.4120722 -0.4023033 0.0353705 0.0452392 0.1157285 0.1184287 0.1248439 0.1251511 0.1783406 0.1875644 0.2073927 0.2077988 0.2217305 0.2366634 0.4025198 0.4323244 0.4821338 0.5071315 0.6677633 0.7704241 0.7923108 0.8473009 0.8801324 0.8885979 0.9291941 0.9927304 1.0064320 1.0337955 1.0830699 1.1154214 1.1323035 1.1502576 1.2862509 1.3028676 1.4346042 1.4518772 1.4612177 1.5011350 1.5287948 1.5953449 1.6450477 1.6593921 1.7082180 1.7565364 1.7865121 1.8526169 1.9234023 1.9517503 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.59000000000015 walltime hamilt nach barrier 0.239915847778320 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.57143 0.71429 400 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6387502 -3.6373035 -3.6363708 -3.6349317 -3.6273461 -3.6270291 -2.1733379 -2.1732881 -2.1730433 -2.1730101 -2.1729200 -2.1728874 -2.1724606 -2.1724428 -2.1717199 -2.1716553 -1.8262962 -0.6324740 -0.6144195 -0.6097160 -0.4187890 -0.3949484 0.0370910 0.0450440 0.1141396 0.1159175 0.1228780 0.1356057 0.1668435 0.1876987 0.2132880 0.2183887 0.2213867 0.2433396 0.4021332 0.4248854 0.4507069 0.4954345 0.6642051 0.7891319 0.8054955 0.8337167 0.8668487 0.8991187 0.9431863 0.9962920 1.0148762 1.0463722 1.0687107 1.1132760 1.1418631 1.1988750 1.2702675 1.3125343 1.3712225 1.4232118 1.4530575 1.4784790 1.5745175 1.6305268 1.6554316 1.6794030 1.7332458 1.7807860 1.7917804 1.8623694 1.9051958 1.9416674 1.9962277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.8 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.71000000000004 walltime hamilt nach barrier 0.242253780364990 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.290 1167.62 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.08 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 1.0 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.61905 0.71429 401 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396319 -3.6373894 -3.6362872 -3.6340635 -3.6274330 -3.6269427 -2.1733469 -2.1732529 -2.1730493 -2.1730225 -2.1729330 -2.1728884 -2.1724549 -2.1724369 -2.1717203 -2.1716285 -1.8262789 -0.6299157 -0.6147831 -0.6119487 -0.4244795 -0.3893554 0.0343282 0.0539365 0.1093542 0.1167741 0.1190980 0.1463970 0.1580992 0.1882314 0.2187019 0.2196688 0.2339203 0.2511613 0.3929304 0.4095836 0.4251180 0.4792066 0.6696259 0.7976258 0.8081075 0.8446944 0.8625513 0.9102039 0.9547199 0.9972016 1.0152640 1.0411522 1.0591347 1.0960291 1.1896993 1.2418865 1.2569161 1.2976812 1.3730773 1.3903201 1.4448740 1.4882100 1.5794122 1.6245224 1.6613325 1.7165409 1.7593939 1.7666230 1.8031941 1.8623519 1.8990788 1.9389963 1.9526156 1.9912412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.38000000000011 walltime hamilt nach barrier 0.189971923828125 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.96 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.66667 0.71429 402 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402685 -3.6374521 -3.6362258 -3.6334395 -3.6274966 -3.6268801 -2.1733367 -2.1732391 -2.1730516 -2.1730315 -2.1729423 -2.1728813 -2.1724621 -2.1724473 -2.1717293 -2.1716508 -1.8262682 -0.6265999 -0.6151656 -0.6148764 -0.4285841 -0.3857177 0.0314885 0.0662291 0.1023006 0.1149001 0.1200206 0.1517134 0.1546496 0.1925493 0.2205965 0.2250246 0.2412685 0.2587474 0.3725998 0.3924990 0.4137365 0.4666247 0.6834131 0.7821122 0.8077431 0.8627400 0.8856894 0.9131975 0.9506343 0.9923506 1.0108377 1.0496092 1.0678450 1.0760612 1.1982630 1.2282664 1.2693985 1.3083141 1.3879808 1.4182455 1.4663326 1.5005558 1.5648223 1.5950696 1.6673617 1.6861703 1.6977706 1.7780884 1.8058846 1.8698674 1.9221772 1.9374440 1.9716189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.69000000000005 walltime hamilt nach barrier 0.243344068527222 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.50 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.71429 0.71429 403 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406027 -3.6374848 -3.6361944 -3.6331127 -3.6275296 -3.6268471 -2.1733484 -2.1732374 -2.1730564 -2.1730246 -2.1729441 -2.1728799 -2.1724475 -2.1724323 -2.1717180 -2.1716470 -1.8262632 -0.6231038 -0.6181597 -0.6153643 -0.4307324 -0.3839559 0.0298725 0.0780979 0.0940582 0.1121909 0.1230107 0.1478686 0.1584282 0.1984259 0.2250795 0.2281136 0.2396407 0.2638872 0.3563028 0.3876780 0.4039445 0.4607638 0.6990044 0.7645318 0.8060025 0.8762287 0.9076064 0.9212595 0.9331918 0.9910262 1.0055996 1.0480982 1.0574137 1.1061784 1.1636602 1.2116082 1.2851840 1.3236481 1.4136461 1.4685760 1.5034699 1.5094852 1.5532079 1.5765747 1.6028092 1.6410128 1.6832389 1.7464936 1.8127855 1.8914926 1.9211767 1.9680246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.61999999999989 walltime hamilt nach barrier 0.240984916687012 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.62 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.42857 0.76190 404 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6376543 -3.6375209 -3.6361452 -3.6360121 -3.6273553 -3.6270236 -2.1733615 -2.1733193 -2.1730230 -2.1729968 -2.1729386 -2.1729097 -2.1724726 -2.1724505 -2.1717564 -2.1716995 -1.8264138 -0.6332367 -0.6145140 -0.6080048 -0.4211073 -0.3982768 0.0341165 0.0589735 0.1061749 0.1096664 0.1224737 0.1326024 0.1689523 0.2027471 0.2066889 0.2103028 0.2261895 0.2341700 0.3889538 0.4505839 0.4836889 0.5156008 0.6949829 0.7618090 0.7871997 0.8648921 0.8795648 0.9015813 0.9317111 0.9507997 0.9931688 0.9939609 1.0489050 1.0838498 1.1544580 1.1934172 1.3142751 1.3520398 1.3573394 1.4538243 1.4613597 1.5032540 1.5676581 1.6011767 1.6171813 1.6695445 1.6914314 1.7566575 1.7897900 1.8314757 1.9665529 1.9669828 1.9960181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.66999999999985 walltime hamilt nach barrier 0.243635892868042 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.69 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.47619 0.76190 405 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6377040 -3.6372025 -3.6364686 -3.6359696 -3.6272436 -3.6271333 -2.1733531 -2.1733288 -2.1730377 -2.1730098 -2.1729372 -2.1728987 -2.1724758 -2.1724642 -2.1717549 -2.1716983 -1.8263203 -0.6339983 -0.6141249 -0.6083465 -0.4105170 -0.4039848 0.0326105 0.0499893 0.1134523 0.1175499 0.1245655 0.1271001 0.1783559 0.1877223 0.2072592 0.2082722 0.2243600 0.2324316 0.3930161 0.4413279 0.4886899 0.4989852 0.6798070 0.7716244 0.8003811 0.8499181 0.8781596 0.8869450 0.9276044 0.9698986 0.9893121 1.0284044 1.0737524 1.1171948 1.1330522 1.1621074 1.3045821 1.3257974 1.4172970 1.4542089 1.4975898 1.5188894 1.5296775 1.5761285 1.6198636 1.6392574 1.7029828 1.7494121 1.7902936 1.8562647 1.9286643 1.9735206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.50999999999999 walltime hamilt nach barrier 0.240434885025024 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.57 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.52381 0.76190 406 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6382985 -3.6378122 -3.6358676 -3.6353839 -3.6272398 -3.6271341 -2.1733235 -2.1732926 -2.1730419 -2.1730152 -2.1729078 -2.1728910 -2.1724629 -2.1724464 -2.1717330 -2.1716536 -1.8262331 -0.6334678 -0.6139800 -0.6096055 -0.4098726 -0.4005176 0.0341131 0.0423011 0.1172729 0.1220838 0.1277175 0.1278580 0.1746218 0.1810612 0.2115827 0.2143769 0.2200765 0.2366216 0.3945983 0.4298555 0.4634109 0.4843020 0.6707733 0.7905998 0.8129415 0.8352756 0.8614511 0.8956730 0.9368500 0.9778647 1.0008405 1.0631615 1.0760647 1.1112034 1.1395515 1.1803196 1.2873208 1.3194848 1.4368395 1.4551853 1.4642784 1.5018669 1.5422901 1.5774796 1.6408050 1.6553037 1.7095228 1.7723874 1.8028011 1.8649885 1.8965003 1.9550440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.22000000000003 walltime hamilt nach barrier 0.156306028366089 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.65 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.57143 0.76190 407 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6392755 -3.6379097 -3.6357765 -3.6344226 -3.6273355 -3.6270370 -2.1733176 -2.1732645 -2.1730495 -2.1730237 -2.1729259 -2.1728890 -2.1724473 -2.1724429 -2.1717107 -2.1716329 -1.8261590 -0.6317389 -0.6140525 -0.6116987 -0.4149035 -0.3925057 0.0337732 0.0421630 0.1166729 0.1218354 0.1266852 0.1390177 0.1653328 0.1805646 0.2158920 0.2169257 0.2271607 0.2432935 0.3890619 0.4150026 0.4300934 0.4696659 0.6699659 0.7963563 0.8031912 0.8537990 0.8586609 0.9100601 0.9498825 0.9754750 1.0321970 1.0418739 1.0642309 1.1036749 1.1726916 1.2370194 1.2815677 1.3275767 1.3846659 1.4318858 1.4540182 1.4821946 1.5702296 1.6206746 1.6558769 1.6714722 1.7408511 1.7866019 1.8007130 1.8410230 1.9068425 1.9569731 1.9782124 1.9982708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.65000000000009 walltime hamilt nach barrier 0.242277860641479 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.44 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.61905 0.76190 408 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400457 -3.6379860 -3.6357044 -3.6336682 -3.6274106 -3.6269613 -2.1733170 -2.1732373 -2.1730591 -2.1730290 -2.1729216 -2.1728824 -2.1724436 -2.1724373 -2.1717084 -2.1716248 -1.8261032 -0.6290430 -0.6145027 -0.6142366 -0.4188947 -0.3866968 0.0291219 0.0515348 0.1120365 0.1229953 0.1248155 0.1489486 0.1594962 0.1827308 0.2154840 0.2206039 0.2374927 0.2510302 0.3750474 0.3923927 0.4091591 0.4575693 0.6783507 0.7791996 0.8038355 0.8583983 0.8881771 0.9150579 0.9534613 0.9853246 1.0142159 1.0532826 1.0745730 1.0825950 1.2150693 1.2638230 1.2830196 1.3228780 1.3784121 1.4190496 1.4517134 1.4956491 1.5658001 1.6094850 1.6639349 1.7248347 1.7356791 1.7658418 1.7955094 1.8463469 1.9009521 1.9351136 1.9587334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.55999999999995 walltime hamilt nach barrier 0.240757942199707 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.66667 0.76190 409 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405374 -3.6380355 -3.6356586 -3.6331885 -3.6274595 -3.6269131 -2.1733139 -2.1732297 -2.1730734 -2.1730310 -2.1729297 -2.1728763 -2.1724525 -2.1724359 -2.1717254 -2.1716512 -1.8260687 -0.6257514 -0.6177682 -0.6144271 -0.4214498 -0.3832546 0.0259618 0.0619704 0.1058273 0.1204092 0.1271403 0.1547871 0.1561539 0.1891755 0.2154960 0.2242562 0.2402191 0.2581087 0.3595527 0.3761669 0.3956929 0.4505785 0.6924052 0.7658502 0.7987512 0.8674249 0.9002985 0.9271310 0.9444792 0.9848084 1.0152321 1.0464047 1.0683079 1.1207001 1.2051548 1.2413594 1.2980609 1.3305466 1.3938115 1.4568481 1.4785525 1.5053394 1.5668732 1.5843266 1.6491103 1.6730774 1.6907636 1.7591330 1.8224356 1.8649879 1.9214567 1.9430473 1.9854281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 707 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 707 128 allocate hpanel 0.7 MB dimensions 707 128 allocate spanelus 0.7 MB dimensions 707 128 allocate slen 0.7 MB dimensions 707 128 allocate x2 0.7 MB dimensions 707 128 allocate legendre 9.0 MB dimensions 707 13 128 allocate al,bl (row) 0.2 MB dimensions 707 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 707 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 707 2 allocate phsc 0.0 MB dimensions 707 cputime hamilt nach barrier 1.41000000000008 walltime hamilt nach barrier 0.238233089447021 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2944.94 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1859.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 759.99 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.41 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.71429 0.76190 410 MATRIX SIZE 707 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6407078 -3.6380526 -3.6356438 -3.6330247 -3.6274764 -3.6268978 -2.1733284 -2.1732448 -2.1730920 -2.1730558 -2.1729646 -2.1728950 -2.1724732 -2.1724677 -2.1717479 -2.1716639 -1.8260571 -0.6231767 -0.6203223 -0.6145027 -0.4223295 -0.3821239 0.0248641 0.0671490 0.1023576 0.1192008 0.1283627 0.1548113 0.1565788 0.1936915 0.2159413 0.2256362 0.2385650 0.2612451 0.3535681 0.3710199 0.3898630 0.4483575 0.7007336 0.7594952 0.7951533 0.8726375 0.9027032 0.9345136 0.9346872 0.9972957 1.0071698 1.0335683 1.0796967 1.1480059 1.1833964 1.2232731 1.3092359 1.3312394 1.4038780 1.4809864 1.5037819 1.5305682 1.5541552 1.5828361 1.6097229 1.6285118 1.6908261 1.7432189 1.8227793 1.8845805 1.9479526 1.9689519 1.9729800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.63999999999987 walltime hamilt nach barrier 0.243824005126953 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 665.65 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.83 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.38095 0.80952 411 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6381304 -3.6380086 -3.6356523 -3.6355325 -3.6274625 -3.6269182 -2.1733843 -2.1733310 -2.1730023 -2.1729938 -2.1729520 -2.1729068 -2.1724784 -2.1724435 -2.1717584 -2.1716982 -1.8265353 -0.6314099 -0.6151498 -0.6081833 -0.4323723 -0.3934815 0.0372979 0.0698759 0.0962133 0.1038032 0.1190066 0.1411132 0.1582144 0.2103229 0.2142569 0.2173626 0.2279403 0.2391306 0.3853760 0.4615211 0.4666947 0.5239934 0.7127774 0.7596221 0.7804881 0.8716660 0.8992721 0.8999123 0.9249210 0.9412939 0.9822994 0.9949458 1.0229741 1.0579171 1.1604286 1.2260550 1.2843653 1.3497580 1.3910884 1.4018730 1.4666235 1.5134446 1.5579392 1.5642760 1.6378431 1.6919868 1.7530729 1.7720677 1.7883911 1.8334821 1.9287315 1.9291808 1.9808870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.50000000000000 walltime hamilt nach barrier 0.212517976760864 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.42857 0.80952 412 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6381852 -3.6369759 -3.6366907 -3.6354869 -3.6273531 -3.6270248 -2.1733500 -2.1733133 -2.1730224 -2.1730045 -2.1729340 -2.1729111 -2.1724758 -2.1724516 -2.1717492 -2.1716935 -1.8263838 -0.6330835 -0.6144201 -0.6084447 -0.4203036 -0.3977308 0.0329018 0.0591356 0.1061256 0.1109728 0.1227776 0.1342348 0.1683391 0.1962859 0.2111117 0.2133320 0.2263682 0.2329100 0.3858899 0.4515875 0.4759318 0.5064543 0.6972866 0.7716528 0.7999331 0.8596154 0.8752691 0.8950078 0.9251012 0.9459274 0.9740287 1.0263653 1.0496392 1.0910734 1.1557531 1.1948645 1.3146601 1.3452757 1.3722895 1.4544983 1.4648143 1.5129210 1.5605230 1.5851809 1.6237894 1.6683424 1.7030219 1.7540733 1.7882720 1.8531299 1.9349675 1.9653392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.65000000000009 walltime hamilt nach barrier 0.239507913589478 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.66 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.75 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.47619 0.80952 413 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6382980 -3.6378131 -3.6358662 -3.6353848 -3.6272405 -3.6271337 -2.1733193 -2.1733084 -2.1730358 -2.1730167 -2.1729132 -2.1728895 -2.1724625 -2.1724511 -2.1717315 -2.1716806 -1.8262331 -0.6335177 -0.6139029 -0.6096073 -0.4084343 -0.4020656 0.0305635 0.0475962 0.1152140 0.1206519 0.1269440 0.1309413 0.1745056 0.1814838 0.2115240 0.2145293 0.2230247 0.2317898 0.3866378 0.4383224 0.4695180 0.4767215 0.6843178 0.7910825 0.8225027 0.8314884 0.8597297 0.8978239 0.9310763 0.9519085 0.9853629 1.0681478 1.0738803 1.1176973 1.1497306 1.1654518 1.3053785 1.3395034 1.4162559 1.4522825 1.5144078 1.5187982 1.5381141 1.5633125 1.6118963 1.6427411 1.7129824 1.7684319 1.7928404 1.8769739 1.8944322 1.9675505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.53999999999996 walltime hamilt nach barrier 0.238671064376831 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.57 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.52381 0.80952 414 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6388644 -3.6384053 -3.6352883 -3.6348335 -3.6272353 -3.6271361 -2.1733037 -2.1732803 -2.1730395 -2.1730279 -2.1729167 -2.1729028 -2.1724502 -2.1724460 -2.1717246 -2.1716371 -1.8260963 -0.6327124 -0.6136354 -0.6115690 -0.4062354 -0.3977934 0.0319564 0.0376503 0.1207712 0.1277035 0.1318639 0.1320407 0.1705797 0.1747199 0.2158442 0.2170579 0.2214089 0.2364029 0.3829184 0.4202569 0.4407975 0.4586446 0.6778394 0.7943231 0.7992504 0.8494874 0.8662168 0.9148058 0.9413518 0.9507208 1.0196196 1.0635968 1.0834030 1.1024494 1.1621829 1.2159919 1.2982052 1.3350704 1.4376910 1.4617373 1.4671844 1.5040470 1.5531490 1.5697847 1.6413504 1.6529116 1.7137628 1.7851562 1.8218059 1.8416887 1.8931497 1.9706874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.65000000000009 walltime hamilt nach barrier 0.242269992828369 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.01 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.57143 0.80952 415 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6397492 -3.6384953 -3.6352075 -3.6339673 -3.6273218 -3.6270482 -2.1732993 -2.1732503 -2.1730687 -2.1730410 -2.1729304 -2.1728862 -2.1724521 -2.1724443 -2.1717193 -2.1716299 -1.8259843 -0.6308083 -0.6142018 -0.6135740 -0.4096692 -0.3894668 0.0287608 0.0386946 0.1211869 0.1284478 0.1322738 0.1428662 0.1649079 0.1745998 0.2130534 0.2182428 0.2325991 0.2431586 0.3720324 0.3965803 0.4113661 0.4475682 0.6805703 0.7729381 0.7977534 0.8527517 0.8948579 0.9214704 0.9378108 0.9768141 1.0313353 1.0639865 1.0707053 1.0925334 1.2033494 1.2714592 1.3030440 1.3431169 1.3939192 1.4439276 1.4580071 1.4904601 1.5627218 1.6139472 1.6527792 1.6786573 1.7470490 1.7826370 1.8033190 1.8276040 1.9027859 1.9407389 1.9846612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.70000000000005 walltime hamilt nach barrier 0.242422819137573 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.61905 0.80952 416 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403884 -3.6385603 -3.6351493 -3.6333458 -3.6273845 -3.6269848 -2.1733011 -2.1732249 -2.1730967 -2.1730466 -2.1729340 -2.1728813 -2.1724630 -2.1724518 -2.1717271 -2.1716351 -1.8259053 -0.6280719 -0.6173280 -0.6136245 -0.4121650 -0.3838230 0.0233695 0.0468320 0.1177875 0.1281432 0.1320942 0.1510020 0.1632024 0.1789706 0.2099252 0.2211601 0.2393350 0.2507208 0.3591301 0.3723121 0.3910557 0.4399099 0.6910908 0.7608267 0.7938845 0.8573052 0.8965378 0.9317687 0.9382893 0.9848530 1.0257491 1.0606423 1.0795356 1.1210222 1.2316432 1.2755647 1.3111509 1.3485498 1.3764776 1.4555474 1.4605355 1.5002621 1.5641106 1.6022644 1.6649916 1.7076482 1.7353949 1.7470252 1.8087407 1.8444033 1.8930600 1.9307635 1.9633251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.58999999999992 walltime hamilt nach barrier 0.242305040359497 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.63 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.66667 0.80952 417 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407242 -3.6385937 -3.6351185 -3.6330192 -3.6274172 -3.6269524 -2.1732790 -2.1732210 -2.1731024 -2.1730509 -2.1729384 -2.1728756 -2.1724505 -2.1724293 -2.1717188 -2.1716472 -1.8258645 -0.6249754 -0.6205829 -0.6136824 -0.4134764 -0.3810082 0.0205858 0.0533034 0.1142552 0.1265319 0.1329465 0.1543855 0.1630155 0.1866365 0.2069562 0.2232384 0.2394261 0.2566903 0.3535060 0.3572117 0.3779015 0.4359804 0.7015133 0.7580417 0.7869646 0.8594604 0.8919674 0.9321570 0.9396612 0.9901591 1.0234928 1.0475252 1.0998523 1.1726905 1.2145337 1.2488531 1.3197494 1.3431683 1.3873766 1.4695506 1.4956814 1.5177955 1.5861939 1.5969157 1.6259561 1.6607980 1.6931557 1.7528331 1.8319007 1.8710406 1.9062229 1.9374849 1.9985075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 710 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 710 2 allocate phsc 0.0 MB dimensions 710 cputime hamilt nach barrier 1.47000000000003 walltime hamilt nach barrier 0.233513116836548 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3976.79 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1883.74 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 795.36 Mflops Seclr4(Backtransform (CPU)) : 0.020 434.79 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 0.85714 418 MATRIX SIZE 710 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6385764 -3.6384707 -3.6351855 -3.6350809 -3.6275647 -3.6268221 -2.1734216 -2.1733484 -2.1730139 -2.1729886 -2.1729823 -2.1729116 -2.1724821 -2.1724358 -2.1717767 -2.1717111 -1.8267037 -0.6288062 -0.6160418 -0.6084297 -0.4443845 -0.3901066 0.0416491 0.0765893 0.0873487 0.0988985 0.1200256 0.1479549 0.1497555 0.2136911 0.2253856 0.2258254 0.2327917 0.2443080 0.3880190 0.4481974 0.4721362 0.5316344 0.7223667 0.7578778 0.7759719 0.8736071 0.8876851 0.9194969 0.9241241 0.9502956 0.9768158 0.9949632 1.0053378 1.0442448 1.1159296 1.2473436 1.2937852 1.3140306 1.4037051 1.4195027 1.4733236 1.5025047 1.5355630 1.5636511 1.6354393 1.6968515 1.7491234 1.7887054 1.8458017 1.8523936 1.8600951 1.9064470 1.9988220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.41000000000008 walltime hamilt nach barrier 0.230756044387817 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.62 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.38095 0.85714 419 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6386353 -3.6374792 -3.6361810 -3.6350335 -3.6274593 -3.6269215 -2.1733521 -2.1733150 -2.1730128 -2.1730029 -2.1729441 -2.1729078 -2.1724730 -2.1724307 -2.1717539 -2.1716861 -1.8265051 -0.6312674 -0.6150410 -0.6086328 -0.4315723 -0.3929238 0.0359260 0.0707382 0.0957975 0.1053589 0.1186642 0.1426728 0.1580859 0.2040781 0.2176809 0.2205292 0.2281491 0.2377812 0.3833186 0.4581434 0.4630411 0.5149666 0.7160399 0.7709010 0.7925558 0.8702138 0.8767865 0.9080505 0.9090532 0.9411367 0.9656029 1.0172018 1.0354736 1.0659954 1.1604255 1.2272810 1.2827620 1.3397634 1.4042114 1.4091188 1.4694405 1.5256444 1.5452706 1.5579042 1.6460787 1.6984369 1.7457175 1.7645288 1.7985668 1.8489942 1.8972858 1.9401058 1.9854526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.33000000000015 walltime hamilt nach barrier 0.226706027984619 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.66 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.75 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.42857 0.85714 420 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6387504 -3.6373037 -3.6363691 -3.6349331 -3.6273463 -3.6270298 -2.1733355 -2.1732822 -2.1730219 -2.1730182 -2.1729167 -2.1728969 -2.1724494 -2.1724461 -2.1717292 -2.1716827 -1.8262964 -0.6326172 -0.6141811 -0.6097211 -0.4181013 -0.3959076 0.0302136 0.0571496 0.1077804 0.1147445 0.1242412 0.1380965 0.1667800 0.1886902 0.2132538 0.2209495 0.2257863 0.2309912 0.3813679 0.4467430 0.4572299 0.4858853 0.7028469 0.7918769 0.8209830 0.8347109 0.8617484 0.9023525 0.9179656 0.9337418 0.9760606 1.0530895 1.0711003 1.1155099 1.1503278 1.1905868 1.3168212 1.3376582 1.3831879 1.4582271 1.4603268 1.5264863 1.5664619 1.5805089 1.6298986 1.6664487 1.7232078 1.7674052 1.7851989 1.8606316 1.9172364 1.9548718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.29999999999995 walltime hamilt nach barrier 0.225727796554565 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.75 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.47619 0.85714 421 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6388648 -3.6384052 -3.6352875 -3.6348342 -3.6272367 -3.6271361 -2.1732949 -2.1732910 -2.1730499 -2.1730385 -2.1729192 -2.1729059 -2.1724543 -2.1724414 -2.1717359 -2.1716746 -1.8260964 -0.6327615 -0.6135600 -0.6115723 -0.4052932 -0.3987969 0.0274920 0.0431852 0.1188622 0.1254736 0.1320767 0.1355342 0.1702499 0.1754211 0.2157502 0.2193328 0.2216545 0.2315251 0.3774057 0.4263930 0.4478361 0.4519879 0.6917769 0.7903960 0.8002232 0.8455518 0.8702044 0.9141589 0.9259422 0.9411824 1.0064392 1.0724171 1.1002488 1.1075450 1.1641833 1.1889726 1.3145830 1.3463793 1.4138074 1.4525371 1.5116851 1.5203768 1.5498060 1.5789770 1.6173981 1.6442435 1.7205740 1.7819352 1.8080577 1.8635804 1.8826824 1.9775290 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.34000000000015 walltime hamilt nach barrier 0.227399826049805 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.52381 0.85714 422 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393874 -3.6389659 -3.6347456 -3.6343296 -3.6272302 -3.6271392 -2.1732914 -2.1732707 -2.1730659 -2.1730576 -2.1729159 -2.1729086 -2.1724502 -2.1724492 -2.1717337 -2.1716356 -1.8259222 -0.6317517 -0.6140477 -0.6131934 -0.4013682 -0.3943277 0.0287455 0.0317140 0.1263333 0.1339231 0.1369330 0.1382526 0.1675723 0.1693589 0.2130058 0.2186269 0.2273160 0.2367373 0.3677191 0.4007096 0.4194923 0.4380694 0.6887783 0.7656628 0.7922585 0.8485120 0.8974452 0.9157476 0.9280587 0.9793630 1.0456076 1.0591877 1.0894829 1.0943992 1.1915726 1.2494983 1.3177558 1.3424073 1.4394908 1.4625236 1.4753385 1.5143071 1.5524964 1.5838297 1.6346116 1.6551557 1.7283875 1.7998959 1.8081990 1.8442804 1.8910573 1.9738280 1.9948371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.21000000000004 walltime hamilt nach barrier 0.156368017196655 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.44 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.57143 0.85714 423 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401598 -3.6390450 -3.6346760 -3.6335777 -3.6273044 -3.6270620 -2.1732842 -2.1732317 -2.1730707 -2.1730561 -2.1729148 -2.1728868 -2.1724441 -2.1724380 -2.1717150 -2.1716267 -1.8257875 -0.6297644 -0.6169894 -0.6130296 -0.4033766 -0.3861084 0.0227495 0.0341288 0.1281969 0.1341442 0.1389087 0.1467971 0.1671763 0.1703665 0.2073751 0.2194751 0.2365357 0.2433875 0.3546954 0.3732813 0.3935318 0.4295317 0.6948578 0.7508538 0.7881578 0.8511726 0.8983833 0.9098547 0.9408340 1.0052373 1.0368952 1.0770555 1.0870374 1.1123993 1.2266103 1.2938222 1.3213938 1.3566864 1.3998580 1.4542976 1.4744669 1.5021654 1.5643157 1.6111546 1.6471276 1.6887221 1.7439951 1.7761113 1.8082024 1.8389518 1.8884332 1.9251790 1.9852793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.63999999999987 walltime hamilt nach barrier 0.240862131118774 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.61905 0.85714 424 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406537 -3.6390956 -3.6346324 -3.6330993 -3.6273525 -3.6270133 -2.1732684 -2.1732131 -2.1731048 -2.1730543 -2.1729343 -2.1728800 -2.1724489 -2.1724471 -2.1717181 -2.1716301 -1.8257026 -0.6270930 -0.6201815 -0.6129835 -0.4046626 -0.3810846 0.0175742 0.0398983 0.1265452 0.1336785 0.1377274 0.1523751 0.1698384 0.1771564 0.2018162 0.2214029 0.2400058 0.2504956 0.3474284 0.3515543 0.3729986 0.4238239 0.7033084 0.7504070 0.7837942 0.8511042 0.8804921 0.9141419 0.9425540 1.0039390 1.0396896 1.0675258 1.1114427 1.1741563 1.2420119 1.2835927 1.3217381 1.3648010 1.3746698 1.4583826 1.4919980 1.5107668 1.5863080 1.6077096 1.6617429 1.6907573 1.7166387 1.7573262 1.8228730 1.8451941 1.8871065 1.9231455 1.9604731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.50000000000000 walltime hamilt nach barrier 0.237212896347046 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.39 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.33333 0.66667 0.85714 425 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6408236 -3.6391129 -3.6346170 -3.6329355 -3.6273682 -3.6269967 -2.1732460 -2.1732142 -2.1731179 -2.1730492 -2.1729333 -2.1728775 -2.1724595 -2.1724519 -2.1717002 -2.1716225 -1.8256736 -0.6247968 -0.6226412 -0.6129779 -0.4051058 -0.3794036 0.0158375 0.0425344 0.1253931 0.1330160 0.1374864 0.1537930 0.1710525 0.1833576 0.1976047 0.2223974 0.2396563 0.2542652 0.3403620 0.3524142 0.3607528 0.4218140 0.7061263 0.7576603 0.7780489 0.8467494 0.8770703 0.9160076 0.9377264 1.0075737 1.0364086 1.0619600 1.1355944 1.2216913 1.2302409 1.2527390 1.3298686 1.3482280 1.3809248 1.4613864 1.4928365 1.5407070 1.6166938 1.6210630 1.6396152 1.6473378 1.6896366 1.7667913 1.8341607 1.8707503 1.8812094 1.9190006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.42000000000007 walltime hamilt nach barrier 0.236935138702393 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 759.41 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.26 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.28571 0.90476 426 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6389812 -3.6388949 -3.6347518 -3.6346663 -3.6276579 -3.6267328 -2.1733964 -2.1733445 -2.1729907 -2.1729721 -2.1729665 -2.1729022 -2.1724313 -2.1723751 -2.1717648 -2.1717150 -1.8269039 -0.6256088 -0.6170991 -0.6087210 -0.4564179 -0.3879657 0.0440688 0.0734905 0.0828655 0.0950274 0.1309957 0.1383306 0.1582411 0.2167281 0.2334675 0.2374987 0.2410088 0.2482882 0.3981333 0.4291430 0.4819933 0.5383595 0.7147609 0.7553036 0.7806866 0.8667585 0.8742319 0.9231823 0.9462765 0.9553020 0.9814220 0.9939577 1.0036524 1.0480734 1.0515039 1.2422706 1.2883067 1.3213467 1.4246348 1.4278737 1.4594324 1.4782794 1.5460325 1.5749635 1.6281827 1.6965217 1.7301085 1.7796467 1.8021796 1.8477743 1.8864050 1.9413277 1.9791907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.62000000000012 walltime hamilt nach barrier 0.245036840438843 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.43 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.36 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.47 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.33333 0.90476 427 MATRIX SIZE 704 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6390436 -3.6379679 -3.6356854 -3.6346195 -3.6275599 -3.6268252 -2.1733870 -2.1733198 -2.1730091 -2.1729856 -2.1729566 -2.1729060 -2.1724649 -2.1724173 -2.1717619 -2.1716945 -1.8266733 -0.6286759 -0.6159179 -0.6088930 -0.4435535 -0.3895663 0.0402342 0.0789778 0.0861447 0.1007197 0.1182853 0.1480410 0.1513381 0.2105542 0.2254133 0.2273849 0.2344192 0.2431031 0.3869491 0.4406394 0.4727909 0.5222717 0.7270633 0.7702473 0.7864526 0.8685278 0.8746844 0.9113557 0.9190843 0.9452299 0.9627135 1.0002312 1.0350092 1.0554743 1.1162800 1.2499171 1.2850409 1.3076953 1.4003785 1.4386522 1.4859914 1.5024709 1.5243726 1.5670810 1.6434177 1.7038200 1.7281103 1.8052916 1.8272890 1.8551076 1.8712017 1.9063839 1.9930887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.52999999999997 walltime hamilt nach barrier 0.216118812561035 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.08 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.38095 0.90476 428 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6391586 -3.6368817 -3.6367827 -3.6345222 -3.6274492 -3.6269296 -2.1733595 -2.1732755 -2.1730209 -2.1730041 -2.1729168 -2.1729078 -2.1724457 -2.1724356 -2.1717360 -2.1716910 -1.8264172 -0.6308268 -0.6147749 -0.6099380 -0.4291754 -0.3912714 0.0326996 0.0696423 0.0972754 0.1097324 0.1185695 0.1463678 0.1578109 0.1966088 0.2185176 0.2261626 0.2292637 0.2356836 0.3806678 0.4377375 0.4609594 0.4940122 0.7230748 0.7930867 0.8095672 0.8446634 0.8651270 0.8954131 0.9109953 0.9259234 0.9750978 1.0335831 1.0750975 1.0942925 1.1544621 1.2212586 1.2755751 1.3256915 1.4014596 1.4261477 1.4663506 1.5409487 1.5495562 1.5699521 1.6528456 1.7195706 1.7339535 1.7696909 1.8069357 1.8430854 1.8972360 1.9402313 1.9721519 1.9915696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.57999999999993 walltime hamilt nach barrier 0.239239931106567 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.58 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.43 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.42857 0.90476 429 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6392769 -3.6379100 -3.6357746 -3.6344229 -3.6273363 -3.6270370 -2.1733048 -2.1732809 -2.1730414 -2.1730265 -2.1729062 -2.1728997 -2.1724507 -2.1724336 -2.1717306 -2.1716749 -1.8261593 -0.6318796 -0.6138180 -0.6117090 -0.4146299 -0.3929211 0.0263703 0.0527461 0.1112235 0.1205969 0.1281506 0.1427917 0.1650164 0.1819108 0.2158698 0.2232886 0.2267713 0.2302485 0.3748307 0.4241833 0.4468891 0.4612616 0.7103314 0.7875874 0.8033086 0.8430142 0.8700526 0.8940717 0.9235199 0.9398015 0.9989474 1.0612075 1.1118394 1.1227554 1.1613924 1.1832191 1.3239249 1.3351146 1.3702947 1.4586665 1.4707445 1.5198624 1.5932399 1.6075496 1.6378529 1.6618381 1.7342741 1.7821310 1.8010986 1.8383268 1.9096870 1.9540834 1.9779551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.63999999999987 walltime hamilt nach barrier 0.242700099945068 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.57 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.47619 0.90476 430 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393874 -3.6389657 -3.6347456 -3.6343293 -3.6272310 -3.6271381 -2.1732815 -2.1732784 -2.1730574 -2.1730481 -2.1729119 -2.1729063 -2.1724514 -2.1724491 -2.1717309 -2.1716509 -1.8259222 -0.6317962 -0.6140525 -0.6131239 -0.4012954 -0.3943898 0.0235573 0.0370827 0.1239900 0.1319263 0.1393009 0.1409399 0.1667706 0.1704318 0.2148497 0.2199933 0.2237850 0.2337316 0.3649176 0.4027073 0.4289758 0.4329553 0.7017472 0.7591858 0.7896989 0.8456544 0.8788992 0.9145402 0.9304090 0.9847562 1.0368784 1.0717199 1.0907827 1.1167904 1.1847325 1.2200109 1.3266599 1.3421841 1.4122720 1.4581254 1.5178443 1.5216751 1.5570182 1.6077315 1.6277013 1.6414442 1.7383401 1.7946693 1.8058568 1.8659967 1.8711171 1.9845958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.57999999999993 walltime hamilt nach barrier 0.238557100296021 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.52381 0.90476 431 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398541 -3.6394802 -3.6342507 -3.6338823 -3.6272232 -3.6271424 -2.1732693 -2.1732482 -2.1730784 -2.1730669 -2.1729163 -2.1729010 -2.1724462 -2.1724381 -2.1717268 -2.1716280 -1.8257258 -0.6306695 -0.6168104 -0.6126924 -0.3955839 -0.3903846 0.0243463 0.0251314 0.1336098 0.1391477 0.1426660 0.1459407 0.1655678 0.1676571 0.2073848 0.2184095 0.2322318 0.2384664 0.3507367 0.3759919 0.4007991 0.4211276 0.7027227 0.7396080 0.7823215 0.8457296 0.8837340 0.9059265 0.9487101 1.0271969 1.0503479 1.0850212 1.0952346 1.1012640 1.2164832 1.2755118 1.3166861 1.3601197 1.4437558 1.4677633 1.4826363 1.5349648 1.5616562 1.5925895 1.6276936 1.6593416 1.7407928 1.8010209 1.8234393 1.8494193 1.8842071 1.9468249 1.9831120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.57999999999993 walltime hamilt nach barrier 0.237301826477051 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.25 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.85 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.45 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.57143 0.90476 432 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404959 -3.6395460 -3.6341948 -3.6332601 -3.6272847 -3.6270781 -2.1732475 -2.1732288 -2.1730910 -2.1730631 -2.1729212 -2.1728767 -2.1724349 -2.1724142 -2.1717092 -2.1716176 -1.8255858 -0.6286986 -0.6198107 -0.6124681 -0.3964260 -0.3827620 0.0164408 0.0283725 0.1369398 0.1397509 0.1437480 0.1504115 0.1683196 0.1735974 0.1997252 0.2196735 0.2390169 0.2444575 0.3398933 0.3491893 0.3768200 0.4127557 0.7071923 0.7372609 0.7794409 0.8477952 0.8737223 0.8959163 0.9478844 1.0276640 1.0548206 1.0864428 1.1156786 1.1636574 1.2427823 1.3013583 1.3152512 1.3775876 1.4072406 1.4528372 1.5058710 1.5143388 1.5813017 1.6198427 1.6472370 1.6880782 1.7308594 1.7865391 1.8134476 1.8495246 1.8821028 1.9134020 1.9698795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 686 2 allocate phsc 0.0 MB dimensions 686 cputime hamilt nach barrier 1.58999999999992 walltime hamilt nach barrier 0.235215902328491 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1699.10 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 623.82 Mflops Seclr4(Backtransform (CPU)) : 0.020 405.89 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.33333 0.61905 0.90476 433 MATRIX SIZE 686 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408322 -3.6395807 -3.6341653 -3.6329355 -3.6273161 -3.6270449 -2.1732227 -2.1731845 -2.1731167 -2.1730479 -2.1729208 -2.1728653 -2.1724344 -2.1724142 -2.1716828 -2.1716048 -1.8255131 -0.6262229 -0.6227767 -0.6123796 -0.3968638 -0.3788743 0.0122662 0.0315783 0.1363535 0.1402405 0.1416516 0.1535381 0.1765607 0.1777609 0.1921862 0.2220495 0.2403609 0.2507180 0.3290701 0.3422365 0.3571876 0.4084057 0.7061054 0.7529359 0.7759702 0.8412890 0.8604602 0.8985682 0.9367653 1.0290883 1.0532261 1.0777532 1.1596997 1.2292812 1.2489864 1.2826016 1.3133795 1.3678023 1.3875652 1.4540495 1.4949382 1.5431074 1.6254887 1.6296185 1.6619121 1.6804680 1.6962587 1.7830624 1.8168884 1.8372674 1.8895523 1.9135373 1.9635551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.2 0.0 Time for overlaps (hamilt, cpu/wall) : 0.1 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 706 2 allocate phsc 0.0 MB dimensions 706 cputime hamilt nach barrier 0.599999999999909 walltime hamilt nach barrier 0.186202049255371 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.98 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 795.24 Mflops Seclr4(Backtransform (CPU)) : 0.020 429.90 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.23810 0.95238 434 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6393386 -3.6392725 -3.6343647 -3.6343006 -3.6277416 -3.6266545 -2.1734422 -2.1733574 -2.1729896 -2.1729637 -2.1729583 -2.1729008 -2.1723658 -2.1723575 -2.1717683 -2.1717265 -1.8271181 -0.6220622 -0.6182281 -0.6090338 -0.4677882 -0.3868262 0.0405604 0.0731141 0.0772629 0.0921983 0.1294556 0.1473622 0.1662310 0.2198425 0.2409367 0.2493496 0.2503975 0.2531068 0.4101063 0.4160057 0.4905394 0.5441254 0.6984300 0.7514069 0.7807779 0.8500888 0.8683372 0.9324066 0.9413564 0.9687740 0.9748913 1.0028017 1.0095193 1.0143874 1.0726590 1.2091748 1.2926441 1.3381214 1.4160917 1.4357772 1.4404676 1.4600731 1.5583278 1.5810805 1.6285316 1.7098171 1.7231130 1.7360166 1.7994428 1.8383620 1.8648463 1.9257191 1.9333565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.62000000000012 walltime hamilt nach barrier 0.242274045944214 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.62 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.28571 0.95238 435 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6394014 -3.6384299 -3.6352139 -3.6342527 -3.6276523 -3.6267369 -2.1733931 -2.1733068 -2.1729742 -2.1729720 -2.1729542 -2.1729026 -2.1724179 -2.1723963 -2.1717403 -2.1717280 -1.8268732 -0.6254933 -0.6169656 -0.6092030 -0.4555093 -0.3874922 0.0430619 0.0743664 0.0831690 0.0971400 0.1279492 0.1384929 0.1598693 0.2154460 0.2332923 0.2351610 0.2445552 0.2473581 0.3978833 0.4221417 0.4823118 0.5282260 0.7223566 0.7678463 0.7871375 0.8634207 0.8647918 0.9183728 0.9370814 0.9494646 0.9629128 0.9981315 1.0301436 1.0516165 1.0680308 1.2428861 1.2839036 1.3042558 1.4155964 1.4517756 1.4731689 1.4900140 1.5274057 1.5795475 1.6368029 1.6990754 1.7136800 1.7671531 1.8138405 1.8624010 1.8862042 1.9463031 1.9611403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.61000000000013 walltime hamilt nach barrier 0.238963842391968 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.53 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.33333 0.95238 436 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6395131 -3.6373924 -3.6362627 -3.6341621 -3.6275465 -3.6268360 -2.1733882 -2.1732905 -2.1730095 -2.1729923 -2.1729232 -2.1729054 -2.1724319 -2.1724188 -2.1717423 -2.1716968 -1.8265847 -0.6282734 -0.6156195 -0.6102376 -0.4409179 -0.3881381 0.0367401 0.0814808 0.0862579 0.1056154 0.1146467 0.1483555 0.1548285 0.2046111 0.2254383 0.2284005 0.2383247 0.2412640 0.3859605 0.4214401 0.4710725 0.5002329 0.7381143 0.7940148 0.8015394 0.8508930 0.8585921 0.8948003 0.9150993 0.9202353 0.9774975 1.0210087 1.0737927 1.0886878 1.1170950 1.2458880 1.2615919 1.2899545 1.4024038 1.4551535 1.4704143 1.5301599 1.5429934 1.5743713 1.6527214 1.7018126 1.7349769 1.7793579 1.8391784 1.8641497 1.8866473 1.9087540 1.9629779 1.9779174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.62999999999988 walltime hamilt nach barrier 0.237622022628784 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.20 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.80 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.38095 0.95238 437 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396329 -3.6373889 -3.6362850 -3.6340636 -3.6274328 -3.6269423 -2.1733390 -2.1732807 -2.1730242 -2.1730062 -2.1728982 -2.1728961 -2.1724402 -2.1724282 -2.1717308 -2.1716835 -1.8262793 -0.6301289 -0.6143744 -0.6119675 -0.4252988 -0.3886592 0.0281963 0.0655255 0.1008722 0.1162147 0.1207996 0.1506255 0.1577493 0.1900249 0.2195727 0.2253113 0.2327936 0.2347276 0.3767182 0.4121472 0.4558667 0.4687059 0.7314145 0.7859130 0.8082793 0.8404569 0.8658792 0.8792805 0.9141163 0.9427884 0.9981070 1.0505342 1.1170438 1.1243868 1.1453073 1.2084408 1.2703751 1.3143603 1.3771624 1.4421499 1.4772696 1.5291825 1.5806184 1.6169776 1.6595080 1.7250739 1.7282608 1.7879018 1.8126514 1.8255404 1.9161072 1.9238082 1.9424580 1.9841438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.58999999999992 walltime hamilt nach barrier 0.235681056976318 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.82 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.18 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.42857 0.95238 438 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6397505 -3.6384949 -3.6352065 -3.6339676 -3.6273218 -3.6270475 -2.1732919 -2.1732659 -2.1730490 -2.1730238 -2.1729039 -2.1728986 -2.1724527 -2.1724349 -2.1717290 -2.1716465 -1.8259846 -0.6309370 -0.6142161 -0.6133608 -0.4100754 -0.3890111 0.0217821 0.0461818 0.1161088 0.1279696 0.1347400 0.1476252 0.1639531 0.1764269 0.2172679 0.2206440 0.2246045 0.2352219 0.3653644 0.3976440 0.4368146 0.4378909 0.7187396 0.7550602 0.7906259 0.8431692 0.8581271 0.9150279 0.9285456 0.9893156 1.0276887 1.0706621 1.1054503 1.1410715 1.1834662 1.1901736 1.3291637 1.3354872 1.3441090 1.4743454 1.4858528 1.5151452 1.6182369 1.6436134 1.6465380 1.6591285 1.7539671 1.7866982 1.8073358 1.8326412 1.8806153 1.9569019 1.9830582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.41999999999985 walltime hamilt nach barrier 0.209722995758057 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.47619 0.95238 439 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398551 -3.6394799 -3.6342518 -3.6338822 -3.6272244 -3.6271419 -2.1732597 -2.1732571 -2.1730935 -2.1730697 -2.1729156 -2.1729088 -2.1724600 -2.1724580 -2.1717257 -2.1716470 -1.8257259 -0.6307078 -0.6168163 -0.6126339 -0.3966718 -0.3892058 0.0190172 0.0298132 0.1299343 0.1394739 0.1440169 0.1503887 0.1652614 0.1675950 0.2099412 0.2166423 0.2275977 0.2376704 0.3496816 0.3778176 0.4095600 0.4178998 0.7134911 0.7305233 0.7786111 0.8370849 0.8658638 0.9115598 0.9576304 1.0430188 1.0652806 1.0799742 1.0867824 1.1184580 1.2096643 1.2463471 1.3032628 1.3619795 1.4204112 1.4578220 1.5321329 1.5384490 1.5659786 1.6254162 1.6305427 1.6456464 1.7563591 1.8061601 1.8226210 1.8496285 1.8689364 1.9730735 1.9841259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.64000000000010 walltime hamilt nach barrier 0.239441156387329 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1983.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 725.06 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.52381 0.95238 440 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402558 -3.6399363 -3.6338158 -3.6335021 -3.6272154 -3.6271467 -2.1732516 -2.1732386 -2.1731049 -2.1730989 -2.1729250 -2.1728951 -2.1724540 -2.1724418 -2.1717197 -2.1716226 -1.8255248 -0.6295624 -0.6196081 -0.6121783 -0.3893032 -0.3862927 0.0177663 0.0196631 0.1413310 0.1435936 0.1486721 0.1507750 0.1651507 0.1735305 0.2001172 0.2160374 0.2358753 0.2412652 0.3342351 0.3520682 0.3842401 0.4041110 0.7118987 0.7245234 0.7739640 0.8356033 0.8714362 0.8935845 0.9562252 1.0533750 1.0688414 1.1033967 1.1140067 1.1472885 1.2343282 1.2895622 1.2950156 1.3896543 1.4430544 1.4798662 1.4877691 1.5605393 1.5819296 1.6022528 1.6293000 1.6595161 1.7400422 1.8158119 1.8440378 1.8528313 1.8750217 1.9215054 1.9732680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.47000000000003 walltime hamilt nach barrier 0.234627008438110 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1907.31 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.73 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.97 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.33333 0.57143 0.95238 441 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407500 -3.6399880 -3.6337726 -3.6330249 -3.6272619 -3.6270967 -2.1732254 -2.1732018 -2.1731073 -2.1730709 -2.1729170 -2.1728668 -2.1724470 -2.1724393 -2.1716893 -2.1716041 -1.8253975 -0.6277067 -0.6224167 -0.6119406 -0.3893274 -0.3797993 0.0104708 0.0218425 0.1432875 0.1461776 0.1475686 0.1545381 0.1695415 0.1812842 0.1906844 0.2206308 0.2404003 0.2468428 0.3253851 0.3284989 0.3625835 0.3965021 0.7033552 0.7434857 0.7728252 0.8392963 0.8537808 0.8864556 0.9395318 1.0531108 1.0681882 1.0932632 1.1687890 1.2156716 1.2521170 1.2868974 1.3107232 1.3995567 1.4141323 1.4471798 1.5187744 1.5382317 1.6137283 1.6416575 1.6550211 1.6781918 1.7211537 1.7994747 1.8155580 1.8367374 1.8905670 1.9127228 1.9556518 1.9916660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 684 2 allocate phsc 0.0 MB dimensions 684 cputime hamilt nach barrier 1.43999999999983 walltime hamilt nach barrier 0.229269027709961 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2666.78 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2000.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 761.94 Mflops Seclr4(Backtransform (CPU)) : 0.010 830.44 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.38095 0.61905 0.95238 442 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409207 -3.6400052 -3.6337571 -3.6328603 -3.6272779 -3.6270796 -2.1731889 -2.1731684 -2.1730904 -2.1730670 -2.1729110 -2.1728601 -2.1724536 -2.1724517 -2.1716832 -2.1716071 -1.8253539 -0.6258514 -0.6245816 -0.6118685 -0.3893329 -0.3775940 0.0080279 0.0229960 0.1432993 0.1446225 0.1481430 0.1570999 0.1750909 0.1832283 0.1844282 0.2238375 0.2408623 0.2515508 0.3129414 0.3299350 0.3513279 0.3940873 0.7003783 0.7579035 0.7717681 0.8363267 0.8426752 0.8879363 0.9303973 1.0546864 1.0684215 1.0882900 1.2005076 1.2501897 1.2599259 1.2914004 1.2955831 1.3842796 1.4007877 1.4558839 1.4947969 1.5613124 1.6471972 1.6534642 1.6670782 1.6871376 1.6973753 1.7837804 1.8154534 1.8219067 1.8952293 1.9125413 1.9615364 1.9726724 1.9976239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.41000000000008 walltime hamilt nach barrier 0.236175060272217 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1930.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 759.41 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.43 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.19048 1.00000 443 MATRIX SIZE 703 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6396370 -3.6395939 -3.6340341 -3.6339907 -3.6278141 -3.6265867 -2.1734449 -2.1733207 -2.1729960 -2.1729880 -2.1729305 -2.1729082 -2.1723443 -2.1723321 -2.1717809 -2.1717412 -1.8273273 -0.6193380 -0.6184562 -0.6093390 -0.4778836 -0.3864483 0.0329545 0.0708253 0.0775792 0.0904172 0.1214666 0.1627682 0.1733705 0.2228527 0.2473320 0.2516124 0.2614870 0.2694760 0.3915130 0.4409114 0.4971336 0.5488819 0.6808689 0.7467607 0.7687767 0.8252790 0.8686307 0.9150232 0.9267145 0.9525581 0.9826449 1.0234127 1.0311459 1.0363478 1.1004902 1.1877613 1.2904293 1.3332520 1.3880762 1.4232983 1.4409558 1.4478533 1.5395435 1.5934935 1.6413186 1.6932213 1.7448981 1.7517104 1.7957537 1.8091201 1.8547237 1.8815275 1.9055627 1.9744001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 708 2 allocate phsc 0.0 MB dimensions 708 cputime hamilt nach barrier 1.25000000000000 walltime hamilt nach barrier 0.160956144332886 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2957.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1971.64 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 830.16 Mflops Seclr4(Backtransform (CPU)) : 0.020 432.34 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.23810 1.00000 444 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6397020 -3.6388567 -3.6347783 -3.6339444 -3.6277354 -3.6266603 -2.1734460 -2.1733171 -2.1729977 -2.1729675 -2.1729571 -2.1729093 -2.1724101 -2.1723854 -2.1717606 -2.1717420 -1.8270872 -0.6219658 -0.6180935 -0.6095349 -0.4667513 -0.3864761 0.0405986 0.0722764 0.0779837 0.0946541 0.1296452 0.1436017 0.1678668 0.2194185 0.2406066 0.2450643 0.2500555 0.2574692 0.4036983 0.4163074 0.4903794 0.5327886 0.7086932 0.7634636 0.7831087 0.8489360 0.8633884 0.9269351 0.9375960 0.9654677 0.9736465 0.9786433 1.0072952 1.0476899 1.0883043 1.2086717 1.2868540 1.3151583 1.4146300 1.4571604 1.4610389 1.4658524 1.5603690 1.5624586 1.6367653 1.6992476 1.7040973 1.7430577 1.8129000 1.8475858 1.8683573 1.9176357 1.9353370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.61999999999989 walltime hamilt nach barrier 0.242686033248901 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.75 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.28571 1.00000 445 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6398061 -3.6378910 -3.6357542 -3.6338600 -3.6276362 -3.6267518 -2.1733872 -2.1733020 -2.1729925 -2.1729790 -2.1729482 -2.1729014 -2.1724218 -2.1723971 -2.1717452 -2.1717259 -1.8267838 -0.6251444 -0.6166360 -0.6105935 -0.4525933 -0.3863412 0.0403014 0.0758807 0.0858110 0.1024898 0.1203988 0.1390485 0.1629663 0.2119047 0.2327269 0.2332790 0.2459639 0.2488100 0.3981533 0.4046099 0.4805450 0.5044947 0.7396982 0.7924426 0.7992694 0.8517737 0.8544708 0.9023565 0.9026207 0.9408507 0.9763251 1.0150738 1.0477524 1.0777182 1.1016710 1.2395546 1.2657507 1.2692079 1.4161120 1.4740722 1.4795824 1.5243431 1.5262213 1.5859222 1.6490674 1.6680540 1.7186959 1.7524884 1.8420310 1.8809109 1.8866338 1.9240556 1.9533972 1.9644365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.55999999999995 walltime hamilt nach barrier 0.236316919326782 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1983.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.86 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.33333 1.00000 446 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6399253 -3.6368563 -3.6368073 -3.6337649 -3.6275246 -3.6268548 -2.1733660 -2.1732930 -2.1730138 -2.1730120 -2.1729027 -2.1728972 -2.1724242 -2.1724187 -2.1717333 -2.1717163 -1.8264457 -0.6276395 -0.6151715 -0.6123225 -0.4365965 -0.3859637 0.0318843 0.0798949 0.0897104 0.1124909 0.1130503 0.1491386 0.1583110 0.1988557 0.2253328 0.2280305 0.2387482 0.2418566 0.3841979 0.3980814 0.4664666 0.4738618 0.7495508 0.7866224 0.8159702 0.8380138 0.8595176 0.8712132 0.8992404 0.9511740 0.9987254 1.0430543 1.1090230 1.1175871 1.1263009 1.2316021 1.2372756 1.2718015 1.3951775 1.4446707 1.4895946 1.5462908 1.5737003 1.6100767 1.6637252 1.6900835 1.7403473 1.7632490 1.8594921 1.8717038 1.9087071 1.9095463 1.9169280 1.9331561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.50000000000000 walltime hamilt nach barrier 0.236392974853516 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.69 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2044.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.85 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.38 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.38095 1.00000 447 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6400466 -3.6379864 -3.6357030 -3.6336682 -3.6274106 -3.6269606 -2.1733035 -2.1732582 -2.1730374 -2.1730094 -2.1729014 -2.1728896 -2.1724471 -2.1724266 -2.1717260 -2.1716469 -1.8261036 -0.6292394 -0.6145217 -0.6138731 -0.4201306 -0.3853357 0.0230273 0.0584920 0.1061398 0.1239480 0.1261562 0.1544374 0.1584892 0.1848281 0.2203518 0.2224620 0.2293411 0.2388752 0.3701128 0.3878388 0.4447393 0.4469174 0.7392586 0.7539950 0.7950594 0.8381512 0.8449837 0.9059606 0.9251070 0.9926250 1.0236094 1.0684100 1.1183252 1.1553133 1.1620484 1.1939801 1.2714046 1.2988605 1.3477557 1.4654506 1.5016365 1.5180514 1.6143540 1.6646639 1.6696276 1.7189111 1.7341683 1.7920759 1.8198722 1.8242150 1.8677436 1.9439502 1.9491182 1.9632444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.45000000000005 walltime hamilt nach barrier 0.230532884597778 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.20 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.80 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.42857 1.00000 448 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401595 -3.6390451 -3.6346762 -3.6335772 -3.6273049 -3.6270610 -2.1732698 -2.1732446 -2.1730719 -2.1730585 -2.1729045 -2.1728812 -2.1724571 -2.1724472 -2.1717232 -2.1716452 -1.8257877 -0.6298744 -0.6170065 -0.6128494 -0.4046849 -0.3845386 0.0168687 0.0381176 0.1219124 0.1358438 0.1426544 0.1530660 0.1648180 0.1727338 0.2146727 0.2157177 0.2247265 0.2392581 0.3525298 0.3750923 0.4180810 0.4228164 0.7216652 0.7311341 0.7777517 0.8250734 0.8568732 0.9102799 0.9670147 1.0488527 1.0606444 1.0814141 1.0937775 1.1416723 1.2037252 1.2158505 1.2915045 1.3480039 1.3501852 1.4737148 1.5085756 1.5406219 1.6239451 1.6478138 1.6626920 1.6802078 1.7830781 1.8002723 1.8084954 1.8253998 1.8450788 1.9772073 1.9814680 1.9883010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.39000000000010 walltime hamilt nach barrier 0.230160951614380 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.47619 1.00000 449 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402548 -3.6399385 -3.6338151 -3.6335026 -3.6272169 -3.6271447 -2.1732630 -2.1732271 -2.1730898 -2.1730888 -2.1729154 -2.1729119 -2.1724618 -2.1724371 -2.1717163 -2.1716049 -1.8255249 -0.6295923 -0.6196137 -0.6121321 -0.3917158 -0.3837211 0.0142194 0.0220164 0.1361246 0.1460901 0.1472593 0.1580683 0.1679369 0.1709772 0.2033305 0.2112250 0.2308907 0.2410999 0.3332630 0.3569442 0.3929649 0.4003182 0.7071355 0.7260384 0.7699905 0.8188880 0.8675408 0.9014028 0.9680628 1.0764265 1.0814579 1.1077821 1.1218183 1.1278341 1.2293665 1.2673253 1.2703588 1.3847167 1.4343776 1.4521553 1.5347182 1.5784909 1.5846724 1.6284888 1.6339603 1.6519757 1.7618278 1.8263912 1.8311277 1.8498536 1.8700869 1.9527808 1.9594193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.27999999999997 walltime hamilt nach barrier 0.223093032836914 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.25 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 726.85 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.38 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.33333 0.52381 1.00000 450 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6405803 -3.6403235 -3.6334475 -3.6331950 -3.6272055 -3.6271519 -2.1732140 -2.1732097 -2.1731084 -2.1730875 -2.1729142 -2.1728913 -2.1724500 -2.1724146 -2.1717080 -2.1715864 -1.8253370 -0.6285269 -0.6221932 -0.6116963 -0.3830542 -0.3824245 0.0110413 0.0143247 0.1469909 0.1477907 0.1527647 0.1529137 0.1714017 0.1823234 0.1915713 0.2150890 0.2382849 0.2444383 0.3190431 0.3306371 0.3699086 0.3869404 0.6974970 0.7371933 0.7682636 0.8194980 0.8711147 0.8812101 0.9468401 1.0772413 1.0798122 1.1072760 1.1686132 1.1955438 1.2470047 1.2650102 1.3080887 1.4120206 1.4432774 1.4744657 1.5115346 1.5683289 1.6115636 1.6332960 1.6344444 1.6542884 1.7361176 1.8272548 1.8398754 1.8546942 1.8709071 1.9229547 1.9689445 1.9909687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 686 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 686 128 allocate hpanel 0.7 MB dimensions 686 128 allocate spanelus 0.7 MB dimensions 686 128 allocate slen 0.7 MB dimensions 686 128 allocate x2 0.7 MB dimensions 686 128 allocate legendre 8.7 MB dimensions 686 13 128 allocate al,bl (row) 0.2 MB dimensions 686 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 686 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 686 2 allocate phsc 0.0 MB dimensions 686 cputime hamilt nach barrier 1.22000000000003 walltime hamilt nach barrier 0.220323085784912 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3586.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1793.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 768.64 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.77 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.38095 0.57143 1.00000 451 MATRIX SIZE 686 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409163 -3.6403596 -3.6334180 -3.6328727 -3.6272382 -3.6271171 -2.1731941 -2.1731784 -2.1731107 -2.1730853 -2.1729134 -2.1728603 -2.1724692 -2.1724525 -2.1716854 -2.1716046 -1.8252391 -0.6268825 -0.6245784 -0.6114952 -0.3826809 -0.3775993 0.0054983 0.0152595 0.1470648 0.1493233 0.1508660 0.1622973 0.1732064 0.1826310 0.1852945 0.2249745 0.2412092 0.2514914 0.3054087 0.3150722 0.3534763 0.3815589 0.6924803 0.7548250 0.7682273 0.8237178 0.8472076 0.8831907 0.9287694 1.0795435 1.0820003 1.0994903 1.2097594 1.2450508 1.2505507 1.2773018 1.3272866 1.4166340 1.4215311 1.4553323 1.5132860 1.5633640 1.6409160 1.6481811 1.6664253 1.6852539 1.7135708 1.7912375 1.8110012 1.8463349 1.8904775 1.9215227 1.9473626 1.9584661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.27999999999997 walltime hamilt nach barrier 0.224002122879028 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.25 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.38 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.28571 0.28571 0.28571 452 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6407063 -3.6380521 -3.6356418 -3.6330229 -3.6274757 -3.6268955 -2.1733286 -2.1732369 -2.1730287 -2.1730196 -2.1728973 -2.1728626 -2.1724417 -2.1723872 -2.1717214 -2.1716548 -1.8260574 -0.6234158 -0.6202959 -0.6141150 -0.4245738 -0.3793776 0.0209225 0.0656962 0.1013222 0.1214918 0.1295267 0.1529871 0.1623776 0.1934941 0.2234531 0.2256627 0.2385412 0.2385461 0.3530034 0.3721117 0.4240585 0.4402837 0.7235977 0.7698402 0.7881274 0.7931114 0.8755558 0.8801977 0.9934039 1.0322479 1.0630308 1.0859831 1.1169519 1.1291346 1.1715499 1.1857499 1.2340237 1.2388110 1.3691007 1.5037724 1.5443251 1.5750108 1.6043127 1.6230685 1.6711964 1.6993539 1.7317478 1.7860774 1.7887243 1.8351346 1.8743127 1.9482647 1.9485443 1.9959970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 688 2 allocate phsc 0.0 MB dimensions 688 cputime hamilt nach barrier 1.22000000000003 walltime hamilt nach barrier 0.220201015472412 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.23 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.35 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.28571 453 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6408222 -3.6391132 -3.6346165 -3.6329344 -3.6273678 -3.6269953 -2.1732582 -2.1732082 -2.1730837 -2.1730497 -2.1728931 -2.1728718 -2.1724622 -2.1724362 -2.1716990 -2.1716400 -1.8256739 -0.6249825 -0.6226030 -0.6127593 -0.4074533 -0.3764125 0.0120905 0.0406339 0.1191312 0.1391008 0.1408310 0.1613754 0.1682544 0.1828491 0.2060237 0.2224926 0.2261110 0.2396320 0.3428335 0.3516969 0.4000486 0.4147335 0.7005284 0.7514141 0.7735348 0.7803000 0.8863304 0.8939435 0.9850221 1.0760778 1.0930768 1.0943544 1.1577587 1.1741809 1.1898878 1.2239978 1.2425059 1.2783857 1.3395212 1.4751560 1.5841356 1.5997613 1.6321498 1.6404070 1.6862322 1.7092957 1.7236359 1.8223861 1.8235536 1.8568045 1.8902627 1.8985893 1.9082451 1.9822968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.29999999999995 walltime hamilt nach barrier 0.224412918090820 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.54 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.38095 0.28571 454 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409217 -3.6400078 -3.6337565 -3.6328605 -3.6272783 -3.6270794 -2.1732234 -2.1731867 -2.1731111 -2.1730913 -2.1728983 -2.1728877 -2.1724702 -2.1724629 -2.1716929 -2.1716271 -1.8253541 -0.6259782 -0.6245334 -0.6117700 -0.3926356 -0.3737073 0.0059576 0.0207791 0.1345378 0.1466048 0.1497214 0.1742691 0.1756089 0.1816052 0.1917351 0.2165200 0.2241039 0.2408470 0.3164379 0.3504007 0.3660076 0.3896373 0.6873403 0.7374763 0.7709599 0.7732284 0.8958019 0.8975555 0.9576680 1.0825374 1.1097101 1.1277615 1.1772424 1.1786882 1.2230869 1.2757855 1.2871917 1.3419263 1.3569296 1.4636224 1.5813172 1.6110202 1.6435719 1.6708594 1.6841557 1.7134484 1.7172662 1.7548665 1.8393912 1.8791246 1.8975606 1.9071755 1.9452170 1.9869058 1.9947268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.18000000000006 walltime hamilt nach barrier 0.151428937911987 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 768.44 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.59 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.42857 0.28571 455 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409925 -3.6406528 -3.6331389 -3.6328067 -3.6272136 -3.6271403 -2.1731981 -2.1731726 -2.1731412 -2.1731015 -2.1729040 -2.1728961 -2.1724598 -2.1724531 -2.1716897 -2.1716115 -1.8251251 -0.6265240 -0.6259193 -0.6111409 -0.3819023 -0.3714228 0.0025736 0.0070867 0.1476957 0.1508266 0.1511199 0.1682705 0.1804007 0.1829122 0.1975966 0.2241776 0.2310295 0.2418330 0.2933614 0.3276833 0.3494673 0.3665647 0.6829358 0.7339007 0.7680890 0.7716433 0.8897548 0.9034159 0.9369547 1.0860800 1.1137534 1.1487444 1.1736110 1.1766376 1.2400204 1.3436604 1.3614838 1.3671778 1.4451658 1.4706233 1.5689100 1.5999037 1.6257514 1.6381170 1.6502962 1.6837138 1.7193901 1.7843942 1.8223014 1.8811335 1.9212703 1.9359899 1.9920154 1.9965245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.64000000000010 walltime hamilt nach barrier 0.240159034729004 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.73 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.47619 0.28571 456 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6410301 -3.6409899 -3.6328174 -3.6327793 -3.6271797 -3.6271725 -2.1731831 -2.1731723 -2.1731464 -2.1731419 -2.1729204 -2.1728922 -2.1724982 -2.1724895 -2.1717141 -2.1716323 -1.8250057 -0.6267548 -0.6266431 -0.6108393 -0.3766368 -0.3697432 0.0001093 0.0012444 0.1513980 0.1529917 0.1597264 0.1651816 0.1711735 0.1761749 0.2099581 0.2403606 0.2423592 0.2525220 0.2763163 0.2888887 0.3489749 0.3518323 0.6819461 0.7413802 0.7641431 0.7654040 0.8898078 0.9078160 0.9192497 1.0897382 1.1129658 1.1482461 1.1723916 1.1987339 1.2234115 1.3933186 1.4088865 1.4302371 1.4913854 1.5319672 1.5554877 1.5683597 1.5696292 1.5993956 1.6222757 1.6294713 1.7076475 1.8400007 1.8702589 1.9031618 1.9240722 1.9357176 1.9602701 1.9920424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 718 allocate HS 3.9 MB allocate Z 3.9 MB allocate spanel 0.7 MB dimensions 718 128 allocate hpanel 0.7 MB dimensions 718 128 allocate spanelus 0.7 MB dimensions 718 128 allocate slen 0.7 MB dimensions 718 128 allocate x2 0.7 MB dimensions 718 128 allocate legendre 9.1 MB dimensions 718 13 128 allocate al,bl (row) 0.2 MB dimensions 718 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.4 MB dimensions 15 718 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.4 MB dimensions 15 718 2 allocate phsc 0.0 MB dimensions 718 cputime hamilt nach barrier 1.70000000000005 walltime hamilt nach barrier 0.256104946136475 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 4112.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1850.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 850.91 Mflops Seclr4(Backtransform (CPU)) : 0.020 451.08 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 1.00000 0.28571 457 MATRIX SIZE 718 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6401979 -3.6401979 -3.6334171 -3.6334171 -3.6279500 -3.6264628 -2.1735064 -2.1733725 -2.1729815 -2.1729815 -2.1729051 -2.1729051 -2.1723792 -2.1723664 -2.1718093 -2.1717595 -1.8277832 -0.6224959 -0.6100054 -0.6100054 -0.4948320 -0.3902572 0.0168428 0.0565087 0.0906343 0.0906343 0.1032811 0.1875775 0.1875775 0.2277044 0.2565986 0.2596373 0.3045291 0.3362785 0.3362785 0.4754591 0.5567363 0.5567363 0.6445434 0.6786820 0.7092466 0.7821914 0.8102876 0.8995537 0.8995537 0.9634965 1.0162482 1.0761445 1.0761445 1.1218228 1.2158138 1.2209977 1.2209977 1.3073965 1.3779079 1.3779079 1.3816304 1.3949555 1.4349300 1.6257333 1.6806434 1.6806434 1.6818543 1.7186199 1.7375820 1.8059422 1.8059422 1.9262107 1.9262107 1.9725701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.50999999999999 walltime hamilt nach barrier 0.235609054565430 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.57 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.16 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.59 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.28571 0.33333 458 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407238 -3.6385937 -3.6351176 -3.6330191 -3.6274162 -3.6269513 -2.1732923 -2.1732194 -2.1730554 -2.1730481 -2.1728916 -2.1728764 -2.1724492 -2.1724431 -2.1717000 -2.1716574 -1.8258648 -0.6251343 -0.6205903 -0.6134140 -0.4154113 -0.3785693 0.0168508 0.0522342 0.1110381 0.1312748 0.1340665 0.1592624 0.1614110 0.1869094 0.2133684 0.2232363 0.2342802 0.2396569 0.3539996 0.3575505 0.4123887 0.4276872 0.7136982 0.7583430 0.7801106 0.7868721 0.8848391 0.8963831 0.9845912 1.0515274 1.0687741 1.0920668 1.1184984 1.1394024 1.2029009 1.2153010 1.2418083 1.2588568 1.3611539 1.4837425 1.5479913 1.5962729 1.6010283 1.6303087 1.6720121 1.7069011 1.7383176 1.7842934 1.8089275 1.8700245 1.8773787 1.9185200 1.9211629 1.9998427 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.41999999999985 walltime hamilt nach barrier 0.229727029800415 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.18 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.80 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.33333 0.33333 459 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408321 -3.6395818 -3.6341651 -3.6329371 -3.6273171 -3.6270443 -2.1732364 -2.1732023 -2.1730927 -2.1730813 -2.1728926 -2.1728903 -2.1724654 -2.1724558 -2.1716990 -2.1716393 -1.8255134 -0.6263251 -0.6227760 -0.6122437 -0.3993176 -0.3758596 0.0093752 0.0299985 0.1277964 0.1429755 0.1472501 0.1640008 0.1750642 0.1772158 0.1984798 0.2198698 0.2254258 0.2406565 0.3301416 0.3513571 0.3827536 0.4033262 0.6975524 0.7408125 0.7727081 0.7767960 0.8929377 0.9045987 0.9641445 1.0697822 1.0985073 1.1084332 1.1620256 1.1805656 1.2067689 1.2528843 1.2702065 1.3215782 1.3486348 1.4682513 1.5728678 1.6035751 1.6304914 1.6503455 1.6750099 1.7149467 1.7262568 1.7799055 1.8339804 1.8703226 1.8808566 1.9066776 1.9438452 1.9890904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.29999999999995 walltime hamilt nach barrier 0.224612951278687 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.99 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.59 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.38095 0.33333 460 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409174 -3.6403608 -3.6334179 -3.6328719 -3.6272386 -3.6271176 -2.1732024 -2.1731791 -2.1731341 -2.1731037 -2.1729025 -2.1728915 -2.1724638 -2.1724382 -2.1716925 -2.1716156 -1.8252392 -0.6269319 -0.6245715 -0.6114441 -0.3864086 -0.3734829 0.0046830 0.0134011 0.1419823 0.1490664 0.1504523 0.1685814 0.1836207 0.1847442 0.1871744 0.2165238 0.2295682 0.2419509 0.3057818 0.3405401 0.3563802 0.3785739 0.6898282 0.7300709 0.7706523 0.7739834 0.8975224 0.8997057 0.9451204 1.0733599 1.1108347 1.1400435 1.1631865 1.1925515 1.2326952 1.3030851 1.3178093 1.3660857 1.4090990 1.4722004 1.5705473 1.5943174 1.6369129 1.6433988 1.6737475 1.6953960 1.7165726 1.7587807 1.8391610 1.8756924 1.9130303 1.9283436 1.9580822 1.9990699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.41000000000008 walltime hamilt nach barrier 0.230395078659058 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.22 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.42857 0.33333 461 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409725 -3.6408570 -3.6329429 -3.6328308 -3.6271882 -3.6271646 -2.1731882 -2.1731774 -2.1731392 -2.1731299 -2.1729052 -2.1728920 -2.1724927 -2.1724604 -2.1717135 -2.1716251 -1.8250653 -0.6270411 -0.6258851 -0.6109883 -0.3785453 -0.3713444 0.0024106 0.0031833 0.1510904 0.1520106 0.1544125 0.1640110 0.1773234 0.1799066 0.2024673 0.2314205 0.2381571 0.2451922 0.2861296 0.3073638 0.3520561 0.3581643 0.6879541 0.7300371 0.7660604 0.7713587 0.8932004 0.9039076 0.9288837 1.0795533 1.1121920 1.1509728 1.1652182 1.1947214 1.2347701 1.3632357 1.3788791 1.4102754 1.4804419 1.4994354 1.5518794 1.5824366 1.5891857 1.6201306 1.6363541 1.6543025 1.7107486 1.8276896 1.8315824 1.8912640 1.9227905 1.9368595 1.9748272 1.9953074 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.29000000000019 walltime hamilt nach barrier 0.226773977279663 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.17 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.47619 0.33333 462 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6410286 -3.6409913 -3.6328155 -3.6327797 -3.6271823 -3.6271715 -2.1731905 -2.1731709 -2.1731551 -2.1731417 -2.1729125 -2.1729011 -2.1724973 -2.1724559 -2.1717135 -2.1716607 -1.8250057 -0.6267109 -0.6266844 -0.6108423 -0.3762613 -0.3701467 -0.0002630 0.0017858 0.1514654 0.1528207 0.1615423 0.1660279 0.1675472 0.1767329 0.2087044 0.2402237 0.2423462 0.2620831 0.2730749 0.2832538 0.3497592 0.3515266 0.6875876 0.7348163 0.7614292 0.7681085 0.8996874 0.9061765 0.9149236 1.0825052 1.1110982 1.1505913 1.1682226 1.2091884 1.2187230 1.3914614 1.4154841 1.4471058 1.4999191 1.5233018 1.5265643 1.5773671 1.5801065 1.6013326 1.6025331 1.6331025 1.7008814 1.8504548 1.8851654 1.8874170 1.9262571 1.9429141 1.9434305 1.9825408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 713 allocate HS 3.9 MB allocate Z 3.9 MB allocate spanel 0.7 MB dimensions 713 128 allocate hpanel 0.7 MB dimensions 713 128 allocate spanelus 0.7 MB dimensions 713 128 allocate slen 0.7 MB dimensions 713 128 allocate x2 0.7 MB dimensions 713 128 allocate legendre 9.1 MB dimensions 713 13 128 allocate al,bl (row) 0.2 MB dimensions 713 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 713 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 713 2 allocate phsc 0.0 MB dimensions 713 cputime hamilt nach barrier 1.70000000000005 walltime hamilt nach barrier 0.252980947494507 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 3020.56 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1907.72 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 755.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 444.82 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.95238 0.33333 463 MATRIX SIZE 713 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401614 -3.6401578 -3.6334563 -3.6334539 -3.6279414 -3.6264707 -2.1734783 -2.1733613 -2.1729861 -2.1729854 -2.1728999 -2.1728974 -2.1723847 -2.1723475 -2.1718036 -2.1717518 -1.8277512 -0.6225399 -0.6106125 -0.6099580 -0.4926056 -0.3911205 0.0190996 0.0569751 0.0897520 0.0902062 0.1048021 0.1860953 0.1866389 0.2274369 0.2588060 0.2589749 0.2984109 0.3296287 0.3433700 0.4662352 0.5434526 0.5562608 0.6580434 0.6877737 0.7117297 0.7908611 0.8178422 0.8975470 0.9015029 0.9625731 1.0129746 1.0526205 1.0661284 1.1284682 1.2008982 1.2228402 1.2295936 1.3266464 1.3607715 1.3825241 1.3996621 1.4140276 1.4553788 1.5967855 1.6639937 1.6682859 1.6768343 1.7099527 1.7567985 1.7923927 1.7943084 1.9248108 1.9306381 1.9857707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.56999999999994 walltime hamilt nach barrier 0.240889072418213 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2071.09 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.02 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.28571 0.38095 464 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406539 -3.6390954 -3.6346318 -3.6330995 -3.6273525 -3.6270126 -2.1732702 -2.1732122 -2.1730780 -2.1730718 -2.1728923 -2.1728867 -2.1724637 -2.1724426 -2.1716961 -2.1716536 -1.8257028 -0.6271920 -0.6201970 -0.6128169 -0.4063426 -0.3789859 0.0142635 0.0396561 0.1209376 0.1380264 0.1407653 0.1576549 0.1674889 0.1786081 0.2060927 0.2208746 0.2309004 0.2408433 0.3460993 0.3563337 0.3988685 0.4175392 0.7106367 0.7484406 0.7717458 0.7854612 0.8947428 0.9114850 0.9673194 1.0511109 1.0703383 1.1013467 1.1250443 1.1319861 1.2248761 1.2443541 1.2709437 1.3013603 1.3607416 1.4723897 1.5395551 1.5863866 1.5962726 1.6362439 1.6749769 1.7254312 1.7459088 1.7747831 1.7935752 1.8714875 1.8850806 1.8998591 1.9472189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.62999999999988 walltime hamilt nach barrier 0.239312887191772 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.64 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.33333 0.38095 465 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407510 -3.6399892 -3.6337716 -3.6330236 -3.6272628 -3.6270965 -2.1732275 -2.1731972 -2.1731060 -2.1730908 -2.1728934 -2.1728881 -2.1724437 -2.1724331 -2.1716915 -2.1716351 -1.8253976 -0.6277559 -0.6224227 -0.6118702 -0.3918975 -0.3768629 0.0085782 0.0210334 0.1362716 0.1462811 0.1495891 0.1650628 0.1737659 0.1788621 0.1945139 0.2148773 0.2300842 0.2420322 0.3213798 0.3467117 0.3727663 0.3930760 0.7003420 0.7318497 0.7721763 0.7770771 0.8972168 0.9072144 0.9538799 1.0547341 1.1061216 1.1206067 1.1490035 1.1814689 1.2224064 1.2714855 1.3007834 1.3578595 1.3894268 1.4776115 1.5571193 1.5890884 1.6188427 1.6406494 1.6629807 1.6926177 1.7213465 1.7717586 1.8476152 1.8724110 1.8827008 1.9312678 1.9499495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.27999999999997 walltime hamilt nach barrier 0.172757863998413 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.64 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.38095 0.38095 466 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408211 -3.6406338 -3.6331532 -3.6329702 -3.6271987 -3.6271582 -2.1732008 -2.1731847 -2.1731328 -2.1731188 -2.1729005 -2.1728943 -2.1724443 -2.1724131 -2.1716907 -2.1716333 -1.8251791 -0.6276684 -0.6243469 -0.6112765 -0.3817359 -0.3747516 0.0055008 0.0081843 0.1490288 0.1504543 0.1510333 0.1610835 0.1832328 0.1850550 0.1900024 0.2166910 0.2364626 0.2445184 0.3009583 0.3231698 0.3607410 0.3695576 0.6962298 0.7234619 0.7701952 0.7766422 0.8939070 0.9008037 0.9414887 1.0638814 1.1106117 1.1455740 1.1556626 1.2050856 1.2296728 1.3201478 1.3311940 1.3930539 1.4646674 1.4994413 1.5415632 1.5819337 1.5996938 1.6352451 1.6487128 1.6644592 1.7081198 1.8053350 1.8447132 1.8786059 1.9159128 1.9325090 1.9502188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.64000000000010 walltime hamilt nach barrier 0.240687131881714 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.42857 0.38095 467 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409713 -3.6408579 -3.6329417 -3.6328306 -3.6271907 -3.6271635 -2.1731822 -2.1731726 -2.1731457 -2.1731356 -2.1728956 -2.1728905 -2.1724856 -2.1724391 -2.1717207 -2.1716407 -1.8250653 -0.6270323 -0.6258887 -0.6109939 -0.3777396 -0.3722097 0.0016441 0.0043213 0.1509145 0.1520022 0.1564914 0.1629371 0.1748280 0.1805689 0.1999660 0.2330108 0.2405548 0.2495762 0.2853202 0.3010151 0.3521070 0.3588646 0.6953778 0.7243930 0.7635839 0.7755350 0.8987438 0.9030434 0.9224845 1.0727622 1.1081262 1.1557200 1.1590177 1.2064452 1.2334930 1.3573950 1.3854705 1.4307424 1.4864607 1.5049121 1.5291958 1.5636164 1.5910531 1.6250121 1.6404393 1.6454282 1.7072146 1.8305003 1.8515146 1.8707728 1.9225581 1.9395450 1.9632761 1.9779835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.58000000000015 walltime hamilt nach barrier 0.247388124465942 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.47 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.90476 0.38095 468 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6400534 -3.6400419 -3.6335745 -3.6335639 -3.6279154 -3.6264907 -2.1734585 -2.1733351 -2.1729811 -2.1729643 -2.1728920 -2.1728883 -2.1723777 -2.1723431 -2.1717995 -2.1716849 -1.8276582 -0.6222118 -0.6123424 -0.6098221 -0.4879799 -0.3916483 0.0237564 0.0588278 0.0874964 0.0895939 0.1087759 0.1814101 0.1838363 0.2265890 0.2565818 0.2617588 0.2866802 0.3120994 0.3576526 0.4555290 0.5188348 0.5552140 0.6724273 0.7092674 0.7234514 0.8070948 0.8317705 0.8928210 0.9038385 0.9692062 1.0033025 1.0230489 1.0559895 1.1330040 1.1903055 1.2077866 1.2192995 1.3475405 1.3541314 1.3932014 1.4221272 1.4411395 1.4951595 1.5556837 1.6518684 1.6594672 1.6827168 1.6918765 1.7674755 1.7825877 1.8156606 1.9094511 1.9302169 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 706 2 allocate phsc 0.0 MB dimensions 706 cputime hamilt nach barrier 1.69999999999982 walltime hamilt nach barrier 0.249140024185181 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3909.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1852.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 795.24 Mflops Seclr4(Backtransform (CPU)) : 0.020 436.13 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.95238 0.38095 469 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402156 -3.6400291 -3.6335837 -3.6334022 -3.6279327 -3.6264751 -2.1734665 -2.1733465 -2.1729732 -2.1729612 -2.1728908 -2.1728851 -2.1723740 -2.1723531 -2.1718024 -2.1716953 -1.8277193 -0.6225925 -0.6107329 -0.6103821 -0.4903364 -0.3920360 0.0213954 0.0573307 0.0873232 0.0918271 0.1059395 0.1839457 0.1862460 0.2272409 0.2581381 0.2615092 0.2927537 0.3302490 0.3426219 0.4570820 0.5421098 0.5453909 0.6730952 0.6934512 0.7148824 0.7997331 0.8238876 0.8936945 0.9044329 0.9623992 1.0070205 1.0366989 1.0629160 1.1273814 1.1919613 1.2159159 1.2456479 1.3364844 1.3639901 1.3798337 1.4155574 1.4310630 1.4662807 1.5791680 1.6479706 1.6522807 1.6698070 1.7041694 1.7623112 1.7807135 1.7903223 1.9141716 1.9589970 1.9863422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.70000000000005 walltime hamilt nach barrier 0.240463972091675 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.02 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.28571 0.42857 470 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404969 -3.6395465 -3.6341943 -3.6332612 -3.6272848 -3.6270781 -2.1732651 -2.1732162 -2.1730937 -2.1730807 -2.1728937 -2.1728893 -2.1724628 -2.1724347 -2.1717010 -2.1716471 -1.8255860 -0.6287533 -0.6198207 -0.6123820 -0.3979406 -0.3809830 0.0137463 0.0289957 0.1303247 0.1420254 0.1469964 0.1566712 0.1694513 0.1719661 0.2024330 0.2175268 0.2308443 0.2412062 0.3389314 0.3564782 0.3897508 0.4084443 0.7132234 0.7396001 0.7652346 0.7866793 0.9035879 0.9166251 0.9606895 1.0334462 1.0853647 1.1071666 1.1221028 1.1246239 1.2376910 1.2559030 1.3018300 1.3454224 1.3823686 1.4825559 1.5323888 1.5756417 1.5845741 1.6201235 1.6685982 1.6850059 1.7321743 1.7885968 1.8155636 1.8648365 1.8848607 1.9194500 1.9583393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.26999999999998 walltime hamilt nach barrier 0.172832965850830 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.69 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1721.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 739.17 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.45 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.33333 0.42857 471 MATRIX SIZE 689 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405806 -3.6403239 -3.6334465 -3.6331950 -3.6272068 -3.6271517 -2.1732160 -2.1731956 -2.1731096 -2.1731070 -2.1728934 -2.1728790 -2.1724509 -2.1724210 -2.1716945 -2.1716318 -1.8253370 -0.6285410 -0.6221957 -0.6116759 -0.3859375 -0.3794222 0.0101407 0.0143936 0.1438630 0.1485729 0.1498487 0.1582609 0.1774256 0.1791929 0.1933513 0.2114086 0.2351392 0.2430723 0.3177457 0.3374071 0.3734605 0.3849948 0.7063401 0.7241654 0.7721550 0.7792170 0.8952799 0.9068861 0.9538513 1.0442281 1.1074219 1.1285092 1.1416988 1.1789873 1.2309104 1.2848210 1.3123631 1.3723471 1.4497697 1.5035863 1.5348328 1.5812531 1.6026335 1.6110179 1.6402877 1.6666681 1.7032838 1.8107845 1.8620891 1.8764937 1.8935361 1.9127112 1.9518816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.58999999999992 walltime hamilt nach barrier 0.239195108413696 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.57 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.18 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.19 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.76 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.38095 0.42857 472 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408211 -3.6406334 -3.6331532 -3.6329704 -3.6271990 -3.6271578 -2.1731970 -2.1731785 -2.1731281 -2.1731209 -2.1728979 -2.1728932 -2.1724456 -2.1724217 -2.1717080 -2.1716495 -1.8251791 -0.6276627 -0.6243470 -0.6112828 -0.3809614 -0.3755818 0.0053973 0.0086544 0.1494857 0.1506953 0.1518121 0.1597108 0.1828993 0.1839208 0.1882877 0.2194733 0.2381453 0.2453121 0.3011159 0.3192483 0.3596692 0.3706776 0.7043529 0.7172032 0.7681265 0.7814869 0.8917060 0.9044367 0.9370782 1.0582407 1.1065411 1.1413650 1.1610323 1.2136827 1.2274578 1.3182951 1.3377818 1.4014070 1.4677252 1.5128078 1.5309591 1.5599917 1.5945052 1.6380585 1.6515202 1.6615954 1.7067790 1.8108122 1.8532742 1.8675286 1.8981350 1.9406293 1.9442085 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.69000000000005 walltime hamilt nach barrier 0.244678020477295 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.51 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.65 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.42857 0.42857 473 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409913 -3.6406527 -3.6331399 -3.6328077 -3.6272160 -3.6271414 -2.1731971 -2.1731750 -2.1731645 -2.1731290 -2.1728958 -2.1728950 -2.1724810 -2.1724429 -2.1717127 -2.1716770 -1.8251250 -0.6264812 -0.6259486 -0.6111585 -0.3803679 -0.3731174 0.0023732 0.0083112 0.1499919 0.1502621 0.1515346 0.1688196 0.1742218 0.1829004 0.1922762 0.2307965 0.2409355 0.2418145 0.2912299 0.3155857 0.3500365 0.3681996 0.7039385 0.7170724 0.7630940 0.7825338 0.8959689 0.9135417 0.9161899 1.0663960 1.1021388 1.1454625 1.1708230 1.2065408 1.2409430 1.3351022 1.3626574 1.4221808 1.4451885 1.4886079 1.5302388 1.5686114 1.6100792 1.6440916 1.6507267 1.6746746 1.7138062 1.7925332 1.8429414 1.8604457 1.9192548 1.9300252 1.9590506 1.9707507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.66000000000008 walltime hamilt nach barrier 0.245374202728271 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.62 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.85714 0.42857 474 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6398786 -3.6398521 -3.6337686 -3.6337428 -3.6278727 -3.6265295 -2.1734467 -2.1733392 -2.1729501 -2.1729463 -2.1729034 -2.1728764 -2.1723902 -2.1723424 -2.1717749 -2.1716915 -1.8275124 -0.6215318 -0.6149672 -0.6096087 -0.4813078 -0.3917842 0.0303454 0.0614038 0.0847501 0.0895345 0.1144369 0.1730496 0.1793003 0.2247337 0.2527922 0.2645170 0.2740734 0.2899632 0.3742049 0.4430988 0.4957834 0.5537492 0.6852512 0.7181037 0.7489721 0.8097792 0.8689127 0.8965213 0.9041041 0.9800651 0.9877003 1.0002163 1.0510487 1.1204242 1.1827150 1.1898106 1.2085220 1.3416899 1.3680413 1.4071509 1.4450688 1.4534541 1.5325431 1.5348191 1.6388730 1.6623093 1.6809769 1.6912728 1.7843406 1.7860222 1.8573598 1.8906981 1.9231233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.53999999999996 walltime hamilt nach barrier 0.242835998535156 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 725.93 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.75 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.90476 0.42857 475 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401956 -3.6398287 -3.6337850 -3.6334263 -3.6279070 -3.6264983 -2.1734463 -2.1733495 -2.1729703 -2.1729382 -2.1728923 -2.1728796 -2.1723768 -2.1723284 -2.1717729 -2.1716782 -1.8276264 -0.6222606 -0.6123211 -0.6103510 -0.4857639 -0.3925211 0.0259861 0.0589726 0.0846172 0.0925088 0.1093840 0.1786562 0.1837967 0.2264887 0.2559002 0.2645543 0.2814981 0.3153770 0.3535262 0.4473117 0.5189689 0.5441356 0.6886871 0.7132074 0.7262448 0.8146818 0.8342018 0.8883008 0.9070337 0.9699954 0.9915735 1.0225023 1.0563428 1.1261180 1.1820811 1.1958166 1.2491202 1.3418376 1.3617303 1.3913860 1.4410115 1.4553985 1.4888576 1.5556076 1.6334799 1.6478110 1.6714706 1.6863206 1.7701791 1.7749687 1.8093963 1.9074854 1.9682208 1.9940056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.34999999999991 walltime hamilt nach barrier 0.228494882583618 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3602.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1706.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.54 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.07 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.28571 0.47619 476 MATRIX SIZE 687 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402555 -3.6399356 -3.6338146 -3.6335007 -3.6272146 -3.6271463 -2.1732449 -2.1732284 -2.1730811 -2.1730759 -2.1728858 -2.1728757 -2.1724466 -2.1724196 -2.1716953 -2.1716371 -1.8255248 -0.6295782 -0.6196106 -0.6121524 -0.3908445 -0.3846669 0.0157915 0.0210172 0.1381213 0.1444960 0.1479682 0.1553305 0.1679648 0.1707977 0.2013087 0.2143640 0.2331965 0.2405531 0.3359049 0.3537466 0.3885979 0.4013069 0.7186414 0.7319213 0.7617198 0.7883234 0.9064524 0.9163198 0.9634717 1.0226902 1.0955214 1.1109263 1.1169746 1.1178638 1.2454270 1.2625042 1.3123262 1.3517000 1.4419645 1.4990524 1.5336965 1.5737054 1.5780552 1.5877573 1.6178957 1.6737935 1.7109944 1.8050426 1.8534193 1.8662329 1.8870504 1.9223193 1.9669346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.33999999999992 walltime hamilt nach barrier 0.227715969085693 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.16 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.64 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.33333 0.47619 477 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405802 -3.6403242 -3.6334465 -3.6331950 -3.6272073 -3.6271513 -2.1732135 -2.1732020 -2.1731220 -2.1730943 -2.1728952 -2.1728886 -2.1724508 -2.1724224 -2.1717073 -2.1716347 -1.8253370 -0.6285375 -0.6221950 -0.6116806 -0.3855297 -0.3798594 0.0103561 0.0143847 0.1445829 0.1483798 0.1499977 0.1574432 0.1760562 0.1798695 0.1928356 0.2125975 0.2359634 0.2431135 0.3180258 0.3359708 0.3723813 0.3856344 0.7115536 0.7196948 0.7718637 0.7812847 0.8947694 0.9087828 0.9514827 1.0406062 1.1050346 1.1261478 1.1450452 1.1788116 1.2341241 1.2854129 1.3160880 1.3740950 1.4521044 1.5101407 1.5307274 1.5711740 1.5959765 1.6110158 1.6407155 1.6708509 1.7012620 1.8130295 1.8638253 1.8726139 1.8869885 1.9138985 1.9487322 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.34999999999991 walltime hamilt nach barrier 0.228863000869751 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.66 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.86 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.38095 0.47619 478 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409174 -3.6403605 -3.6334183 -3.6328729 -3.6272402 -3.6271188 -2.1732090 -2.1731850 -2.1731475 -2.1731287 -2.1729030 -2.1728939 -2.1724711 -2.1724587 -2.1717150 -2.1716745 -1.8252392 -0.6269127 -0.6245752 -0.6114650 -0.3853301 -0.3747124 0.0049972 0.0141077 0.1439450 0.1483949 0.1506806 0.1674847 0.1784928 0.1830923 0.1865724 0.2229042 0.2343257 0.2421393 0.3048870 0.3330819 0.3543605 0.3802448 0.7103610 0.7140241 0.7662375 0.7859146 0.8974239 0.9081877 0.9297346 1.0571171 1.0992105 1.1318247 1.1749923 1.2115561 1.2302043 1.3050994 1.3249172 1.3920769 1.4146281 1.4852758 1.5448336 1.5666402 1.6186178 1.6469987 1.6688040 1.6940349 1.7180234 1.7653467 1.8510496 1.8583252 1.8882111 1.9276666 1.9482935 1.9938834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.34999999999991 walltime hamilt nach barrier 0.229068040847778 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.52 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.95 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.80952 0.47619 479 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6396386 -3.6395935 -3.6340346 -3.6339896 -3.6278154 -3.6265835 -2.1734594 -2.1733281 -2.1729683 -2.1729391 -2.1729350 -2.1728715 -2.1723427 -2.1723331 -2.1717467 -2.1716761 -1.8273268 -0.6206042 -0.6181401 -0.6093372 -0.4729998 -0.3915806 0.0380438 0.0630648 0.0835852 0.0903774 0.1213685 0.1605236 0.1732386 0.2216347 0.2475629 0.2616107 0.2639249 0.2715266 0.3917224 0.4297936 0.4780637 0.5519244 0.6987053 0.7191402 0.7561520 0.8210392 0.9005529 0.9129039 0.9202105 0.9677508 0.9848409 0.9914049 1.0547046 1.1019387 1.1549279 1.1862407 1.2102676 1.3375639 1.3537338 1.4111251 1.4498322 1.4588509 1.5475628 1.5583606 1.6283505 1.6737976 1.6915596 1.7181799 1.7998305 1.8230654 1.8788217 1.8874572 1.9156816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.66999999999985 walltime hamilt nach barrier 0.243535995483398 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.30 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.85714 0.47619 480 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401010 -3.6395627 -3.6340545 -3.6335266 -3.6278649 -3.6265370 -2.1734436 -2.1733446 -2.1729581 -2.1729367 -2.1729061 -2.1728738 -2.1723729 -2.1723378 -2.1717687 -2.1716727 -1.8274808 -0.6215640 -0.6149040 -0.6101326 -0.4792330 -0.3925218 0.0323875 0.0610795 0.0825792 0.0927067 0.1147665 0.1698590 0.1794572 0.2247509 0.2521924 0.2669556 0.2695112 0.2937681 0.3690237 0.4368437 0.4952134 0.5435535 0.6998021 0.7241115 0.7505733 0.8100763 0.8700617 0.8911836 0.9106754 0.9726596 0.9835694 1.0089808 1.0535586 1.1129263 1.1747303 1.1837873 1.2367626 1.3358740 1.3620357 1.4074555 1.4570973 1.4637003 1.5189655 1.5474279 1.6240113 1.6559405 1.6750673 1.6843903 1.7688071 1.8024746 1.8275065 1.9163094 1.9572327 1.9991176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.69000000000005 walltime hamilt nach barrier 0.245910882949829 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.04 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.83 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.90476 0.47619 481 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402690 -3.6395449 -3.6340689 -3.6333607 -3.6278821 -3.6265207 -2.1734604 -2.1733589 -2.1729764 -2.1729309 -2.1729005 -2.1728876 -2.1723645 -2.1723586 -2.1717755 -2.1716729 -1.8275340 -0.6219230 -0.6126688 -0.6114800 -0.4813646 -0.3928577 0.0303347 0.0600628 0.0816943 0.0954665 0.1116413 0.1722729 0.1820062 0.2260552 0.2538266 0.2675673 0.2713844 0.3132737 0.3500956 0.4393348 0.5114129 0.5279398 0.7170050 0.7221701 0.7364834 0.8240207 0.8390772 0.8819734 0.9124210 0.9750192 0.9768920 1.0230299 1.0574123 1.1086048 1.1707582 1.1856899 1.2748869 1.3227234 1.3822722 1.3860434 1.4622904 1.4804323 1.4812435 1.5657756 1.6176152 1.6346348 1.6702603 1.6733987 1.7675704 1.7920898 1.8037108 1.9206815 1.9903467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.25000000000000 walltime hamilt nach barrier 0.163978099822998 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2773.44 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.14 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.33333 0.52381 482 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407513 -3.6399886 -3.6337717 -3.6330245 -3.6272628 -3.6270973 -2.1732394 -2.1731998 -2.1731117 -2.1730999 -2.1728962 -2.1728907 -2.1724609 -2.1724373 -2.1717009 -2.1716446 -1.8253976 -0.6277456 -0.6224217 -0.6118856 -0.3914358 -0.3774038 0.0089833 0.0212083 0.1372904 0.1460321 0.1495147 0.1632687 0.1724701 0.1793640 0.1934706 0.2172002 0.2322701 0.2420592 0.3214153 0.3447459 0.3695965 0.3940791 0.7086447 0.7253055 0.7712856 0.7824478 0.9012684 0.9098773 0.9449786 1.0449693 1.0994949 1.1162492 1.1558123 1.1803861 1.2307225 1.2746499 1.3085317 1.3640647 1.3947706 1.4844905 1.5474999 1.5737262 1.6174327 1.6226712 1.6693972 1.6912250 1.7221421 1.7744934 1.8427157 1.8629995 1.8873118 1.9232928 1.9437033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 688 2 allocate phsc 0.0 MB dimensions 688 cputime hamilt nach barrier 1.50000000000000 walltime hamilt nach barrier 0.232788801193237 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.23 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.18 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.38095 0.52381 483 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409208 -3.6400060 -3.6337571 -3.6328603 -3.6272787 -3.6270794 -2.1732118 -2.1731830 -2.1731090 -2.1730949 -2.1728936 -2.1728827 -2.1724531 -2.1724376 -2.1716890 -2.1716387 -1.8253540 -0.6259355 -0.6245497 -0.6118037 -0.3916810 -0.3748615 0.0066649 0.0215266 0.1364729 0.1459342 0.1496585 0.1689049 0.1745497 0.1817273 0.1892365 0.2240149 0.2283011 0.2408434 0.3152247 0.3507464 0.3544662 0.3918765 0.7062407 0.7232097 0.7673174 0.7865981 0.9074688 0.9077429 0.9293731 1.0584829 1.0924680 1.1181160 1.1903030 1.2032408 1.2192473 1.2896015 1.2900088 1.3617543 1.3793380 1.4710041 1.5619722 1.5724211 1.6347927 1.6544694 1.6736618 1.7014403 1.7294767 1.7615378 1.8398956 1.8606604 1.8751563 1.9098273 1.9620996 1.9838732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.65999999999985 walltime hamilt nach barrier 0.247323989868164 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.36 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.66 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.76190 0.52381 484 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6393371 -3.6392721 -3.6343659 -3.6343004 -3.6277445 -3.6266511 -2.1734493 -2.1733194 -2.1729928 -2.1729602 -2.1729332 -2.1728883 -2.1724044 -2.1723718 -2.1717665 -2.1716703 -1.8271176 -0.6218988 -0.6191657 -0.6090325 -0.4634857 -0.3912266 0.0451572 0.0623229 0.0864011 0.0922460 0.1293389 0.1444554 0.1659578 0.2175361 0.2410687 0.2494639 0.2507319 0.2682960 0.4096171 0.4184617 0.4649397 0.5496538 0.7074742 0.7150926 0.7486310 0.8475310 0.8931956 0.9386550 0.9465952 0.9622145 0.9791003 1.0098209 1.0653751 1.0844936 1.1297515 1.1893879 1.2164420 1.3161567 1.3293088 1.3961966 1.4516279 1.4573474 1.5771899 1.5851922 1.6245622 1.6731676 1.7422854 1.7626240 1.8054019 1.8597927 1.8911133 1.8931652 1.9255429 1.9979231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.68000000000006 walltime hamilt nach barrier 0.247730970382690 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.87 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.78 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 823.69 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.20 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.80952 0.52381 485 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399355 -3.6392358 -3.6343894 -3.6337012 -3.6278086 -3.6265897 -2.1734644 -2.1733453 -2.1729774 -2.1729510 -2.1729362 -2.1728817 -2.1724136 -2.1723590 -2.1717628 -2.1716800 -1.8272954 -0.6206052 -0.6180503 -0.6098475 -0.4711361 -0.3921046 0.0397161 0.0620170 0.0828350 0.0933348 0.1215900 0.1571606 0.1735478 0.2216378 0.2470840 0.2562377 0.2677480 0.2750067 0.3857420 0.4261700 0.4761660 0.5424785 0.7104638 0.7240183 0.7598742 0.8163493 0.8908207 0.9174054 0.9294252 0.9549123 0.9941768 0.9972591 1.0583489 1.0947996 1.1603927 1.1866454 1.2217701 1.3188621 1.3552889 1.4096078 1.4496094 1.4687511 1.5494412 1.5610150 1.6277941 1.6561105 1.6919858 1.7193785 1.7744684 1.8363814 1.8485652 1.9327308 1.9427760 1.9975815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.61000000000013 walltime hamilt nach barrier 0.244264841079712 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.85714 0.52381 486 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402655 -3.6392009 -3.6344178 -3.6333716 -3.6278419 -3.6265580 -2.1734487 -2.1733300 -2.1729509 -2.1729449 -2.1729269 -2.1728709 -2.1723967 -2.1723522 -2.1717591 -2.1716719 -1.8273890 -0.6212213 -0.6148251 -0.6115787 -0.4751004 -0.3926206 0.0362584 0.0610058 0.0806928 0.0973566 0.1160902 0.1625251 0.1783006 0.2246487 0.2503823 0.2604528 0.2701600 0.2968171 0.3584026 0.4313493 0.4901752 0.5241903 0.7279202 0.7377082 0.7574653 0.8102173 0.8639651 0.8919899 0.9206473 0.9586480 0.9882853 1.0196350 1.0577277 1.0879383 1.1657067 1.1795696 1.2736298 1.3087135 1.3775327 1.4080457 1.4585131 1.4842804 1.5119289 1.5739943 1.6017003 1.6425598 1.6678924 1.6848716 1.7635285 1.7900979 1.8401257 1.9475025 1.9877319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.39000000000010 walltime hamilt nach barrier 0.191865921020508 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.57 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 782.16 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.59 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.61905 0.33333 0.57143 487 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408322 -3.6395813 -3.6341650 -3.6329371 -3.6273168 -3.6270445 -2.1732363 -2.1731989 -2.1730880 -2.1730791 -2.1728913 -2.1728893 -2.1724637 -2.1724520 -2.1716968 -2.1716407 -1.8255133 -0.6263058 -0.6227764 -0.6122694 -0.3988990 -0.3763856 0.0099235 0.0302972 0.1287281 0.1426814 0.1468092 0.1615224 0.1754319 0.1772677 0.1970353 0.2213126 0.2289928 0.2406602 0.3297741 0.3511689 0.3768379 0.4045381 0.7054509 0.7344801 0.7718792 0.7832670 0.9011266 0.9113755 0.9472504 1.0566649 1.0906713 1.1016570 1.1670231 1.1801345 1.2168644 1.2571932 1.2813013 1.3259579 1.3650006 1.4699163 1.5662897 1.5827184 1.6285002 1.6368553 1.6649064 1.7075258 1.7370593 1.7805203 1.8223054 1.8651031 1.8810490 1.9060109 1.9551519 1.9998468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.68000000000006 walltime hamilt nach barrier 0.243309974670410 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.65 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.71429 0.57143 488 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6389796 -3.6388942 -3.6347508 -3.6346653 -3.6276590 -3.6267299 -2.1733932 -2.1733097 -2.1729874 -2.1729627 -2.1729169 -2.1728800 -2.1724169 -2.1723931 -2.1717558 -2.1716780 -1.8269033 -0.6253470 -0.6179198 -0.6087194 -0.4531987 -0.3910675 0.0480962 0.0616007 0.0926398 0.0951898 0.1281298 0.1382243 0.1578440 0.2133154 0.2335703 0.2376156 0.2392358 0.2651317 0.4119114 0.4274336 0.4542053 0.5466835 0.6891248 0.7281034 0.7476875 0.8728144 0.8832506 0.9278736 0.9525118 0.9738253 0.9897274 1.0574769 1.0705363 1.0729967 1.1166249 1.1921968 1.2382795 1.2719700 1.3133844 1.3717112 1.4489562 1.4553267 1.6122403 1.6176636 1.6209152 1.6917366 1.7747590 1.8070186 1.8233414 1.8536552 1.8979154 1.9299480 1.9377228 1.9918312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.61999999999989 walltime hamilt nach barrier 0.241314888000488 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.93 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.73 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.76190 0.57143 489 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396994 -3.6388548 -3.6347782 -3.6339446 -3.6277370 -3.6266559 -2.1734452 -2.1733051 -2.1729853 -2.1729481 -2.1729322 -2.1728782 -2.1723816 -2.1723705 -2.1717547 -2.1716604 -1.8270865 -0.6217658 -0.6191562 -0.6095249 -0.4618762 -0.3914846 0.0460309 0.0612675 0.0867700 0.0949113 0.1295423 0.1412889 0.1664204 0.2172219 0.2407279 0.2442110 0.2555925 0.2706700 0.4028299 0.4172168 0.4620643 0.5407777 0.7048659 0.7269119 0.7577428 0.8372164 0.8915962 0.9355051 0.9434358 0.9723803 0.9870087 1.0132362 1.0580770 1.0898159 1.1493570 1.1868005 1.2186117 1.2880047 1.3403708 1.3927649 1.4477714 1.4618617 1.5713069 1.5993947 1.6334500 1.6636929 1.7286765 1.7686614 1.7761653 1.8614742 1.8965888 1.9092425 1.9630261 1.9957680 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.71999999999980 walltime hamilt nach barrier 0.248126029968262 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 643.39 Mflops Seclr4(Backtransform (CPU)) : 0.030 284.17 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 1.0 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.80952 0.57143 490 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401858 -3.6388050 -3.6348215 -3.6334618 -3.6277869 -3.6266091 -2.1734725 -2.1733249 -2.1729701 -2.1729525 -2.1729405 -2.1728722 -2.1724222 -2.1723881 -2.1717566 -2.1716816 -1.8272043 -0.6202580 -0.6178509 -0.6112996 -0.4673287 -0.3919042 0.0425418 0.0608432 0.0829885 0.0987290 0.1224823 0.1493743 0.1730819 0.2215628 0.2456094 0.2496862 0.2700335 0.2785973 0.3718752 0.4232152 0.4702968 0.5226074 0.7254745 0.7441550 0.7765823 0.8060597 0.8798696 0.9242692 0.9388858 0.9422158 0.9996641 1.0121094 1.0514218 1.0823557 1.1631349 1.1783313 1.2505047 1.2977131 1.3708688 1.4142942 1.4517291 1.4835838 1.5364731 1.5905777 1.6080104 1.6368473 1.6925663 1.7181653 1.7553034 1.8015368 1.8925340 1.9681915 1.9799692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.62999999999988 walltime hamilt nach barrier 0.244239807128906 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.550 831.52 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.00 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.85714 0.57143 491 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6403530 -3.6387872 -3.6348361 -3.6332947 -3.6278034 -3.6265933 -2.1734709 -2.1733017 -2.1729573 -2.1729531 -2.1729378 -2.1728773 -2.1724029 -2.1723740 -2.1717634 -2.1716711 -1.8272450 -0.6205301 -0.6153104 -0.6131986 -0.4691883 -0.3920753 0.0411229 0.0605072 0.0817014 0.1013817 0.1191879 0.1519420 0.1753731 0.2235005 0.2473479 0.2522017 0.2718083 0.2903402 0.3539669 0.4261435 0.4760460 0.5111835 0.7480523 0.7486401 0.7700886 0.8090849 0.8631234 0.9110180 0.9304281 0.9447274 0.9963822 1.0253610 1.0586793 1.0645309 1.1645806 1.1755943 1.2696446 1.3049125 1.4012255 1.4113483 1.4519276 1.5020791 1.5110663 1.5750959 1.6145179 1.6177313 1.6734402 1.7027066 1.7576008 1.7694246 1.8897185 1.9758056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.49000000000001 walltime hamilt nach barrier 0.232290029525757 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.35 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 708.73 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.97 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 0.61905 492 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6408222 -3.6391130 -3.6346164 -3.6329344 -3.6273684 -3.6269953 -2.1732564 -2.1732099 -2.1730687 -2.1730506 -2.1728917 -2.1728674 -2.1724615 -2.1724371 -2.1716984 -2.1716491 -1.8256738 -0.6249516 -0.6226094 -0.6127960 -0.4070870 -0.3768885 0.0127203 0.0409510 0.1198195 0.1388331 0.1399948 0.1596965 0.1687730 0.1829338 0.2043156 0.2224781 0.2306732 0.2396386 0.3423901 0.3518461 0.3940751 0.4157286 0.7064398 0.7453904 0.7754755 0.7838565 0.8949676 0.9029857 0.9673632 1.0699438 1.0817416 1.0827823 1.1500634 1.1854344 1.1961241 1.2251370 1.2606689 1.2849637 1.3580286 1.4737671 1.5781765 1.5964063 1.6141426 1.6315444 1.6631068 1.6947855 1.7402607 1.8106654 1.8137743 1.8644891 1.8846524 1.9080267 1.9314496 1.9963534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.37999999999988 walltime hamilt nach barrier 0.231647014617920 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 752.12 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 0.61905 493 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6385755 -3.6384691 -3.6351838 -3.6350783 -3.6275634 -3.6268191 -2.1733710 -2.1733242 -2.1730005 -2.1729687 -2.1729156 -2.1728725 -2.1724506 -2.1724080 -2.1717280 -2.1716538 -1.8267031 -0.6285428 -0.6166615 -0.6084264 -0.4425742 -0.3915943 0.0458920 0.0603898 0.0991874 0.1003973 0.1173665 0.1478679 0.1492471 0.2097622 0.2254644 0.2259404 0.2307249 0.2593104 0.4106959 0.4442269 0.4446965 0.5425464 0.6701981 0.7421839 0.7505059 0.8723821 0.8905022 0.9142646 0.9431082 0.9927160 1.0046887 1.0627455 1.0627534 1.1008479 1.1273284 1.1958910 1.2346200 1.2806247 1.2912272 1.3503945 1.4426088 1.4584526 1.6036505 1.6489571 1.6625421 1.7192225 1.7588755 1.8260097 1.8445041 1.8520384 1.8884330 1.8921151 1.9897779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.31999999999994 walltime hamilt nach barrier 0.227056980133057 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.88 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.71429 0.61905 494 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393997 -3.6384290 -3.6352131 -3.6342536 -3.6276533 -3.6267343 -2.1733970 -2.1732939 -2.1729994 -2.1729679 -2.1729186 -2.1728750 -2.1724015 -2.1723935 -2.1717425 -2.1716431 -1.8268726 -0.6251950 -0.6178896 -0.6091953 -0.4518569 -0.3910444 0.0476511 0.0615014 0.0933865 0.0976676 0.1254977 0.1384015 0.1584219 0.2122051 0.2333339 0.2337699 0.2434430 0.2669851 0.4117485 0.4201419 0.4512038 0.5381704 0.6832288 0.7392528 0.7597772 0.8510454 0.8942918 0.9172021 0.9602761 0.9848065 0.9963879 1.0436315 1.0575875 1.1005328 1.1398762 1.1880862 1.2357638 1.2502542 1.3203754 1.3692248 1.4426508 1.4566103 1.6014251 1.6248905 1.6458447 1.6865214 1.7575095 1.7843602 1.8227226 1.8789181 1.8984898 1.9169093 1.9759747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.28999999999996 walltime hamilt nach barrier 0.228394985198975 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.76190 0.61905 495 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400312 -3.6383643 -3.6352702 -3.6336261 -3.6277182 -3.6266732 -2.1734462 -2.1732970 -2.1729864 -2.1729631 -2.1729345 -2.1728796 -2.1724200 -2.1723914 -2.1717480 -2.1716689 -1.8269962 -0.6214522 -0.6188494 -0.6109431 -0.4584162 -0.3909580 0.0462361 0.0614503 0.0884150 0.1004000 0.1302605 0.1338298 0.1666702 0.2164378 0.2394415 0.2397170 0.2587696 0.2726446 0.3866756 0.4158326 0.4554766 0.5205717 0.7047336 0.7552974 0.7836621 0.8156931 0.8939215 0.9216930 0.9458449 0.9841885 1.0006838 1.0144077 1.0358116 1.0989205 1.1585934 1.1822441 1.2299988 1.2788416 1.3584306 1.3985566 1.4539068 1.4708457 1.5565454 1.6178969 1.6336957 1.6510544 1.7024640 1.7443121 1.7769929 1.8332620 1.9369502 1.9527141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.67000000000007 walltime hamilt nach barrier 0.245789051055908 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.50 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.80952 0.61905 496 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403627 -3.6383304 -3.6353002 -3.6332968 -3.6277515 -3.6266415 -2.1734707 -2.1732843 -2.1729708 -2.1729638 -2.1729318 -2.1728824 -2.1724055 -2.1723898 -2.1717661 -2.1716640 -1.8270615 -0.6195981 -0.6176512 -0.6134305 -0.4618086 -0.3910155 0.0446445 0.0611035 0.0858354 0.1043459 0.1245881 0.1384662 0.1710568 0.2202608 0.2431322 0.2446441 0.2691097 0.2784521 0.3593635 0.4203977 0.4576183 0.5051538 0.7312121 0.7627265 0.7909696 0.8136589 0.8765256 0.9251330 0.9383759 0.9507372 1.0069019 1.0221171 1.0330933 1.0805309 1.1620492 1.1726679 1.2453434 1.3128922 1.3987373 1.4213884 1.4516056 1.5015362 1.5269732 1.5783351 1.6068308 1.6220669 1.7093990 1.7179566 1.7382601 1.7894342 1.9428771 1.9945958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.69000000000005 walltime hamilt nach barrier 0.241949081420898 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.61905 0.66667 497 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6381307 -3.6380078 -3.6356513 -3.6355304 -3.6274621 -3.6269175 -2.1733626 -2.1733098 -2.1730243 -2.1729960 -2.1729209 -2.1728687 -2.1724426 -2.1724311 -2.1717315 -2.1716534 -1.8265349 -0.6311924 -0.6155669 -0.6081808 -0.4320448 -0.3933869 0.0426498 0.0541963 0.1042019 0.1080451 0.1158264 0.1405137 0.1581428 0.2070033 0.2143627 0.2174157 0.2246316 0.2518311 0.4125751 0.4350943 0.4609834 0.5366229 0.6580610 0.7540124 0.7563014 0.8632573 0.8949488 0.9065427 0.9354026 0.9999819 1.0227931 1.0462082 1.0652815 1.1145043 1.1436772 1.1690131 1.2685239 1.2716079 1.3069055 1.3621370 1.4401450 1.4625619 1.5904585 1.6710706 1.7037768 1.7250490 1.7382461 1.7674101 1.8143479 1.8476941 1.8730818 1.9480326 1.9920118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.22999999999979 walltime hamilt nach barrier 0.162003993988037 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.01 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.66667 0.66667 498 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6390422 -3.6379673 -3.6356842 -3.6346184 -3.6275598 -3.6268228 -2.1733693 -2.1732961 -2.1730029 -2.1729760 -2.1729118 -2.1728758 -2.1724124 -2.1724101 -2.1717332 -2.1716360 -1.8266727 -0.6283783 -0.6166153 -0.6088872 -0.4414801 -0.3913136 0.0450849 0.0601990 0.1003889 0.1023356 0.1156554 0.1479734 0.1499346 0.2072481 0.2249310 0.2255291 0.2333476 0.2606626 0.4108569 0.4353439 0.4431416 0.5341558 0.6642377 0.7525091 0.7632376 0.8535858 0.8979565 0.9047293 0.9563443 0.9997529 1.0060645 1.0398071 1.0929506 1.0966815 1.1469929 1.1962405 1.2205952 1.2646141 1.3087300 1.3476285 1.4367856 1.4564932 1.6073940 1.6463317 1.6814686 1.7185502 1.7389533 1.8257638 1.8503790 1.8538773 1.8745425 1.9121776 1.9820128 1.9966903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.30999999999995 walltime hamilt nach barrier 0.226390123367310 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.46 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.02 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.71429 0.66667 499 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398052 -3.6378906 -3.6357542 -3.6338609 -3.6276373 -3.6267491 -2.1734022 -2.1732927 -2.1730143 -2.1729793 -2.1729318 -2.1728802 -2.1724157 -2.1724042 -2.1717357 -2.1716480 -1.8267832 -0.6248279 -0.6175906 -0.6105707 -0.4487314 -0.3901993 0.0451065 0.0638665 0.0956846 0.1028745 0.1192110 0.1390461 0.1593594 0.2096685 0.2306023 0.2328271 0.2470865 0.2683197 0.4008305 0.4116963 0.4447343 0.5175240 0.6811528 0.7675378 0.7894039 0.8228651 0.8952666 0.9134835 0.9623800 0.9972570 1.0068394 1.0224625 1.0480379 1.1135572 1.1556340 1.1925827 1.2206759 1.2637407 1.3390025 1.3799713 1.4448338 1.4632627 1.5830150 1.6313647 1.6652281 1.6771049 1.7207896 1.7535698 1.8251401 1.8680480 1.9172565 1.9569952 1.9801008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.68999999999983 walltime hamilt nach barrier 0.242332935333252 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.39 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.76190 0.66667 500 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402926 -3.6378409 -3.6357989 -3.6333773 -3.6276862 -3.6267013 -2.1734274 -2.1732743 -2.1729804 -2.1729696 -2.1729126 -2.1728705 -2.1724044 -2.1723857 -2.1717352 -2.1716450 -1.8268547 -0.6210194 -0.6182615 -0.6131076 -0.4532872 -0.3897268 0.0440390 0.0651904 0.0922088 0.1067727 0.1233028 0.1319395 0.1657352 0.2143646 0.2370800 0.2378636 0.2573824 0.2738833 0.3695343 0.4136797 0.4427233 0.5006714 0.7055654 0.7786850 0.8001870 0.8213727 0.8915515 0.9155530 0.9484470 0.9867608 1.0086009 1.0194686 1.0243360 1.1046407 1.1398221 1.1844154 1.2361034 1.3078594 1.3852966 1.4073341 1.4632506 1.4866508 1.5448228 1.6069961 1.6187215 1.6322501 1.7035257 1.7438906 1.7576781 1.8313526 1.9676328 1.9732702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.56999999999994 walltime hamilt nach barrier 0.244049787521362 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.58 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.21 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.80952 0.66667 501 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6404612 -3.6378238 -3.6358141 -3.6332115 -3.6277028 -3.6266855 -2.1734371 -2.1732264 -2.1729796 -2.1729728 -2.1729132 -2.1728743 -2.1723968 -2.1723878 -2.1717520 -2.1716298 -1.8268794 -0.6188297 -0.6179659 -0.6153810 -0.4548400 -0.3896071 0.0434787 0.0654217 0.0910142 0.1092182 0.1250232 0.1286939 0.1677706 0.2166568 0.2396597 0.2413087 0.2609965 0.2764503 0.3550903 0.4166561 0.4397896 0.4940303 0.7247889 0.7590246 0.8125840 0.8369342 0.8855449 0.9119562 0.9513330 0.9614401 1.0062428 1.0215248 1.0325444 1.0909070 1.1371422 1.1797561 1.2440597 1.3284730 1.4224864 1.4282106 1.4553193 1.5172264 1.5253869 1.5595886 1.5851995 1.6362627 1.7103236 1.7117239 1.7578735 1.8055426 1.9700431 1.9891240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.64999999999986 walltime hamilt nach barrier 0.247159957885742 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.87 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1729.74 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 795.28 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.88 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.57143 0.71429 502 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6376560 -3.6375208 -3.6361454 -3.6360120 -3.6273551 -3.6270239 -2.1733507 -2.1733266 -2.1730561 -2.1730130 -2.1729403 -2.1729020 -2.1724786 -2.1724630 -2.1717554 -2.1716679 -1.8264136 -0.6330959 -0.6147481 -0.6080039 -0.4220336 -0.3969949 0.0397424 0.0471330 0.1101624 0.1136642 0.1199552 0.1319583 0.1688859 0.2028284 0.2047654 0.2103943 0.2215468 0.2441216 0.4108336 0.4317300 0.4759143 0.5282984 0.6550696 0.7570634 0.7705398 0.8588735 0.8877890 0.9041085 0.9295174 0.9975136 1.0285023 1.0312657 1.0787980 1.1205120 1.1367903 1.1448890 1.2703752 1.2899942 1.3549547 1.4139630 1.4405442 1.4717301 1.5693951 1.6508472 1.6924044 1.7004697 1.7237291 1.7571163 1.7698941 1.8518255 1.9054669 1.9358491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.42000000000007 walltime hamilt nach barrier 0.197875976562500 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1678.51 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.61905 0.71429 503 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6386347 -3.6374795 -3.6361810 -3.6350322 -3.6274581 -3.6269203 -2.1733583 -2.1733111 -2.1730174 -2.1729958 -2.1729261 -2.1728721 -2.1724668 -2.1724407 -2.1717300 -2.1716440 -1.8265047 -0.6310231 -0.6155090 -0.6086290 -0.4311514 -0.3929044 0.0421476 0.0532799 0.1057563 0.1091701 0.1153376 0.1413098 0.1580337 0.2019666 0.2177242 0.2178644 0.2253143 0.2527660 0.4112871 0.4334049 0.4536014 0.5280703 0.6532471 0.7656263 0.7669338 0.8512472 0.8915556 0.9031755 0.9478966 1.0019292 1.0171746 1.0452536 1.0819105 1.1099219 1.1475796 1.1775605 1.2575723 1.2716925 1.3185430 1.3601661 1.4355152 1.4581829 1.5958817 1.6749084 1.7063407 1.7086828 1.7409186 1.7763041 1.8203832 1.8596012 1.8700673 1.9370861 1.9725636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.67000000000007 walltime hamilt nach barrier 0.244716882705688 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.65 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.66667 0.71429 504 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6395113 -3.6373931 -3.6362621 -3.6341618 -3.6275469 -3.6268344 -2.1733758 -2.1732905 -2.1730104 -2.1729919 -2.1729314 -2.1728788 -2.1724404 -2.1724171 -2.1717287 -2.1716363 -1.8265841 -0.6279642 -0.6163391 -0.6102211 -0.4386495 -0.3901854 0.0420487 0.0618402 0.1032518 0.1064025 0.1121687 0.1483968 0.1514642 0.2022224 0.2238150 0.2255326 0.2375921 0.2615336 0.4058661 0.4188366 0.4369568 0.5128900 0.6630231 0.7791909 0.7939688 0.8276917 0.8825682 0.9148583 0.9649325 1.0042014 1.0067335 1.0296205 1.0762423 1.1002418 1.1777844 1.2094929 1.2113501 1.2702723 1.3312674 1.3594394 1.4336614 1.4631958 1.5992053 1.6419092 1.6940285 1.7013074 1.7273503 1.7887467 1.8450800 1.8723668 1.8812320 1.9393899 1.9670088 1.9892381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.64999999999986 walltime hamilt nach barrier 0.243999958038330 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.12 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.71429 0.71429 505 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401458 -3.6373305 -3.6363218 -3.6335356 -3.6276107 -3.6267730 -2.1734052 -2.1732645 -2.1730174 -2.1730022 -2.1729251 -2.1728713 -2.1724375 -2.1724204 -2.1717344 -2.1716475 -1.8266430 -0.6242895 -0.6170467 -0.6126953 -0.4439618 -0.3886506 0.0408884 0.0689117 0.0995872 0.1093499 0.1106581 0.1404615 0.1596461 0.2061388 0.2291960 0.2317894 0.2476624 0.2690790 0.3808638 0.4077310 0.4324492 0.4956860 0.6826288 0.7945370 0.8024358 0.8287831 0.8822316 0.9226948 0.9577478 0.9894400 1.0159471 1.0324732 1.0375224 1.1004585 1.1490533 1.2034988 1.2375953 1.2971732 1.3649582 1.3940412 1.4586514 1.4716019 1.5658361 1.6281907 1.6485834 1.6651998 1.6932277 1.7594945 1.7979736 1.8696901 1.9382002 1.9629966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.63999999999987 walltime hamilt nach barrier 0.244427919387817 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.210 1612.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.94 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.76190 0.71429 506 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404786 -3.6372973 -3.6363531 -3.6332079 -3.6276439 -3.6267407 -2.1734136 -2.1732421 -2.1730178 -2.1729909 -2.1729199 -2.1728753 -2.1724311 -2.1724090 -2.1717355 -2.1716366 -1.8266744 -0.6206247 -0.6174433 -0.6156920 -0.4467118 -0.3879921 0.0399308 0.0723900 0.0977493 0.1102649 0.1131336 0.1351247 0.1636519 0.2106187 0.2352628 0.2370179 0.2497300 0.2738066 0.3582684 0.4100404 0.4241290 0.4859093 0.7052354 0.7655024 0.8216593 0.8552431 0.8929396 0.9144722 0.9490050 0.9781506 0.9955351 1.0336412 1.0453033 1.1001371 1.1164469 1.1927523 1.2542341 1.3318761 1.4112010 1.4287613 1.4717645 1.5047149 1.5429833 1.5732146 1.5875264 1.6379117 1.6928424 1.7310206 1.7789407 1.8497911 1.9402387 1.9990420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.1 0.0 Time for overlaps (hamilt, cpu/wall) : 0.1 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 0.350000000000136 walltime hamilt nach barrier 0.166040897369385 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.43 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.55 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.52381 0.76190 507 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6371587 -3.6370176 -3.6366515 -3.6365118 -3.6272451 -3.6271333 -2.1733503 -2.1733273 -2.1730644 -2.1730171 -2.1729434 -2.1729111 -2.1724817 -2.1724681 -2.1717577 -2.1716947 -1.8263502 -0.6341124 -0.6142798 -0.6079112 -0.4129521 -0.4027640 0.0354824 0.0464593 0.1155476 0.1169786 0.1238420 0.1241952 0.1799799 0.1913740 0.2037011 0.2057664 0.2219072 0.2373798 0.4019765 0.4371136 0.4891326 0.5173583 0.6613375 0.7592337 0.7842244 0.8612932 0.8781769 0.9062260 0.9205448 0.9811990 1.0193043 1.0196427 1.0918627 1.1177607 1.1251285 1.1412225 1.2922639 1.2937671 1.4344116 1.4426948 1.4522263 1.4955749 1.5293590 1.6027520 1.6595568 1.6694200 1.6927789 1.7490658 1.7901028 1.8572420 1.9223088 1.9462730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.42000000000007 walltime hamilt nach barrier 0.194435119628906 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 758.96 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.57143 0.76190 508 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6381861 -3.6369771 -3.6366906 -3.6354857 -3.6273518 -3.6270254 -2.1733430 -2.1733209 -2.1730443 -2.1730058 -2.1729293 -2.1728869 -2.1724702 -2.1724590 -2.1717474 -2.1716585 -1.8263836 -0.6329252 -0.6146828 -0.6084428 -0.4212757 -0.3963837 0.0396680 0.0457131 0.1115810 0.1141873 0.1205556 0.1328605 0.1682936 0.1954561 0.2111898 0.2119015 0.2210262 0.2447092 0.4071337 0.4326889 0.4681798 0.5193706 0.6520440 0.7683638 0.7805506 0.8501414 0.8866701 0.8982061 0.9385630 0.9957833 1.0141977 1.0492014 1.0805468 1.1202626 1.1295006 1.1633252 1.2669268 1.2967487 1.3595977 1.4114694 1.4404498 1.4640289 1.5778106 1.6453127 1.6777756 1.7089364 1.7247215 1.7639979 1.7794822 1.8669125 1.8976195 1.9233125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.58999999999992 walltime hamilt nach barrier 0.241846084594727 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.93 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.86 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.61905 0.76190 509 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6391572 -3.6368838 -3.6367826 -3.6345214 -3.6274493 -3.6269288 -2.1733522 -2.1732882 -2.1730274 -2.1730103 -2.1729178 -2.1728829 -2.1724503 -2.1724339 -2.1717273 -2.1716395 -1.8264167 -0.6305744 -0.6152583 -0.6099270 -0.4285618 -0.3915407 0.0395345 0.0529721 0.1094309 0.1107233 0.1159079 0.1433232 0.1578889 0.1947339 0.2185572 0.2195683 0.2290548 0.2532431 0.4044254 0.4269149 0.4377609 0.5060347 0.6538387 0.7885445 0.7975179 0.8320878 0.8730555 0.9110207 0.9570680 1.0012150 1.0164510 1.0389782 1.0735805 1.1020434 1.1657750 1.2101716 1.2536533 1.2821522 1.3427698 1.3648185 1.4315538 1.4629898 1.5936601 1.6692021 1.6821734 1.7080529 1.7491935 1.7755357 1.8157199 1.8579685 1.8840081 1.9485201 1.9533556 1.9930012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.62000000000012 walltime hamilt nach barrier 0.240467071533203 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.66 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.86 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.66667 0.76190 510 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399232 -3.6368560 -3.6368083 -3.6337654 -3.6275256 -3.6268539 -2.1733695 -2.1732505 -2.1730288 -2.1730092 -2.1729330 -2.1728808 -2.1724404 -2.1724192 -2.1717316 -2.1716365 -1.8264452 -0.6273403 -0.6158575 -0.6122909 -0.4341926 -0.3883523 0.0375151 0.0643977 0.1043929 0.1107071 0.1127361 0.1494838 0.1529634 0.1968738 0.2226142 0.2254177 0.2405093 0.2619331 0.3896994 0.4065280 0.4252709 0.4892904 0.6668955 0.7978045 0.8115304 0.8355745 0.8710221 0.9197604 0.9611104 1.0004245 1.0077524 1.0472083 1.0558457 1.0778261 1.1937363 1.2193328 1.2446326 1.2941624 1.3547430 1.3799776 1.4387254 1.4725650 1.5800490 1.6352480 1.6769369 1.6968615 1.7186015 1.7711202 1.8143533 1.8678652 1.9093241 1.9577055 1.9718164 1.9936196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.66000000000008 walltime hamilt nach barrier 0.244302034378052 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.78 Mflops Seclr4(Backtransform (CPU)) : 0.010 821.14 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.71429 0.76190 511 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404139 -3.6369025 -3.6367609 -3.6332833 -3.6275745 -3.6268060 -2.1733613 -2.1732318 -2.1730354 -2.1730061 -2.1729304 -2.1728692 -2.1724327 -2.1723959 -2.1717196 -2.1716404 -1.8264643 -0.6236522 -0.6163135 -0.6153305 -0.4377414 -0.3866191 0.0358087 0.0756763 0.0990983 0.1063700 0.1164018 0.1432256 0.1590048 0.2022970 0.2282666 0.2302261 0.2441685 0.2690206 0.3649395 0.4007092 0.4145687 0.4780256 0.6871115 0.7741711 0.8212878 0.8677429 0.8835568 0.9243405 0.9507974 0.9812659 1.0048632 1.0392833 1.0662942 1.0695484 1.1532655 1.2134861 1.2660512 1.3278074 1.3931873 1.4178400 1.4757421 1.4813584 1.5568716 1.6046367 1.6229633 1.6494836 1.6820079 1.7531616 1.7992243 1.8755827 1.9328726 1.9905598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.56999999999994 walltime hamilt nach barrier 0.244395971298218 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 406.87 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.76190 0.76190 512 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6405826 -3.6369196 -3.6367443 -3.6331193 -3.6275917 -3.6267892 -2.1733668 -2.1732245 -2.1730321 -2.1730046 -2.1729290 -2.1728774 -2.1724299 -2.1724059 -2.1717081 -2.1716342 -1.8264711 -0.6209303 -0.6178294 -0.6164666 -0.4389527 -0.3860798 0.0351561 0.0817045 0.0955777 0.1045908 0.1184598 0.1405622 0.1608228 0.2054170 0.2319452 0.2370405 0.2383788 0.2719223 0.3546953 0.4043459 0.4044648 0.4744414 0.7003213 0.7588149 0.8249771 0.8809147 0.9019662 0.9219607 0.9399985 0.9800071 0.9860013 1.0453649 1.0639559 1.0780996 1.1334932 1.2047961 1.2759047 1.3421768 1.4111033 1.4605702 1.4797982 1.5168756 1.5469673 1.5572821 1.5777833 1.6343693 1.6828808 1.7254982 1.7992039 1.8948326 1.9102743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.52000000000021 walltime hamilt nach barrier 0.240789175033569 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.36 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.27 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.47619 0.80952 513 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6371577 -3.6370183 -3.6366515 -3.6365124 -3.6272448 -3.6271331 -2.1733552 -2.1733471 -2.1730358 -2.1730056 -2.1729438 -2.1729146 -2.1724848 -2.1724636 -2.1717615 -2.1717011 -1.8263503 -0.6341673 -0.6141950 -0.6079125 -0.4110355 -0.4048383 0.0327888 0.0516187 0.1125383 0.1163230 0.1245564 0.1252603 0.1800491 0.1912911 0.2046403 0.2054408 0.2248640 0.2326041 0.3922170 0.4456823 0.4975349 0.5069230 0.6754105 0.7604232 0.7947192 0.8711583 0.8721282 0.9091893 0.9122838 0.9556325 1.0021680 1.0118960 1.0750926 1.0955389 1.1392808 1.1683302 1.3046016 1.3312202 1.4124407 1.4458299 1.4934378 1.5202301 1.5309413 1.5748734 1.6326509 1.6412283 1.6828855 1.7391999 1.8034987 1.8576508 1.9336998 1.9713192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.41000000000008 walltime hamilt nach barrier 0.234256982803345 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 765.49 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.69 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.52381 0.80952 514 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6377050 -3.6372022 -3.6364697 -3.6359681 -3.6272428 -3.6271336 -2.1733396 -2.1733262 -2.1730513 -2.1730087 -2.1729274 -2.1729022 -2.1724755 -2.1724647 -2.1717509 -2.1716785 -1.8263202 -0.6339439 -0.6142083 -0.6083456 -0.4122532 -0.4021026 0.0349457 0.0455723 0.1157380 0.1184166 0.1248222 0.1252258 0.1783418 0.1875422 0.2074349 0.2077057 0.2212158 0.2376280 0.3981864 0.4382178 0.4815181 0.5079712 0.6602315 0.7697674 0.7945812 0.8525166 0.8838864 0.8924493 0.9292865 0.9762692 1.0007751 1.0429632 1.0921126 1.1160562 1.1317910 1.1475782 1.2858473 1.3096648 1.4299974 1.4446389 1.4506708 1.4952476 1.5363929 1.5961927 1.6552396 1.6620853 1.7043376 1.7536076 1.7972302 1.8758038 1.8972367 1.9456220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.30999999999995 walltime hamilt nach barrier 0.226217985153198 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.12 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.57143 0.80952 515 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6387508 -3.6373030 -3.6363715 -3.6349322 -3.6273455 -3.6270301 -2.1733353 -2.1732885 -2.1730531 -2.1730162 -2.1729218 -2.1728978 -2.1724627 -2.1724504 -2.1717319 -2.1716410 -1.8262961 -0.6324541 -0.6144523 -0.6097153 -0.4188740 -0.3948268 0.0383364 0.0433378 0.1147543 0.1160230 0.1227813 0.1352650 0.1668493 0.1875700 0.2132948 0.2178521 0.2213608 0.2448353 0.3991258 0.4289496 0.4500941 0.4966314 0.6545142 0.7930168 0.8024614 0.8377334 0.8677268 0.9044304 0.9470984 0.9883481 1.0081814 1.0562664 1.0722908 1.1118561 1.1476538 1.1959975 1.2704450 1.3156967 1.3694555 1.4116742 1.4458921 1.4618443 1.5820418 1.6329712 1.6685991 1.6974754 1.7307504 1.7787453 1.7874598 1.8509464 1.8988115 1.9464451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.35000000000014 walltime hamilt nach barrier 0.225142002105713 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.93 Mflops Seclr4(Backtransform (CPU)) : 0.010 847.73 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.61905 0.80952 516 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396318 -3.6373888 -3.6362872 -3.6340634 -3.6274329 -3.6269427 -2.1733471 -2.1732501 -2.1730477 -2.1730270 -2.1729263 -2.1728829 -2.1724513 -2.1724366 -2.1717270 -2.1716322 -1.8262789 -0.6298874 -0.6148358 -0.6119466 -0.4243732 -0.3894453 0.0352009 0.0526147 0.1103069 0.1168600 0.1187941 0.1458668 0.1581476 0.1880105 0.2183415 0.2196460 0.2338559 0.2533149 0.3908393 0.4126876 0.4224626 0.4809525 0.6602278 0.7956959 0.8143152 0.8467476 0.8659367 0.9118042 0.9576649 0.9893419 1.0228719 1.0465528 1.0558187 1.0870541 1.1958955 1.2468144 1.2628051 1.3048268 1.3615740 1.3827760 1.4312787 1.4718655 1.5784295 1.6519820 1.6729750 1.7171717 1.7553823 1.7591381 1.7958432 1.8378562 1.9097026 1.9480815 1.9670502 1.9985729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.27999999999997 walltime hamilt nach barrier 0.226998805999756 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.66667 0.80952 517 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402682 -3.6374515 -3.6362262 -3.6334394 -3.6274957 -3.6268803 -2.1733387 -2.1732383 -2.1730593 -2.1730205 -2.1729393 -2.1728728 -2.1724589 -2.1724422 -2.1717272 -2.1716406 -1.8262682 -0.6265679 -0.6152228 -0.6148836 -0.4282897 -0.3860396 0.0321544 0.0654746 0.1030799 0.1146858 0.1199922 0.1518353 0.1539392 0.1923384 0.2202296 0.2250210 0.2411083 0.2618091 0.3713704 0.3947244 0.4081063 0.4691967 0.6756921 0.7785114 0.8177226 0.8738717 0.8796197 0.9170589 0.9563955 0.9916183 1.0004205 1.0497310 1.0552127 1.0816838 1.1997899 1.2374837 1.2762300 1.3257685 1.3792886 1.4078281 1.4504328 1.4815769 1.5637574 1.6180365 1.6724234 1.6806104 1.6928155 1.7635942 1.8085099 1.8550426 1.9327394 1.9641800 1.9797803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.68000000000006 walltime hamilt nach barrier 0.248440980911255 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 735.30 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.08 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.71429 0.80952 518 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406032 -3.6374848 -3.6361948 -3.6331128 -3.6275292 -3.6268487 -2.1733468 -2.1732339 -2.1730734 -2.1730374 -2.1729583 -2.1728830 -2.1724500 -2.1724348 -2.1717338 -2.1716554 -1.8262631 -0.6230661 -0.6181560 -0.6154453 -0.4303232 -0.3844266 0.0304736 0.0780248 0.0942487 0.1121562 0.1228691 0.1480590 0.1576204 0.1983844 0.2243408 0.2281081 0.2395461 0.2677168 0.3562246 0.3879328 0.3972567 0.4636244 0.6927452 0.7610084 0.8171344 0.8884910 0.8988225 0.9294668 0.9434511 0.9824011 0.9934403 1.0302033 1.0620762 1.1090048 1.1642940 1.2240657 1.2928945 1.3450059 1.4022167 1.4554778 1.4856704 1.4978500 1.5676288 1.5790394 1.5962087 1.6410112 1.6757300 1.7359470 1.8127959 1.8828984 1.9508386 1.9881237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.24000000000001 walltime hamilt nach barrier 0.158458948135376 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 765.49 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.69 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.42857 0.85714 519 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6376542 -3.6375210 -3.6361453 -3.6360133 -3.6273554 -3.6270233 -2.1733693 -2.1733368 -2.1730200 -2.1729942 -2.1729437 -2.1729115 -2.1724743 -2.1724526 -2.1717585 -2.1716981 -1.8264139 -0.6332532 -0.6144860 -0.6080057 -0.4209826 -0.3984451 0.0334243 0.0608162 0.1048540 0.1096057 0.1228154 0.1326772 0.1689608 0.2027353 0.2069259 0.2102864 0.2274944 0.2323669 0.3850743 0.4551750 0.4851159 0.5135744 0.6944374 0.7606978 0.7976574 0.8724505 0.8879440 0.8995588 0.9216835 0.9269121 0.9884483 1.0079885 1.0478779 1.0647864 1.1643846 1.2014346 1.3176731 1.3496514 1.3744506 1.4497525 1.4619292 1.5117991 1.5559535 1.5920487 1.6231392 1.6594971 1.6922946 1.7427247 1.8016179 1.8552970 1.9462781 1.9521683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.35999999999990 walltime hamilt nach barrier 0.229837894439697 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.12 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.47619 0.85714 520 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6377040 -3.6372025 -3.6364681 -3.6359690 -3.6272432 -3.6271333 -2.1733473 -2.1733132 -2.1730275 -2.1730097 -2.1729174 -2.1729060 -2.1724713 -2.1724593 -2.1717381 -2.1716968 -1.8263203 -0.6340035 -0.6141164 -0.6083461 -0.4102545 -0.4042623 0.0319292 0.0511015 0.1128752 0.1174191 0.1246213 0.1274178 0.1783587 0.1877452 0.2072481 0.2083278 0.2243992 0.2323555 0.3891941 0.4462404 0.4905854 0.4968731 0.6759510 0.7706891 0.8061778 0.8570211 0.8811374 0.8921942 0.9219608 0.9498944 0.9837737 1.0383077 1.0755746 1.1037725 1.1396470 1.1696732 1.3032621 1.3429896 1.4093430 1.4398730 1.5081141 1.5207858 1.5324327 1.5655500 1.6207305 1.6432827 1.6956134 1.7437133 1.8040589 1.8746843 1.9128573 1.9662195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.39999999999986 walltime hamilt nach barrier 0.229787111282349 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 746.01 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.57 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.52381 0.85714 521 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6382986 -3.6378122 -3.6358676 -3.6353839 -3.6272397 -3.6271342 -2.1733229 -2.1732902 -2.1730343 -2.1730139 -2.1729108 -2.1728917 -2.1724633 -2.1724467 -2.1717312 -2.1716576 -1.8262330 -0.6334618 -0.6139890 -0.6096054 -0.4099947 -0.4003832 0.0337675 0.0425968 0.1173510 0.1221334 0.1275546 0.1279079 0.1746327 0.1810167 0.2115922 0.2143454 0.2196794 0.2374147 0.3911995 0.4343541 0.4629881 0.4849013 0.6640946 0.7933898 0.8106377 0.8423369 0.8644726 0.9009177 0.9367688 0.9632407 0.9929452 1.0688239 1.0872632 1.1092338 1.1458516 1.1715823 1.2879922 1.3302464 1.4252925 1.4509886 1.4536388 1.4975837 1.5521308 1.5759331 1.6502870 1.6617718 1.7087826 1.7722039 1.8040457 1.8563649 1.8969104 1.9578988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.72000000000003 walltime hamilt nach barrier 0.245079994201660 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.57143 0.85714 522 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6392766 -3.6379096 -3.6357763 -3.6344221 -3.6273352 -3.6270383 -2.1733167 -2.1732626 -2.1730606 -2.1730266 -2.1729226 -2.1729037 -2.1724502 -2.1724466 -2.1717340 -2.1716372 -1.8261590 -0.6317240 -0.6140770 -0.6116977 -0.4149289 -0.3924656 0.0348045 0.0409219 0.1171420 0.1219937 0.1265304 0.1386131 0.1653617 0.1804290 0.2159047 0.2165593 0.2271290 0.2445964 0.3865690 0.4177846 0.4292981 0.4707107 0.6625861 0.7938867 0.8090958 0.8603471 0.8638008 0.9073269 0.9506699 0.9631123 1.0284426 1.0558062 1.0648043 1.0976298 1.1792645 1.2332480 1.2869169 1.3361905 1.3822179 1.4171025 1.4471705 1.4704518 1.5712525 1.6323299 1.6599160 1.6904575 1.7385063 1.7838667 1.7929247 1.8157371 1.9225405 1.9652126 1.9780841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.66000000000008 walltime hamilt nach barrier 0.244185924530029 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.61905 0.85714 523 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400451 -3.6379871 -3.6357049 -3.6336683 -3.6274114 -3.6269617 -2.1733167 -2.1732403 -2.1730825 -2.1730342 -2.1729379 -2.1728875 -2.1724473 -2.1724454 -2.1717280 -2.1716335 -1.8261032 -0.6290232 -0.6144967 -0.6142776 -0.4187696 -0.3868342 0.0297624 0.0508636 0.1126750 0.1226957 0.1248029 0.1484285 0.1596000 0.1825092 0.2151997 0.2205949 0.2374127 0.2530408 0.3732600 0.3951920 0.4054065 0.4591868 0.6721197 0.7768007 0.8109862 0.8759739 0.8822680 0.9128786 0.9492906 0.9779342 1.0171582 1.0537324 1.0714730 1.0824061 1.2188012 1.2685241 1.2887423 1.3358538 1.3736316 1.4120394 1.4362209 1.4807630 1.5630453 1.6325043 1.6692205 1.7256923 1.7333205 1.7564741 1.7814744 1.8327937 1.9127042 1.9584243 1.9682118 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.47000000000003 walltime hamilt nach barrier 0.210257053375244 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.04 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.83 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.66667 0.85714 524 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405380 -3.6380362 -3.6356596 -3.6331885 -3.6274597 -3.6269140 -2.1733177 -2.1732352 -2.1731041 -2.1730349 -2.1729621 -2.1728815 -2.1724587 -2.1724393 -2.1717284 -2.1716430 -1.8260687 -0.6257293 -0.6177641 -0.6144742 -0.4212001 -0.3835515 0.0264833 0.0618289 0.1062103 0.1200674 0.1270589 0.1542095 0.1563165 0.1890207 0.2150231 0.2242502 0.2401308 0.2610076 0.3588521 0.3774510 0.3903880 0.4524224 0.6877870 0.7633824 0.8084164 0.8780149 0.8958688 0.9313858 0.9478286 0.9766174 1.0034371 1.0368875 1.0714985 1.1254430 1.2060073 1.2526192 1.3000004 1.3510186 1.3889973 1.4444520 1.4684838 1.4873858 1.5663744 1.6052742 1.6476332 1.6664495 1.6852660 1.7442985 1.8258291 1.8534929 1.9331088 1.9662358 1.9925502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 706 2 allocate phsc 0.0 MB dimensions 706 cputime hamilt nach barrier 1.64000000000010 walltime hamilt nach barrier 0.246500015258789 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2069.98 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 781.99 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.67 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.71429 0.85714 525 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6407075 -3.6380530 -3.6356438 -3.6330248 -3.6274769 -3.6268974 -2.1733269 -2.1732449 -2.1731053 -2.1730509 -2.1729648 -2.1728781 -2.1724735 -2.1724700 -2.1717264 -2.1716647 -1.8260571 -0.6231454 -0.6203253 -0.6145522 -0.4220316 -0.3824837 0.0253622 0.0673333 0.1024820 0.1189096 0.1282170 0.1550718 0.1559152 0.1937178 0.2151321 0.2256343 0.2385703 0.2646185 0.3536457 0.3708800 0.3843996 0.4502152 0.6968321 0.7569175 0.8064872 0.8747352 0.9058449 0.9389338 0.9452212 0.9779259 0.9969276 1.0245509 1.0834991 1.1498511 1.1838975 1.2367024 1.3144673 1.3509370 1.3980832 1.4573482 1.4893545 1.5395810 1.5541725 1.5931473 1.6024219 1.6306465 1.6716951 1.7371167 1.8202729 1.8811118 1.9684510 1.9707258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.69000000000005 walltime hamilt nach barrier 0.249027013778687 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.22 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 765.91 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.68 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.38095 0.90476 526 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6381307 -3.6380091 -3.6356527 -3.6355328 -3.6274631 -3.6269193 -2.1733857 -2.1733327 -2.1730139 -2.1730002 -2.1729709 -2.1729121 -2.1724802 -2.1724466 -2.1717652 -2.1717036 -1.8265353 -0.6314302 -0.6151108 -0.6081835 -0.4324035 -0.3934918 0.0368150 0.0722354 0.0942473 0.1037605 0.1192727 0.1411698 0.1582175 0.2106725 0.2142469 0.2173575 0.2287526 0.2374748 0.3826011 0.4649233 0.4673750 0.5226618 0.7130507 0.7602779 0.7931003 0.8734762 0.8913864 0.9093726 0.9100689 0.9337655 0.9816714 1.0051800 1.0192582 1.0398602 1.1648136 1.2328068 1.2917534 1.3446951 1.4051016 1.4162682 1.4567411 1.5231649 1.5500390 1.5501853 1.6441549 1.6808188 1.7504762 1.7612897 1.7971332 1.8560761 1.9071542 1.9198551 1.9916038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.66999999999985 walltime hamilt nach barrier 0.242254018783569 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5667.81 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 795.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.12 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.42857 0.90476 527 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6381854 -3.6369762 -3.6366903 -3.6354868 -3.6273528 -3.6270253 -2.1733468 -2.1733128 -2.1730163 -2.1730027 -2.1729246 -2.1729073 -2.1724717 -2.1724470 -2.1717406 -2.1716922 -1.8263838 -0.6330958 -0.6143990 -0.6084449 -0.4202158 -0.3978497 0.0323676 0.0605130 0.1051726 0.1109093 0.1229814 0.1343546 0.1683395 0.1963514 0.2111096 0.2134348 0.2277415 0.2311516 0.3830033 0.4551993 0.4768794 0.5050677 0.6961920 0.7713838 0.8094407 0.8650316 0.8765129 0.8994629 0.9136319 0.9304820 0.9719299 1.0364173 1.0489332 1.0749624 1.1633236 1.2010683 1.3191722 1.3424365 1.3869789 1.4451915 1.4634100 1.5227265 1.5536946 1.5819127 1.6257451 1.6586807 1.7085374 1.7404698 1.8002635 1.8667557 1.9265924 1.9537030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.64999999999986 walltime hamilt nach barrier 0.242923021316528 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.88 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.39 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.47619 0.90476 528 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6382981 -3.6378128 -3.6358658 -3.6353849 -3.6272409 -3.6271332 -2.1733152 -2.1732986 -2.1730233 -2.1730161 -2.1729124 -2.1728964 -2.1724620 -2.1724518 -2.1717399 -2.1716630 -1.8262331 -0.6335212 -0.6138970 -0.6096070 -0.4082763 -0.4022326 0.0300365 0.0483808 0.1149056 0.1205125 0.1269395 0.1312082 0.1744948 0.1815210 0.2115202 0.2145385 0.2230830 0.2317107 0.3839138 0.4419558 0.4707184 0.4753854 0.6806140 0.7934718 0.8216407 0.8384737 0.8641557 0.9036484 0.9260684 0.9356765 0.9806582 1.0748600 1.0762891 1.1195041 1.1448369 1.1679205 1.3058755 1.3557782 1.4073118 1.4369823 1.5170577 1.5207220 1.5451582 1.5579046 1.6165314 1.6454120 1.7065079 1.7685978 1.8000089 1.8656151 1.9024576 1.9719901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.63999999999987 walltime hamilt nach barrier 0.244550943374634 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 621.67 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.57 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 1.0 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.52381 0.90476 529 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6388642 -3.6384050 -3.6352883 -3.6348335 -3.6272361 -3.6271364 -2.1733046 -2.1732764 -2.1730508 -2.1730371 -2.1729083 -2.1729052 -2.1724487 -2.1724484 -2.1717359 -2.1716543 -1.8260963 -0.6327084 -0.6136421 -0.6115685 -0.4062945 -0.3977292 0.0317529 0.0378397 0.1208513 0.1279450 0.1315447 0.1320263 0.1706075 0.1746663 0.2158610 0.2168399 0.2213511 0.2369842 0.3806276 0.4228491 0.4405194 0.4592604 0.6726943 0.7926388 0.8040726 0.8593891 0.8700721 0.9107998 0.9307261 0.9473109 1.0160652 1.0770291 1.0850191 1.0969377 1.1679264 1.2078274 1.3018892 1.3460010 1.4252986 1.4539225 1.4615115 1.5025926 1.5550458 1.5759130 1.6437901 1.6635976 1.7168331 1.7844487 1.8085593 1.8324115 1.9068691 1.9725862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.35000000000014 walltime hamilt nach barrier 0.232162952423096 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.65 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.57143 0.90476 530 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6397488 -3.6384956 -3.6352069 -3.6339676 -3.6273222 -3.6270485 -2.1732991 -2.1732551 -2.1730625 -2.1730481 -2.1729191 -2.1728913 -2.1724446 -2.1724383 -2.1717375 -2.1716346 -1.8259843 -0.6307990 -0.6141999 -0.6135906 -0.4096395 -0.3894997 0.0293718 0.0380795 0.1216239 0.1284321 0.1321015 0.1425023 0.1649889 0.1744561 0.2128508 0.2182250 0.2326003 0.2442211 0.3703964 0.3981783 0.4100861 0.4485376 0.6758300 0.7713781 0.8025445 0.8707753 0.8931744 0.9112175 0.9278777 0.9765602 1.0360220 1.0690435 1.0711146 1.0860318 1.2070745 1.2677771 1.3114343 1.3517970 1.3953033 1.4278969 1.4504185 1.4842654 1.5617910 1.6287170 1.6483743 1.6970861 1.7398677 1.7782557 1.7890321 1.8161400 1.9267897 1.9494409 1.9902972 1.9974298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.24000000000001 walltime hamilt nach barrier 0.224039077758789 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.23 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.62 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.61905 0.90476 531 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403887 -3.6385599 -3.6351494 -3.6333449 -3.6273842 -3.6269852 -2.1732973 -2.1732179 -2.1730957 -2.1730333 -2.1729376 -2.1728797 -2.1724578 -2.1724464 -2.1717276 -2.1716353 -1.8259052 -0.6280589 -0.6173256 -0.6136475 -0.4120292 -0.3839864 0.0237910 0.0466284 0.1183704 0.1275785 0.1320585 0.1505903 0.1633854 0.1787714 0.2096787 0.2211605 0.2392988 0.2525373 0.3580211 0.3735362 0.3880874 0.4409600 0.6877116 0.7596312 0.8000243 0.8724762 0.8914211 0.9219390 0.9353348 0.9922321 1.0148116 1.0586139 1.0790626 1.1256820 1.2332916 1.2838858 1.3091423 1.3652994 1.3767108 1.4380806 1.4561231 1.4886165 1.5625114 1.6241367 1.6586000 1.7057343 1.7319761 1.7388499 1.8000212 1.8391474 1.9060820 1.9456607 1.9707086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.25999999999999 walltime hamilt nach barrier 0.224880933761597 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.66667 0.90476 532 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6407248 -3.6385940 -3.6351196 -3.6330192 -3.6274165 -3.6269528 -2.1732826 -2.1732300 -2.1731176 -2.1730369 -2.1729600 -2.1728756 -2.1724567 -2.1724375 -2.1717043 -2.1716253 -1.8258645 -0.6249599 -0.6205821 -0.6137092 -0.4132730 -0.3812610 0.0209554 0.0534061 0.1146964 0.1259261 0.1328323 0.1539426 0.1632287 0.1865882 0.2064235 0.2232333 0.2394169 0.2592732 0.3531941 0.3573941 0.3740186 0.4369954 0.6990610 0.7565241 0.7973572 0.8582186 0.8976728 0.9264960 0.9445570 0.9836281 1.0141418 1.0437859 1.1014099 1.1758936 1.2150796 1.2596954 1.3212841 1.3602873 1.3841677 1.4482606 1.4897453 1.5167791 1.5962915 1.6020512 1.6271336 1.6561207 1.6743369 1.7462469 1.8313515 1.8681271 1.9144423 1.9502446 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 708 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 708 128 allocate hpanel 0.7 MB dimensions 708 128 allocate spanelus 0.7 MB dimensions 708 128 allocate slen 0.7 MB dimensions 708 128 allocate x2 0.7 MB dimensions 708 128 allocate legendre 9.0 MB dimensions 708 13 128 allocate al,bl (row) 0.2 MB dimensions 708 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 708 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 708 2 allocate phsc 0.0 MB dimensions 708 cputime hamilt nach barrier 1.75000000000000 walltime hamilt nach barrier 0.250380039215088 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3943.28 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1971.64 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 802.02 Mflops Seclr4(Backtransform (CPU)) : 0.010 852.15 Mflops TIME HAMILT (CPU) = 1.8, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 0.95238 533 MATRIX SIZE 708 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6385761 -3.6384705 -3.6351854 -3.6350809 -3.6275646 -3.6268210 -2.1734214 -2.1733482 -2.1730018 -2.1729866 -2.1729763 -2.1729074 -2.1724812 -2.1724346 -2.1717685 -2.1717116 -1.8267037 -0.6288232 -0.6159996 -0.6084297 -0.4445064 -0.3900070 0.0413646 0.0802453 0.0839238 0.0988821 0.1202042 0.1479629 0.1497925 0.2140348 0.2253809 0.2258187 0.2331873 0.2430396 0.3863986 0.4484688 0.4744838 0.5308738 0.7214319 0.7591620 0.7889759 0.8708001 0.8742092 0.9169148 0.9342023 0.9480800 0.9817571 0.9929839 0.9974131 1.0349765 1.1158646 1.2544736 1.2981641 1.3169478 1.4001621 1.4376139 1.4743858 1.5013961 1.5177750 1.5702151 1.6424508 1.6858121 1.7378829 1.7951795 1.8525810 1.8533498 1.8647435 1.8895315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.62000000000012 walltime hamilt nach barrier 0.245306015014648 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.22 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.25 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.38095 0.95238 534 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6386353 -3.6374792 -3.6361808 -3.6350338 -3.6274597 -3.6269214 -2.1733476 -2.1733056 -2.1730147 -2.1730088 -2.1729344 -2.1729132 -2.1724736 -2.1724315 -2.1717484 -2.1716901 -1.8265051 -0.6312808 -0.6150147 -0.6086329 -0.4315958 -0.3929254 0.0356014 0.0723176 0.0944805 0.1053261 0.1188176 0.1427545 0.1580896 0.2042002 0.2176793 0.2206999 0.2287553 0.2365413 0.3815023 0.4588667 0.4650813 0.5141553 0.7159019 0.7717999 0.8026281 0.8710358 0.8743988 0.8959657 0.9182572 0.9295232 0.9663770 1.0222819 1.0385804 1.0505427 1.1635025 1.2317378 1.2887748 1.3366470 1.4063474 1.4303727 1.4518114 1.5354543 1.5449092 1.5483691 1.6447111 1.6960875 1.7419089 1.7600133 1.8043638 1.8592435 1.8943873 1.9248319 1.9950630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.28999999999996 walltime hamilt nach barrier 0.170320987701416 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.42857 0.95238 535 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6387505 -3.6373034 -3.6363687 -3.6349332 -3.6273467 -3.6270288 -2.1733352 -2.1732803 -2.1730257 -2.1730023 -2.1729161 -2.1729053 -2.1724460 -2.1724394 -2.1717333 -2.1716663 -1.8262964 -0.6326249 -0.6141676 -0.6097212 -0.4180587 -0.3959654 0.0298563 0.0579379 0.1072799 0.1146924 0.1243266 0.1382391 0.1667788 0.1887535 0.2132520 0.2209660 0.2273451 0.2291950 0.3795825 0.4488428 0.4579726 0.4852371 0.7014759 0.7949874 0.8253427 0.8350836 0.8652743 0.9060418 0.9099500 0.9224473 0.9754311 1.0540474 1.0767501 1.1057735 1.1542002 1.1942285 1.3215272 1.3363794 1.3905424 1.4456415 1.4611049 1.5267013 1.5751336 1.5804064 1.6309395 1.6593601 1.7229567 1.7626776 1.7947459 1.8512431 1.9312075 1.9522799 1.9981179 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.63999999999987 walltime hamilt nach barrier 0.240672111511230 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 407.03 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.47619 0.95238 536 MATRIX SIZE 692 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6388643 -3.6384052 -3.6352873 -3.6348342 -3.6272367 -3.6271351 -2.1732924 -2.1732892 -2.1730359 -2.1730197 -2.1729078 -2.1729029 -2.1724484 -2.1724416 -2.1717313 -2.1716526 -1.8260964 -0.6327635 -0.6135559 -0.6115725 -0.4052350 -0.3988577 0.0271542 0.0436251 0.1187185 0.1253875 0.1320948 0.1356982 0.1702348 0.1754563 0.2157458 0.2194539 0.2215633 0.2314769 0.3758290 0.4281007 0.4487046 0.4515197 0.6888719 0.7915398 0.8020322 0.8534775 0.8732567 0.9059968 0.9191652 0.9401214 1.0048603 1.0762562 1.1047592 1.1074972 1.1684555 1.1805438 1.3165214 1.3576784 1.4050856 1.4429288 1.5142261 1.5174765 1.5500001 1.5853520 1.6229304 1.6437459 1.7197028 1.7877978 1.7991513 1.8546250 1.8923705 1.9832613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.59999999999991 walltime hamilt nach barrier 0.240623950958252 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.52381 0.95238 537 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393874 -3.6389659 -3.6347460 -3.6343299 -3.6272306 -3.6271394 -2.1732931 -2.1732711 -2.1730784 -2.1730603 -2.1729199 -2.1729092 -2.1724639 -2.1724549 -2.1717346 -2.1716541 -1.8259222 -0.6317498 -0.6140475 -0.6131973 -0.4013714 -0.3943249 0.0287067 0.0317646 0.1264191 0.1342210 0.1365623 0.1381993 0.1676308 0.1692817 0.2129156 0.2185935 0.2273513 0.2370747 0.3665049 0.4016752 0.4192191 0.4387101 0.6855871 0.7647832 0.7955535 0.8654889 0.8853715 0.9114430 0.9228903 0.9798259 1.0459893 1.0697858 1.0841917 1.0933445 1.1942065 1.2439057 1.3230700 1.3489026 1.4327639 1.4556998 1.4714668 1.5139838 1.5525806 1.5895017 1.6321402 1.6668609 1.7303116 1.7914019 1.8001098 1.8404887 1.9105118 1.9755726 1.9809874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.62999999999988 walltime hamilt nach barrier 0.241647958755493 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.86 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.57143 0.95238 538 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401593 -3.6390455 -3.6346760 -3.6335784 -3.6273053 -3.6270619 -2.1732877 -2.1732395 -2.1730794 -2.1730722 -2.1729226 -2.1728898 -2.1724430 -2.1724382 -2.1717338 -2.1716326 -1.8257875 -0.6297596 -0.6169886 -0.6130388 -0.4033108 -0.3861862 0.0230499 0.0339207 0.1287853 0.1337404 0.1387601 0.1465346 0.1673659 0.1701723 0.2072415 0.2194789 0.2366065 0.2441441 0.3538780 0.3737249 0.3925862 0.4300872 0.6925136 0.7503031 0.7912035 0.8699842 0.8887358 0.8971504 0.9405805 1.0134645 1.0296651 1.0779472 1.0852226 1.1151557 1.2277097 1.2924547 1.3269290 1.3608038 1.4096009 1.4354610 1.4700264 1.4998768 1.5634914 1.6266011 1.6385839 1.7007245 1.7287081 1.7786361 1.7975782 1.8344225 1.9117432 1.9273544 1.9891538 1.9951187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.63999999999987 walltime hamilt nach barrier 0.239272832870483 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1728.99 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 755.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.64 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.61905 0.95238 539 MATRIX SIZE 690 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406534 -3.6390950 -3.6346322 -3.6330991 -3.6273518 -3.6270128 -2.1732560 -2.1732180 -2.1730988 -2.1730348 -2.1729266 -2.1728696 -2.1724440 -2.1724398 -2.1717005 -2.1716172 -1.8257025 -0.6270859 -0.6201802 -0.6129949 -0.4045351 -0.3812404 0.0178088 0.0399131 0.1274351 0.1327266 0.1376388 0.1520876 0.1700405 0.1770102 0.2015886 0.2214136 0.2400103 0.2520066 0.3478423 0.3504263 0.3714635 0.4242929 0.7017333 0.7503551 0.7895240 0.8543915 0.8840430 0.9018249 0.9445212 1.0079811 1.0308101 1.0663427 1.1117615 1.1782008 1.2424115 1.2911144 1.3196842 1.3682462 1.3841634 1.4402501 1.4916106 1.5070427 1.5856662 1.6280773 1.6497262 1.6882868 1.7062949 1.7565407 1.8187390 1.8451239 1.8985922 1.9274759 1.9632861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.39000000000010 walltime hamilt nach barrier 0.185829877853394 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.39 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.33333 0.66667 0.95238 540 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6408236 -3.6391129 -3.6346170 -3.6329355 -3.6273682 -3.6269967 -2.1732465 -2.1732144 -2.1731185 -2.1730509 -2.1729333 -2.1728776 -2.1724579 -2.1724542 -2.1717011 -2.1716236 -1.8256736 -0.6247858 -0.6226435 -0.6129908 -0.4049545 -0.3795916 0.0160561 0.0426462 0.1262917 0.1319754 0.1373919 0.1534880 0.1712229 0.1833854 0.1971671 0.2223921 0.2396579 0.2562249 0.3402285 0.3524469 0.3580823 0.4222466 0.7047004 0.7566507 0.7885669 0.8394229 0.8870793 0.9049769 0.9412262 1.0047552 1.0329011 1.0594748 1.1356846 1.2237005 1.2304459 1.2617220 1.3318214 1.3588672 1.3763209 1.4465884 1.4909372 1.5443545 1.6231673 1.6331850 1.6357250 1.6469135 1.6640278 1.7634866 1.8341939 1.8705821 1.8861442 1.9281903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.68000000000006 walltime hamilt nach barrier 0.249384880065918 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.36 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1946.68 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 765.91 Mflops Seclr4(Backtransform (CPU)) : 0.020 428.68 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.28571 1.00000 541 MATRIX SIZE 705 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6389809 -3.6388947 -3.6347523 -3.6346666 -3.6276590 -3.6267316 -2.1733963 -2.1733478 -2.1729942 -2.1729836 -2.1729740 -2.1729107 -2.1724555 -2.1723793 -2.1717787 -2.1717237 -1.8269039 -0.6256180 -0.6170697 -0.6087217 -0.4565341 -0.3878540 0.0439240 0.0744830 0.0819512 0.0950232 0.1311057 0.1383312 0.1582518 0.2168998 0.2334566 0.2374906 0.2412313 0.2475152 0.3975024 0.4292102 0.4832775 0.5380502 0.7140255 0.7563032 0.7873700 0.8659505 0.8665056 0.9219874 0.9538364 0.9560663 0.9866857 0.9894696 0.9941352 1.0475587 1.0487968 1.2439625 1.2943665 1.3207393 1.4233694 1.4390036 1.4538958 1.4763864 1.5417499 1.5785088 1.6337392 1.6991395 1.7147403 1.7842618 1.7965087 1.8612131 1.8783489 1.9403200 1.9846448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.66000000000008 walltime hamilt nach barrier 0.247493028640747 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3893.36 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1844.22 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 741.59 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.47 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.33333 1.00000 542 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6390433 -3.6379680 -3.6356856 -3.6346198 -3.6275600 -3.6268255 -2.1733859 -2.1733217 -2.1730046 -2.1730024 -2.1729563 -2.1729063 -2.1724755 -2.1724190 -2.1717572 -2.1717242 -1.8266733 -0.6286845 -0.6158974 -0.6088934 -0.4436146 -0.3895150 0.0400911 0.0820297 0.0832041 0.1007059 0.1183580 0.1480420 0.1513821 0.2106700 0.2254125 0.2275258 0.2345522 0.2424296 0.3861575 0.4407788 0.4739825 0.5219149 0.7265478 0.7710458 0.7939533 0.8648739 0.8690455 0.9113663 0.9278996 0.9349402 0.9639177 1.0039564 1.0312943 1.0513004 1.1163082 1.2536511 1.2872053 1.3089431 1.3993869 1.4480001 1.4819873 1.5071663 1.5129769 1.5719190 1.6456680 1.7002413 1.7222643 1.8120215 1.8200264 1.8598295 1.8863706 1.8866984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.63999999999987 walltime hamilt nach barrier 0.244352102279663 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.65 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.38095 1.00000 543 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6391587 -3.6368815 -3.6367824 -3.6345222 -3.6274493 -3.6269285 -2.1733603 -2.1732742 -2.1730129 -2.1729953 -2.1729170 -2.1729075 -2.1724401 -2.1724342 -2.1717328 -2.1716680 -1.8264172 -0.6308330 -0.6147620 -0.6099380 -0.4291910 -0.3912646 0.0325383 0.0702638 0.0967712 0.1097165 0.1186226 0.1464503 0.1578127 0.1966626 0.2185181 0.2266105 0.2293096 0.2349634 0.3798421 0.4379755 0.4620789 0.4936950 0.7228028 0.7978640 0.8099435 0.8461661 0.8615299 0.8980855 0.9075152 0.9206260 0.9759318 1.0348830 1.0795290 1.0855016 1.1562615 1.2231613 1.2784414 1.3252211 1.4011380 1.4360691 1.4551345 1.5398094 1.5526341 1.5737957 1.6496055 1.7224341 1.7303946 1.7671133 1.8132893 1.8348685 1.9119604 1.9271198 1.9749906 1.9950299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.45000000000005 walltime hamilt nach barrier 0.232837915420532 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.18 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.42857 1.00000 544 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6392769 -3.6379100 -3.6357746 -3.6344225 -3.6273362 -3.6270365 -2.1733041 -2.1732796 -2.1730356 -2.1730119 -2.1729034 -2.1728997 -2.1724458 -2.1724307 -2.1717294 -2.1716539 -1.8261593 -0.6318831 -0.6138116 -0.6117093 -0.4146222 -0.3929323 0.0261980 0.0530348 0.1110569 0.1205712 0.1281871 0.1428875 0.1650106 0.1819476 0.2158695 0.2238494 0.2264403 0.2298832 0.3740809 0.4245491 0.4477892 0.4610539 0.7093035 0.7899459 0.8029950 0.8466112 0.8715411 0.8894482 0.9194945 0.9393098 0.9991784 1.0616843 1.1163403 1.1218050 1.1579992 1.1843537 1.3272062 1.3358643 1.3681145 1.4587147 1.4674775 1.5184417 1.5955254 1.6161546 1.6386163 1.6555240 1.7332210 1.7897598 1.7967461 1.8317253 1.9128029 1.9669015 1.9708276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.34000000000015 walltime hamilt nach barrier 0.229412078857422 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.21 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.47619 1.00000 545 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6393877 -3.6389652 -3.6347454 -3.6343293 -3.6272306 -3.6271381 -2.1732799 -2.1732764 -2.1730549 -2.1730339 -2.1729062 -2.1729055 -2.1724547 -2.1724400 -2.1717315 -2.1716470 -1.8259222 -0.6317971 -0.6140525 -0.6131222 -0.4012934 -0.3943912 0.0234084 0.0372463 0.1239253 0.1319058 0.1393325 0.1410098 0.1667571 0.1704563 0.2148935 0.2200799 0.2236035 0.2337511 0.3643234 0.4030882 0.4289795 0.4334044 0.7002045 0.7589345 0.7914993 0.8607062 0.8630943 0.9176375 0.9251025 0.9849790 1.0369888 1.0773307 1.0882059 1.1172982 1.1863589 1.2159050 1.3282441 1.3456641 1.4093613 1.4542120 1.5174289 1.5212605 1.5571703 1.6118274 1.6293097 1.6419708 1.7406257 1.7963894 1.7964301 1.8690790 1.8735926 1.9812126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.28999999999996 walltime hamilt nach barrier 0.227324962615967 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.46 Mflops Seclr4(Backtransform (CPU)) : 0.110 76.18 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.52381 1.00000 546 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6398555 -3.6394801 -3.6342509 -3.6338826 -3.6272237 -3.6271429 -2.1732749 -2.1732492 -2.1730935 -2.1730622 -2.1729179 -2.1729141 -2.1724514 -2.1724412 -2.1717277 -2.1716398 -1.8257258 -0.6306686 -0.6168107 -0.6126942 -0.3955541 -0.3904168 0.0246009 0.0248903 0.1336948 0.1392555 0.1424770 0.1458757 0.1655550 0.1676787 0.2073493 0.2184130 0.2322825 0.2385866 0.3503180 0.3762178 0.4006169 0.4213948 0.7014442 0.7392831 0.7836983 0.8588196 0.8703076 0.9047768 0.9479738 1.0303979 1.0497681 1.0833039 1.0989756 1.0993632 1.2166327 1.2732414 1.3186891 1.3642003 1.4413337 1.4656937 1.4791016 1.5348311 1.5616002 1.5955798 1.6253691 1.6668112 1.7364169 1.7977823 1.8227099 1.8475044 1.8970776 1.9461300 1.9720187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.61999999999989 walltime hamilt nach barrier 0.239257097244263 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3634.25 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1924.02 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 692.24 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.38 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.57143 1.00000 547 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6404957 -3.6395466 -3.6341949 -3.6332604 -3.6272844 -3.6270778 -2.1732482 -2.1732388 -2.1730909 -2.1730585 -2.1729315 -2.1728690 -2.1724349 -2.1724160 -2.1716926 -2.1716048 -1.8255858 -0.6286968 -0.6198103 -0.6124711 -0.3963614 -0.3828367 0.0165451 0.0283459 0.1382411 0.1386444 0.1435576 0.1502296 0.1682804 0.1736537 0.1996480 0.2197034 0.2391040 0.2448826 0.3398077 0.3488558 0.3764605 0.4129235 0.7063381 0.7374755 0.7810363 0.8604483 0.8638602 0.8907394 0.9482413 1.0335802 1.0478463 1.0863709 1.1157175 1.1662962 1.2421708 1.3050513 1.3131424 1.3786055 1.4193866 1.4366798 1.5048117 1.5143660 1.5810972 1.6318470 1.6390981 1.6917618 1.7209198 1.7907630 1.8078515 1.8493991 1.8991529 1.9053488 1.9717838 1.9995276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 685 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 685 128 allocate hpanel 0.7 MB dimensions 685 128 allocate spanelus 0.7 MB dimensions 685 128 allocate slen 0.7 MB dimensions 685 128 allocate x2 0.7 MB dimensions 685 128 allocate legendre 8.7 MB dimensions 685 13 128 allocate al,bl (row) 0.2 MB dimensions 685 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 685 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 685 2 allocate phsc 0.0 MB dimensions 685 cputime hamilt nach barrier 1.63000000000011 walltime hamilt nach barrier 0.238443136215210 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3571.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1890.70 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 714.26 Mflops Seclr4(Backtransform (CPU)) : 0.020 404.71 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.33333 0.61905 1.00000 548 MATRIX SIZE 685 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6408323 -3.6395805 -3.6341650 -3.6329355 -3.6273160 -3.6270448 -2.1732205 -2.1731847 -2.1731031 -2.1730521 -2.1729136 -2.1728604 -2.1724344 -2.1724137 -2.1716829 -2.1716050 -1.8255131 -0.6262197 -0.6227766 -0.6123838 -0.3967763 -0.3789783 0.0123546 0.0316264 0.1379765 0.1386755 0.1415369 0.1533334 0.1766023 0.1777839 0.1920176 0.2220537 0.2403685 0.2516781 0.3291620 0.3411761 0.3568999 0.4085346 0.7053410 0.7531928 0.7806719 0.8374472 0.8651317 0.8924797 0.9379531 1.0300458 1.0508813 1.0765995 1.1594966 1.2331843 1.2481613 1.2868644 1.3121199 1.3703883 1.3881349 1.4460615 1.4951011 1.5442827 1.6250290 1.6480813 1.6491614 1.6830116 1.6830637 1.7832751 1.8152058 1.8388169 1.8984850 1.9108854 1.9639553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 687 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 687 128 allocate hpanel 0.7 MB dimensions 687 128 allocate spanelus 0.7 MB dimensions 687 128 allocate slen 0.7 MB dimensions 687 128 allocate x2 0.7 MB dimensions 687 128 allocate legendre 8.7 MB dimensions 687 13 128 allocate al,bl (row) 0.2 MB dimensions 687 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 687 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 687 2 allocate phsc 0.0 MB dimensions 687 cputime hamilt nach barrier 1.59000000000015 walltime hamilt nach barrier 0.236801862716675 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2702.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1801.35 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 720.54 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.97 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.38095 0.38095 0.38095 549 MATRIX SIZE 687 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409198 -3.6400075 -3.6337564 -3.6328603 -3.6272798 -3.6270787 -2.1732089 -2.1731774 -2.1731113 -2.1730848 -2.1728856 -2.1728851 -2.1724534 -2.1724370 -2.1716902 -2.1716349 -1.8253540 -0.6259579 -0.6245405 -0.6117858 -0.3922011 -0.3742358 0.0062914 0.0211313 0.1353934 0.1462907 0.1497060 0.1723007 0.1744036 0.1816429 0.1904347 0.2222737 0.2240661 0.2408394 0.3158650 0.3505725 0.3605099 0.3908712 0.6958023 0.7304620 0.7703371 0.7776904 0.9014880 0.9041513 0.9443700 1.0692621 1.1007341 1.1233023 1.1836108 1.1901860 1.2219454 1.2830091 1.2883049 1.3590250 1.3595600 1.4676158 1.5787221 1.5883565 1.6457214 1.6555293 1.6776625 1.7086992 1.7168600 1.7583691 1.8450237 1.8706492 1.8875436 1.9067000 1.9576286 1.9903605 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.60000000000014 walltime hamilt nach barrier 0.239094972610474 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.55 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.80 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.42857 0.38095 550 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409918 -3.6406520 -3.6331389 -3.6328070 -3.6272144 -3.6271403 -2.1731983 -2.1731746 -2.1731373 -2.1731133 -2.1729046 -2.1728939 -2.1724556 -2.1724445 -2.1716907 -2.1716344 -1.8251250 -0.6265108 -0.6259281 -0.6111461 -0.3814904 -0.3718828 0.0025131 0.0074589 0.1484142 0.1507743 0.1510328 0.1684466 0.1784453 0.1828409 0.1957086 0.2294919 0.2309598 0.2418229 0.2927046 0.3241111 0.3496505 0.3672017 0.6923131 0.7237523 0.7664908 0.7740828 0.8958172 0.9065875 0.9327495 1.0741689 1.1094718 1.1489116 1.1724421 1.1836732 1.2417268 1.3425656 1.3620842 1.3846506 1.4451971 1.4787064 1.5736258 1.5773281 1.6141597 1.6394902 1.6487337 1.6806815 1.7123571 1.7847323 1.8326219 1.8787524 1.9292804 1.9320552 1.9887297 1.9921341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.34000000000015 walltime hamilt nach barrier 0.182990074157715 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 788.66 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.47619 0.38095 551 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6410289 -3.6409897 -3.6328176 -3.6327792 -3.6271796 -3.6271736 -2.1731832 -2.1731718 -2.1731650 -2.1731361 -2.1729079 -2.1728952 -2.1724967 -2.1724809 -2.1717229 -2.1716618 -1.8250057 -0.6267449 -0.6266524 -0.6108404 -0.3765525 -0.3698332 0.0004922 0.0008956 0.1517172 0.1526333 0.1601624 0.1653772 0.1706212 0.1757316 0.2102134 0.2403238 0.2423578 0.2542511 0.2755614 0.2877192 0.3491629 0.3517813 0.6919346 0.7264140 0.7642748 0.7644496 0.9011040 0.9095271 0.9191777 1.0771742 1.1124275 1.1468083 1.1797455 1.1933050 1.2226107 1.4078168 1.4171813 1.4291861 1.4906774 1.5306116 1.5568982 1.5629192 1.5731632 1.5867631 1.6176463 1.6283450 1.6964249 1.8537430 1.8712068 1.8989086 1.9239267 1.9492037 1.9539779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 706 2 allocate phsc 0.0 MB dimensions 706 cputime hamilt nach barrier 1.66000000000008 walltime hamilt nach barrier 0.249620914459229 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.98 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 823.15 Mflops Seclr4(Backtransform (CPU)) : 0.020 442.36 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 1.00000 0.38095 552 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6401958 -3.6401958 -3.6334171 -3.6334171 -3.6279501 -3.6264592 -2.1734806 -2.1733685 -2.1729806 -2.1729806 -2.1728885 -2.1728885 -2.1723792 -2.1723455 -2.1718115 -2.1716829 -1.8277830 -0.6229869 -0.6100040 -0.6100040 -0.4927341 -0.3924819 0.0189810 0.0557539 0.0905457 0.0905457 0.1032811 0.1876045 0.1876045 0.2276614 0.2596393 0.2611981 0.3045429 0.3366069 0.3366069 0.4575985 0.5564705 0.5564705 0.6558952 0.6791087 0.7059729 0.7863394 0.8235281 0.9019350 0.9019350 0.9533832 1.0161154 1.0599019 1.0599019 1.1109166 1.2125160 1.2434715 1.2434715 1.3276610 1.3822547 1.3852401 1.3852401 1.4118085 1.4353734 1.6015026 1.6524879 1.6537133 1.6537133 1.7087004 1.7476001 1.7785376 1.7785376 1.9496026 1.9496026 1.9687260 1.9961127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.57000000000016 walltime hamilt nach barrier 0.240072011947632 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.20 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.42857 0.38095 0.42857 553 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409176 -3.6403608 -3.6334180 -3.6328719 -3.6272396 -3.6271173 -2.1732023 -2.1731806 -2.1731300 -2.1731080 -2.1728984 -2.1728896 -2.1724632 -2.1724397 -2.1716912 -2.1716280 -1.8252392 -0.6269225 -0.6245733 -0.6114538 -0.3859154 -0.3740489 0.0048352 0.0137414 0.1428766 0.1487392 0.1505634 0.1681629 0.1812953 0.1834114 0.1868896 0.2204612 0.2312566 0.2420011 0.3053204 0.3372271 0.3551424 0.3795088 0.6993277 0.7218582 0.7687417 0.7788146 0.9002451 0.9042123 0.9374932 1.0629580 1.1046416 1.1367722 1.1683946 1.2010018 1.2319417 1.3047004 1.3227096 1.3784402 1.4109560 1.4795333 1.5642784 1.5762971 1.6282296 1.6427131 1.6711833 1.6946753 1.7131568 1.7611124 1.8480413 1.8710395 1.8989839 1.9277451 1.9538724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.64000000000010 walltime hamilt nach barrier 0.242065906524658 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.08 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.42857 0.42857 554 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409722 -3.6408578 -3.6329425 -3.6328313 -3.6271899 -3.6271662 -2.1731869 -2.1731813 -2.1731575 -2.1731415 -2.1729115 -2.1729044 -2.1724958 -2.1724478 -2.1717245 -2.1716633 -1.8250653 -0.6270382 -0.6258866 -0.6109913 -0.3783093 -0.3716007 0.0021626 0.0035461 0.1513752 0.1516550 0.1550293 0.1637671 0.1764488 0.1798815 0.2019642 0.2322125 0.2390439 0.2460730 0.2856481 0.3055302 0.3520383 0.3584581 0.6984136 0.7176479 0.7659732 0.7710342 0.8989383 0.9058476 0.9285483 1.0703463 1.1104714 1.1508878 1.1681661 1.1935519 1.2347740 1.3653283 1.3865790 1.4142373 1.4857392 1.5009839 1.5526491 1.5715805 1.5793125 1.6226798 1.6365463 1.6487696 1.7041465 1.8286186 1.8409543 1.8884192 1.9272250 1.9395663 1.9722737 1.9846761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.66999999999985 walltime hamilt nach barrier 0.244395971298218 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1991.82 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.010 850.17 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.47619 0.42857 555 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6410286 -3.6409909 -3.6328155 -3.6327790 -3.6271819 -3.6271731 -2.1731811 -2.1731651 -2.1731432 -2.1731403 -2.1729080 -2.1729032 -2.1724945 -2.1724557 -2.1717168 -2.1716880 -1.8250057 -0.6267215 -0.6266740 -0.6108421 -0.3763566 -0.3700449 0.0001057 0.0013689 0.1518366 0.1524621 0.1610945 0.1658166 0.1686445 0.1760884 0.2095619 0.2402608 0.2423545 0.2591586 0.2738659 0.2848700 0.3495700 0.3516169 0.6983313 0.7192717 0.7623677 0.7665195 0.9062611 0.9129978 0.9132515 1.0727187 1.1114748 1.1481433 1.1762986 1.1986836 1.2211871 1.4034485 1.4223319 1.4432188 1.4918303 1.5265976 1.5368910 1.5684239 1.5798026 1.5898812 1.6075722 1.6303750 1.6929387 1.8634919 1.8800744 1.8847699 1.9195112 1.9455203 1.9669933 1.9980888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.25999999999999 walltime hamilt nach barrier 0.164864063262939 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1836.39 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.36 Mflops Seclr4(Backtransform (CPU)) : 0.030 289.11 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.95238 0.42857 556 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401611 -3.6401577 -3.6334562 -3.6334525 -3.6279412 -3.6264672 -2.1734595 -2.1733460 -2.1729694 -2.1729683 -2.1728888 -2.1728851 -2.1723701 -2.1723456 -2.1718007 -2.1716782 -1.8277510 -0.6230505 -0.6106045 -0.6099569 -0.4903700 -0.3934928 0.0213798 0.0560711 0.0897254 0.0901203 0.1047980 0.1860557 0.1866715 0.2273780 0.2588881 0.2641611 0.2984405 0.3298707 0.3436810 0.4481227 0.5444875 0.5560580 0.6673917 0.6879942 0.7093226 0.7956551 0.8296603 0.8993162 0.9034967 0.9539405 1.0121957 1.0392672 1.0521931 1.1193856 1.2013778 1.2444132 1.2461241 1.3461088 1.3616252 1.3889316 1.4089455 1.4316055 1.4537843 1.5731574 1.6340154 1.6430396 1.6568233 1.6965165 1.7622346 1.7630236 1.7706284 1.9487599 1.9547140 1.9758778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.65000000000009 walltime hamilt nach barrier 0.240536928176880 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.38095 0.47619 557 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6408215 -3.6406340 -3.6331539 -3.6329702 -3.6271988 -3.6271590 -2.1732023 -2.1731890 -2.1731421 -2.1731257 -2.1729031 -2.1728989 -2.1724471 -2.1724239 -2.1717086 -2.1716515 -1.8251791 -0.6276657 -0.6243472 -0.6112800 -0.3813785 -0.3751370 0.0054496 0.0084162 0.1493924 0.1505330 0.1512715 0.1604324 0.1830084 0.1845071 0.1891555 0.2182064 0.2372833 0.2448041 0.3009315 0.3213388 0.3601326 0.3702091 0.7052633 0.7144778 0.7705319 0.7769320 0.8940689 0.9043299 0.9400268 1.0580626 1.1081833 1.1451665 1.1570770 1.2083281 1.2280785 1.3211217 1.3361214 1.3964794 1.4658895 1.5086866 1.5376652 1.5705308 1.5925211 1.6375193 1.6545637 1.6588475 1.7023247 1.8077568 1.8514592 1.8767397 1.9123946 1.9291527 1.9456255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.65999999999985 walltime hamilt nach barrier 0.244712829589844 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.65 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.52381 0.42857 0.47619 558 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6409714 -3.6408577 -3.6329421 -3.6328306 -3.6271907 -3.6271656 -2.1731871 -2.1731725 -2.1731451 -2.1731376 -2.1729071 -2.1728952 -2.1724843 -2.1724402 -2.1717230 -2.1716762 -1.8250653 -0.6270349 -0.6258877 -0.6109933 -0.3780345 -0.3718957 0.0019006 0.0039369 0.1512774 0.1516917 0.1557338 0.1634098 0.1755674 0.1801289 0.2011042 0.2327285 0.2399252 0.2475594 0.2853290 0.3033942 0.3520588 0.3586977 0.7057989 0.7107872 0.7648786 0.7727349 0.9002904 0.9065782 0.9261028 1.0678530 1.1091030 1.1528628 1.1649608 1.1981644 1.2342982 1.3632039 1.3882891 1.4228534 1.4874564 1.5034201 1.5416114 1.5655983 1.5815196 1.6251220 1.6393199 1.6439158 1.7029229 1.8304930 1.8475097 1.8812368 1.9226419 1.9445875 1.9697215 1.9789478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.52999999999997 walltime hamilt nach barrier 0.243838787078857 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.94 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.20 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.90476 0.47619 559 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6400536 -3.6400421 -3.6335752 -3.6335627 -3.6279155 -3.6264908 -2.1734425 -2.1733357 -2.1729720 -2.1729632 -2.1728872 -2.1728790 -2.1723821 -2.1723419 -2.1717742 -2.1716764 -1.8276580 -0.6227037 -0.6123169 -0.6098212 -0.4857732 -0.3939920 0.0260286 0.0576888 0.0876975 0.0895235 0.1087539 0.1811719 0.1838506 0.2264834 0.2565975 0.2675656 0.2867242 0.3121156 0.3579190 0.4385177 0.5210105 0.5552580 0.6785407 0.7104046 0.7208587 0.8110327 0.8384344 0.8966193 0.9038486 0.9647950 1.0005873 1.0145588 1.0483907 1.1340218 1.1834817 1.2270948 1.2333213 1.3453679 1.3655717 1.3975442 1.4342950 1.4547753 1.4897547 1.5374793 1.6304651 1.6404040 1.6607947 1.6790225 1.7536562 1.7656619 1.8069046 1.9329570 1.9501126 1.9900927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.43000000000006 walltime hamilt nach barrier 0.235882043838501 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3876.82 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1938.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.36 Mflops Seclr4(Backtransform (CPU)) : 0.020 433.66 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.95238 0.47619 560 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402155 -3.6400299 -3.6335837 -3.6334023 -3.6279328 -3.6264749 -2.1734647 -2.1733514 -2.1729714 -2.1729537 -2.1728875 -2.1728818 -2.1723778 -2.1723577 -2.1717764 -2.1716765 -1.8277191 -0.6231100 -0.6107186 -0.6103816 -0.4880107 -0.3945052 0.0237734 0.0562917 0.0873842 0.0917137 0.1059340 0.1839770 0.1861198 0.2271557 0.2581391 0.2673913 0.2928001 0.3303880 0.3429029 0.4389791 0.5423560 0.5470661 0.6809920 0.6927043 0.7137855 0.8051486 0.8330852 0.8938967 0.9074590 0.9553012 1.0042327 1.0305194 1.0473366 1.1210044 1.1939633 1.2289094 1.2691766 1.3474087 1.3673205 1.3872181 1.4252376 1.4495404 1.4619808 1.5566936 1.6238975 1.6298719 1.6505438 1.6843234 1.7551715 1.7563106 1.7782710 1.9386490 1.9732386 1.9864922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.30999999999995 walltime hamilt nach barrier 0.226212978363037 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.43 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.57143 0.42857 0.52381 561 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6409919 -3.6406526 -3.6331385 -3.6328077 -3.6272151 -3.6271414 -2.1732022 -2.1731794 -2.1731500 -2.1731345 -2.1729030 -2.1728952 -2.1724608 -2.1724445 -2.1717116 -2.1716603 -1.8251250 -0.6264960 -0.6259384 -0.6111525 -0.3809760 -0.3724527 0.0024440 0.0078795 0.1492900 0.1503851 0.1512707 0.1686331 0.1763293 0.1828231 0.1939449 0.2308819 0.2351506 0.2418139 0.2919725 0.3200061 0.3498422 0.3677620 0.7038077 0.7134758 0.7647703 0.7778221 0.8979593 0.9100621 0.9261779 1.0670049 1.1055443 1.1490724 1.1691031 1.1947785 1.2417431 1.3398007 1.3625485 1.4043732 1.4451961 1.4847903 1.5534517 1.5730100 1.6081260 1.6442549 1.6466404 1.6775132 1.7105015 1.7875743 1.8413002 1.8707892 1.9262770 1.9291709 1.9736296 1.9839675 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.36000000000013 walltime hamilt nach barrier 0.228811025619507 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.82 Mflops Seclr4(Backtransform (CPU)) : 0.030 285.02 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.85714 0.52381 562 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6398797 -3.6398524 -3.6337686 -3.6337427 -3.6278727 -3.6265294 -2.1734448 -2.1733502 -2.1729566 -2.1729334 -2.1729057 -2.1728667 -2.1724059 -2.1723439 -2.1717561 -2.1716735 -1.8275123 -0.6219680 -0.6149225 -0.6096082 -0.4792941 -0.3939172 0.0324583 0.0598761 0.0854082 0.0894920 0.1144051 0.1725716 0.1792846 0.2245700 0.2528071 0.2704809 0.2741106 0.2899259 0.3743978 0.4290850 0.4974656 0.5542133 0.6889247 0.7188772 0.7456503 0.8071677 0.8735276 0.9008484 0.9067731 0.9797562 0.9832457 0.9970307 1.0513825 1.1338936 1.1750347 1.2005576 1.2182415 1.3345149 1.3652889 1.4061442 1.4535821 1.4553675 1.5238692 1.5309001 1.6302688 1.6545770 1.6594056 1.6882915 1.7580735 1.7857137 1.8495305 1.9152962 1.9364713 1.9989190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.61000000000013 walltime hamilt nach barrier 0.245100021362305 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.63 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.08 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.90476 0.52381 563 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401957 -3.6398284 -3.6337847 -3.6334263 -3.6279069 -3.6264978 -2.1734476 -2.1733484 -2.1729555 -2.1729297 -2.1728831 -2.1728769 -2.1723733 -2.1723279 -2.1717658 -2.1716687 -1.8276262 -0.6227460 -0.6122935 -0.6103481 -0.4835181 -0.3949069 0.0283230 0.0576826 0.0849198 0.0924300 0.1093744 0.1786112 0.1835534 0.2263992 0.2559061 0.2709160 0.2815642 0.3152893 0.3537507 0.4303413 0.5207613 0.5455424 0.6926476 0.7146704 0.7247178 0.8176291 0.8385058 0.8887330 0.9114883 0.9662808 0.9884996 1.0199125 1.0457678 1.1291936 1.1790060 1.2067191 1.2707755 1.3391862 1.3684665 1.3961123 1.4480751 1.4652915 1.4839884 1.5414714 1.6182998 1.6308161 1.6565282 1.6628238 1.7509644 1.7682956 1.8036850 1.9306459 1.9734807 1.9952130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.63000000000011 walltime hamilt nach barrier 0.241000890731812 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 809.69 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.30 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.80952 0.57143 564 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6396385 -3.6395932 -3.6340347 -3.6339896 -3.6278156 -3.6265828 -2.1734596 -2.1733311 -2.1729769 -2.1729364 -2.1729277 -2.1728690 -2.1723590 -2.1723394 -2.1717480 -2.1716612 -1.8273266 -0.6209442 -0.6180998 -0.6093366 -0.4713178 -0.3933434 0.0398733 0.0611212 0.0847774 0.0903634 0.1213329 0.1598351 0.1731907 0.2213514 0.2475789 0.2616474 0.2658169 0.2753199 0.3917904 0.4206035 0.4778785 0.5529241 0.6994416 0.7177411 0.7513933 0.8170096 0.8939891 0.9192262 0.9324200 0.9628610 0.9840423 0.9978605 1.0617284 1.1182332 1.1723100 1.1760351 1.2113109 1.3239051 1.3407966 1.3975567 1.4411617 1.4613063 1.5550770 1.5565422 1.6271104 1.6662582 1.6926243 1.7202350 1.7753634 1.8244237 1.8823478 1.9024002 1.9210285 1.9998827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.65000000000009 walltime hamilt nach barrier 0.243533134460449 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.71 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.30 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.85714 0.57143 565 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401018 -3.6395623 -3.6340545 -3.6335267 -3.6278651 -3.6265366 -2.1734568 -2.1733424 -2.1729639 -2.1729374 -2.1729136 -2.1728676 -2.1723948 -2.1723303 -2.1717640 -2.1716632 -1.8274807 -0.6219839 -0.6148619 -0.6101295 -0.4772283 -0.3946467 0.0345530 0.0594105 0.0832860 0.0926868 0.1147462 0.1696238 0.1791530 0.2246235 0.2522045 0.2688992 0.2740163 0.2936193 0.3691566 0.4225360 0.4969891 0.5450830 0.7009399 0.7269132 0.7473568 0.8055008 0.8730714 0.8921052 0.9193397 0.9694879 0.9845035 1.0059851 1.0523095 1.1265677 1.1707371 1.1873218 1.2543431 1.3252032 1.3623895 1.4046873 1.4486684 1.4685114 1.5172609 1.5455463 1.6152291 1.6470005 1.6587712 1.6803210 1.7522379 1.7997083 1.8284371 1.9333602 1.9586080 1.9989827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.68000000000006 walltime hamilt nach barrier 0.245150089263916 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1225.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.22 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.62 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.90476 0.57143 566 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402689 -3.6395448 -3.6340690 -3.6333607 -3.6278822 -3.6265209 -2.1734582 -2.1733602 -2.1729560 -2.1729435 -2.1729008 -2.1728770 -2.1723908 -2.1723569 -2.1717606 -2.1716794 -1.8275338 -0.6223672 -0.6126282 -0.6114800 -0.4792413 -0.3951155 0.0326327 0.0584845 0.0823005 0.0953465 0.1116462 0.1723212 0.1815075 0.2259869 0.2538286 0.2714465 0.2742950 0.3129007 0.3502949 0.4232430 0.5122034 0.5315794 0.7194047 0.7218380 0.7367112 0.8190444 0.8440430 0.8823409 0.9210519 0.9731199 0.9750965 1.0258956 1.0429492 1.1206458 1.1701751 1.1899485 1.2994638 1.3151638 1.3825567 1.3911115 1.4504823 1.4770849 1.4918877 1.5585704 1.6085381 1.6228125 1.6450209 1.6634793 1.7565327 1.7874843 1.8047576 1.9391746 1.9786708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.2 0.0 Time for overlaps (hamilt, cpu/wall) : 0.1 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 0.450000000000045 walltime hamilt nach barrier 0.170976161956787 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.08 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.76190 0.61905 567 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6393365 -3.6392713 -3.6343655 -3.6342999 -3.6277435 -3.6266499 -2.1734504 -2.1733150 -2.1729885 -2.1729478 -2.1729146 -2.1728698 -2.1724021 -2.1723670 -2.1717610 -2.1716584 -1.8271174 -0.6218287 -0.6194437 -0.6090316 -0.4622276 -0.3925113 0.0466383 0.0602919 0.0877719 0.0922607 0.1293128 0.1436882 0.1658926 0.2170867 0.2410878 0.2495068 0.2506078 0.2734196 0.4094943 0.4145433 0.4629037 0.5512124 0.6963551 0.7163523 0.7483255 0.8436041 0.8845311 0.9420332 0.9494856 0.9739559 0.9834873 1.0164039 1.0767688 1.1001909 1.1473973 1.1789617 1.2162056 1.2994574 1.3092685 1.3738833 1.4374787 1.4534334 1.5911620 1.5948509 1.6311030 1.6694522 1.7472759 1.7684039 1.7917359 1.8562491 1.8930348 1.9070506 1.9268925 1.9984687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.66000000000008 walltime hamilt nach barrier 0.243815898895264 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.80952 0.61905 568 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399351 -3.6392357 -3.6343890 -3.6337010 -3.6278083 -3.6265897 -2.1734634 -2.1733336 -2.1729716 -2.1729449 -2.1729277 -2.1728721 -2.1724127 -2.1723553 -2.1717587 -2.1716793 -1.8272953 -0.6209220 -0.6180166 -0.6098450 -0.4694995 -0.3938223 0.0416147 0.0600436 0.0839083 0.0933690 0.1215636 0.1567257 0.1732437 0.2214178 0.2471013 0.2562912 0.2702177 0.2783487 0.3857250 0.4161908 0.4766772 0.5442387 0.7070576 0.7249797 0.7572625 0.8109446 0.8868306 0.9233330 0.9407358 0.9523003 0.9946118 1.0002973 1.0651582 1.1098401 1.1670813 1.1796906 1.2340867 1.3033428 1.3473666 1.3928439 1.4385708 1.4663866 1.5464752 1.5748163 1.6208977 1.6581488 1.6841025 1.7246441 1.7614360 1.8441673 1.8467527 1.9301155 1.9529193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.64000000000010 walltime hamilt nach barrier 0.244833946228027 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.62 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.85714 0.61905 569 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402655 -3.6392013 -3.6344180 -3.6333718 -3.6278419 -3.6265581 -2.1734653 -2.1733334 -2.1729521 -2.1729471 -2.1729290 -2.1728663 -2.1724003 -2.1723533 -2.1717476 -2.1716749 -1.8273888 -0.6215959 -0.6147824 -0.6115732 -0.4732452 -0.3945919 0.0384369 0.0590980 0.0816224 0.0972631 0.1160941 0.1625290 0.1776674 0.2245741 0.2503831 0.2605145 0.2767358 0.2964064 0.3584983 0.4173434 0.4913625 0.5277020 0.7249738 0.7427905 0.7544604 0.8025841 0.8645392 0.8967089 0.9317239 0.9565337 0.9883140 1.0202417 1.0511803 1.1031369 1.1692113 1.1795641 1.2796669 1.3120300 1.3769041 1.4035375 1.4400059 1.4852372 1.5107563 1.5714089 1.6005447 1.6190926 1.6641863 1.6848139 1.7577953 1.7969127 1.8384655 1.9620119 1.9756722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.67000000000007 walltime hamilt nach barrier 0.243664026260376 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.58 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.71429 0.66667 570 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6389796 -3.6388942 -3.6347510 -3.6346655 -3.6276586 -3.6267293 -2.1733939 -2.1733135 -2.1729857 -2.1729623 -2.1729061 -2.1728708 -2.1724164 -2.1723950 -2.1717394 -2.1716522 -1.8269032 -0.6252758 -0.6181220 -0.6087191 -0.4523966 -0.3918417 0.0491476 0.0596504 0.0940238 0.0952245 0.1274640 0.1381967 0.1577495 0.2127068 0.2335844 0.2376429 0.2390695 0.2692565 0.4121401 0.4270550 0.4514811 0.5486954 0.6742953 0.7279016 0.7499294 0.8695246 0.8743975 0.9233013 0.9597569 0.9892582 1.0036098 1.0574459 1.0843962 1.0865561 1.1348408 1.1841428 1.2367520 1.2549201 1.2890581 1.3482629 1.4370822 1.4426766 1.6265299 1.6328080 1.6377956 1.6888435 1.7829113 1.8108740 1.8176472 1.8447763 1.8988307 1.9344916 1.9411844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.35000000000014 walltime hamilt nach barrier 0.233004093170166 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1693.04 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.76190 0.66667 571 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396997 -3.6388545 -3.6347787 -3.6339447 -3.6277375 -3.6266560 -2.1734477 -2.1733068 -2.1729893 -2.1729551 -2.1729289 -2.1728795 -2.1723950 -2.1723725 -2.1717527 -2.1716615 -1.8270864 -0.6216915 -0.6194240 -0.6095232 -0.4606826 -0.3927089 0.0475760 0.0593143 0.0878796 0.0950036 0.1295144 0.1407504 0.1661316 0.2168580 0.2407409 0.2441511 0.2555139 0.2757638 0.4024418 0.4124529 0.4610126 0.5427699 0.6935054 0.7279029 0.7593426 0.8313458 0.8868000 0.9325099 0.9537160 0.9822489 0.9907977 1.0176640 1.0733594 1.0997161 1.1591249 1.1811428 1.2240139 1.2716051 1.3256331 1.3683812 1.4337257 1.4550912 1.5788162 1.6142056 1.6357453 1.6680580 1.7251229 1.7665009 1.7805281 1.8659445 1.8922437 1.9081724 1.9710423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.32000000000016 walltime hamilt nach barrier 0.233397006988525 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.81 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.26 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.80952 0.66667 572 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401862 -3.6388047 -3.6348219 -3.6334618 -3.6277871 -3.6266095 -2.1734726 -2.1733177 -2.1729765 -2.1729514 -2.1729388 -2.1728736 -2.1724244 -2.1723877 -2.1717531 -2.1716815 -1.8272042 -0.6205296 -0.6178254 -0.6112936 -0.4658479 -0.3934674 0.0445218 0.0588517 0.0839934 0.0986954 0.1224768 0.1492668 0.1724139 0.2214420 0.2456164 0.2496966 0.2730637 0.2812163 0.3717832 0.4128642 0.4707986 0.5258854 0.7176330 0.7472608 0.7754708 0.8002324 0.8798283 0.9316155 0.9378019 0.9497674 1.0009564 1.0122220 1.0635384 1.0865067 1.1656626 1.1803697 1.2471436 1.3042188 1.3661602 1.3942416 1.4381225 1.4786680 1.5345488 1.5932750 1.6095401 1.6242793 1.6982589 1.7204491 1.7535419 1.8129500 1.8917644 1.9542359 1.9929350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.64000000000010 walltime hamilt nach barrier 0.243784904479980 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 802.34 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.00 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.85714 0.66667 573 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6403531 -3.6387871 -3.6348364 -3.6332947 -3.6278036 -3.6265934 -2.1734718 -2.1733004 -2.1729587 -2.1729510 -2.1729376 -2.1728771 -2.1724034 -2.1723746 -2.1717605 -2.1716712 -1.8272448 -0.6208370 -0.6152614 -0.6131995 -0.4676020 -0.3937644 0.0432684 0.0585044 0.0826795 0.1012579 0.1192101 0.1520363 0.1745537 0.2234596 0.2473509 0.2522373 0.2778406 0.2900510 0.3540979 0.4133113 0.4767883 0.5157618 0.7436765 0.7464907 0.7701830 0.8046736 0.8644076 0.9173752 0.9405867 0.9424226 0.9954586 1.0298892 1.0538034 1.0752969 1.1685110 1.1792494 1.2548531 1.3302618 1.3981211 1.4030742 1.4312556 1.5033161 1.5059773 1.5677000 1.5898720 1.6206860 1.6730657 1.7088831 1.7697799 1.7723347 1.8886275 1.9837879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.62000000000012 walltime hamilt nach barrier 0.239953994750977 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1940.82 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.20 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 0.71429 574 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6385754 -3.6384690 -3.6351830 -3.6350781 -3.6275634 -3.6268192 -2.1733607 -2.1733206 -2.1730105 -2.1729567 -2.1729165 -2.1728584 -2.1724481 -2.1724069 -2.1717324 -2.1716551 -1.8267030 -0.6284845 -0.6167925 -0.6084261 -0.4421915 -0.3919106 0.0467901 0.0582528 0.0992451 0.1019282 0.1167896 0.1478482 0.1491418 0.2091141 0.2254804 0.2259641 0.2305449 0.2623379 0.4127829 0.4424136 0.4440600 0.5447768 0.6551730 0.7411831 0.7527355 0.8654395 0.8898550 0.9087526 0.9536377 1.0023156 1.0186565 1.0739884 1.0776163 1.0971223 1.1442073 1.1885723 1.2253034 1.2669824 1.2763192 1.3312087 1.4349467 1.4385027 1.6155569 1.6751743 1.6784815 1.7159127 1.7667261 1.8258713 1.8323643 1.8553699 1.8838574 1.8945228 1.9763594 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.65000000000009 walltime hamilt nach barrier 0.239075899124146 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.20 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.80 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.71429 0.71429 575 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393994 -3.6384289 -3.6352131 -3.6342532 -3.6276528 -3.6267341 -2.1733982 -2.1732959 -2.1729869 -2.1729608 -2.1729084 -2.1728735 -2.1723966 -2.1723916 -2.1717385 -2.1716373 -1.8268724 -0.6251280 -0.6180748 -0.6091942 -0.4511152 -0.3917668 0.0486199 0.0598049 0.0943984 0.0978858 0.1250203 0.1383824 0.1581726 0.2117354 0.2333498 0.2336575 0.2433585 0.2709567 0.4104230 0.4202246 0.4494816 0.5402854 0.6698018 0.7389353 0.7628152 0.8447220 0.8908735 0.9140338 0.9674113 0.9972695 1.0087450 1.0506743 1.0642872 1.1085452 1.1536235 1.1857617 1.2264227 1.2443954 1.3019038 1.3444643 1.4291806 1.4449930 1.6127510 1.6389657 1.6621212 1.6872369 1.7599885 1.7809455 1.8251709 1.8695310 1.9016785 1.9184513 1.9808730 1.9955893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.66000000000008 walltime hamilt nach barrier 0.244222164154053 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.63 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.76190 0.71429 576 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400309 -3.6383643 -3.6352700 -3.6336261 -3.6277176 -3.6266732 -2.1734460 -2.1732964 -2.1729797 -2.1729611 -2.1729254 -2.1728692 -2.1724192 -2.1723871 -2.1717424 -2.1716543 -1.8269961 -0.6213789 -0.6190867 -0.6109386 -0.4573604 -0.3920539 0.0476256 0.0598644 0.0893315 0.1004284 0.1302602 0.1336342 0.1660552 0.2162278 0.2393847 0.2396975 0.2586329 0.2775447 0.3862333 0.4103208 0.4545802 0.5235923 0.6939040 0.7567526 0.7862239 0.8094959 0.8946103 0.9179596 0.9563198 0.9887231 1.0043233 1.0166699 1.0526214 1.1008191 1.1534061 1.1898000 1.2248748 1.2865287 1.3491847 1.3725210 1.4378815 1.4625942 1.5621430 1.6205974 1.6333955 1.6553446 1.7125111 1.7428042 1.7762605 1.8484358 1.9259785 1.9461392 1.9951619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.35999999999990 walltime hamilt nach barrier 0.185361146926880 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.12 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.80952 0.71429 577 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403625 -3.6383301 -3.6353001 -3.6332972 -3.6277510 -3.6266414 -2.1734719 -2.1732821 -2.1729721 -2.1729609 -2.1729135 -2.1728761 -2.1724039 -2.1723990 -2.1717531 -2.1716491 -1.8270613 -0.6198041 -0.6176358 -0.6134254 -0.4605699 -0.3923341 0.0463402 0.0595317 0.0866751 0.1042479 0.1246135 0.1385446 0.1701981 0.2202131 0.2431354 0.2446495 0.2705865 0.2820878 0.3593760 0.4101358 0.4579490 0.5095665 0.7227437 0.7598272 0.7914818 0.8147570 0.8793970 0.9221300 0.9449481 0.9563119 1.0057269 1.0268277 1.0478266 1.0749302 1.1534025 1.1857276 1.2369124 1.3359274 1.3931656 1.4002191 1.4381358 1.4949386 1.5265680 1.5761976 1.5814807 1.6296069 1.7062524 1.7307031 1.7468597 1.8042245 1.9428952 1.9774606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.66999999999985 walltime hamilt nach barrier 0.240180015563965 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 781.88 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.61905 0.76190 578 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6381306 -3.6380078 -3.6356513 -3.6355304 -3.6274622 -3.6269177 -2.1733390 -2.1733093 -2.1730186 -2.1729952 -2.1729175 -2.1728841 -2.1724429 -2.1724252 -2.1717306 -2.1716432 -1.8265348 -0.6311519 -0.6156427 -0.6081802 -0.4319855 -0.3933715 0.0437952 0.0519390 0.1042741 0.1096951 0.1150313 0.1404035 0.1581282 0.2064678 0.2143755 0.2174275 0.2243469 0.2539733 0.4129188 0.4365568 0.4601489 0.5387259 0.6447536 0.7544694 0.7561646 0.8596676 0.8994351 0.9006030 0.9453896 1.0008415 1.0298016 1.0615950 1.0741529 1.1163731 1.1531332 1.1559674 1.2555625 1.2684212 1.2980847 1.3540318 1.4310782 1.4429818 1.6029946 1.6918877 1.7156567 1.7255498 1.7420995 1.7740475 1.8167312 1.8490383 1.8637955 1.9247750 1.9854316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.62999999999988 walltime hamilt nach barrier 0.239624977111816 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.18 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.66667 0.76190 579 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6390423 -3.6379675 -3.6356838 -3.6346182 -3.6275598 -3.6268230 -2.1733606 -2.1732944 -2.1730131 -2.1729798 -2.1729034 -2.1728693 -2.1724135 -2.1724082 -2.1717207 -2.1716357 -1.8266726 -0.6283268 -0.6167313 -0.6088859 -0.4411346 -0.3916070 0.0458954 0.0583667 0.1007150 0.1034316 0.1151699 0.1479616 0.1497194 0.2067909 0.2247555 0.2255221 0.2332954 0.2634752 0.4112671 0.4355779 0.4420173 0.5361866 0.6510021 0.7517817 0.7658360 0.8483778 0.8971379 0.9018662 0.9651339 1.0069230 1.0181495 1.0535250 1.0895419 1.1007487 1.1621594 1.1912002 1.2151813 1.2568986 1.2962634 1.3279337 1.4251440 1.4409422 1.6169125 1.6698187 1.6964811 1.7172654 1.7450725 1.8209054 1.8384641 1.8535009 1.8780366 1.9104544 1.9666906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.65000000000009 walltime hamilt nach barrier 0.241504907608032 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 651.50 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.71429 0.76190 580 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398051 -3.6378906 -3.6357542 -3.6338607 -3.6276370 -3.6267492 -2.1734044 -2.1732883 -2.1730046 -2.1729842 -2.1729237 -2.1728787 -2.1724097 -2.1724051 -2.1717341 -2.1716379 -1.8267831 -0.6247700 -0.6177465 -0.6105676 -0.4480887 -0.3908413 0.0458848 0.0625829 0.0965916 0.1029727 0.1190113 0.1390458 0.1588407 0.2093847 0.2304290 0.2328299 0.2469399 0.2720991 0.3992270 0.4112566 0.4429717 0.5201304 0.6696203 0.7684763 0.7930180 0.8171805 0.8958418 0.9096435 0.9713402 1.0056427 1.0179190 1.0304186 1.0473945 1.1110670 1.1530091 1.2024469 1.2167110 1.2719733 1.3269562 1.3542848 1.4301481 1.4515869 1.5910945 1.6445407 1.6625921 1.6901249 1.7243386 1.7541797 1.8169183 1.8826372 1.9017186 1.9569325 1.9702796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.67000000000007 walltime hamilt nach barrier 0.244081020355225 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.76190 0.76190 581 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402936 -3.6378415 -3.6357990 -3.6333774 -3.6276866 -3.6267019 -2.1734318 -2.1732796 -2.1729925 -2.1729833 -2.1729243 -2.1728724 -2.1724094 -2.1723913 -2.1717367 -2.1716588 -1.8268546 -0.6209541 -0.6184536 -0.6131023 -0.4524220 -0.3906421 0.0449453 0.0642975 0.0929102 0.1067175 0.1233385 0.1319622 0.1649357 0.2142671 0.2369842 0.2378642 0.2570895 0.2784464 0.3692558 0.4076186 0.4416328 0.5045300 0.6959509 0.7763106 0.8011658 0.8246678 0.8947356 0.9112242 0.9562056 0.9875961 1.0155506 1.0234434 1.0320492 1.1027729 1.1250045 1.1961853 1.2367200 1.3273589 1.3780695 1.3839744 1.4461350 1.4755583 1.5493030 1.6004810 1.6113872 1.6401642 1.7189523 1.7341690 1.7669639 1.8485766 1.9448461 1.9698500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.21000000000004 walltime hamilt nach barrier 0.160860061645508 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.39 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.80952 0.76190 582 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6404608 -3.6378237 -3.6358142 -3.6332123 -3.6277038 -3.6266852 -2.1734400 -2.1732267 -2.1729813 -2.1729695 -2.1729205 -2.1728726 -2.1724000 -2.1723909 -2.1717319 -2.1716395 -1.8268793 -0.6188865 -0.6180373 -0.6153828 -0.4538923 -0.3906252 0.0444579 0.0646722 0.0916308 0.1091011 0.1251543 0.1287471 0.1668798 0.2166390 0.2396603 0.2413152 0.2607676 0.2810359 0.3551758 0.4073479 0.4401777 0.4984748 0.7158210 0.7545330 0.8189103 0.8398683 0.8901969 0.9057070 0.9556061 0.9632655 1.0201420 1.0225056 1.0351041 1.0866206 1.1211401 1.1938350 1.2448693 1.3526415 1.3978054 1.4272475 1.4407973 1.5032731 1.5289762 1.5618433 1.5643655 1.6358642 1.7083799 1.7196927 1.7687596 1.8277787 1.9472801 1.9914038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.67000000000007 walltime hamilt nach barrier 0.246240139007568 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.69 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.57143 0.80952 583 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6376560 -3.6375207 -3.6361446 -3.6360117 -3.6273547 -3.6270240 -2.1733444 -2.1733203 -2.1730482 -2.1730003 -2.1729230 -2.1729095 -2.1724679 -2.1724454 -2.1717508 -2.1716793 -1.8264135 -0.6330733 -0.6147844 -0.6080036 -0.4221610 -0.3968137 0.0404487 0.0458207 0.1102418 0.1143212 0.1197467 0.1318605 0.1688790 0.2028428 0.2044769 0.2104065 0.2211083 0.2455721 0.4075356 0.4371065 0.4750570 0.5299085 0.6448418 0.7568578 0.7707407 0.8590701 0.8954800 0.9000397 0.9371448 0.9860554 1.0271829 1.0467397 1.0887444 1.1249524 1.1316354 1.1402062 1.2701152 1.2820137 1.3577978 1.4075308 1.4302760 1.4548291 1.5837047 1.6455710 1.7069644 1.7085679 1.7229730 1.7642231 1.7748903 1.8688998 1.8959565 1.9062217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.71000000000004 walltime hamilt nach barrier 0.244255065917969 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1707.66 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.61905 0.80952 584 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6386346 -3.6374800 -3.6361810 -3.6350327 -3.6274593 -3.6269205 -2.1733586 -2.1733117 -2.1730337 -2.1730180 -2.1729231 -2.1728855 -2.1724703 -2.1724481 -2.1717309 -2.1716575 -1.8265046 -0.6309889 -0.6155740 -0.6086285 -0.4310937 -0.3929033 0.0432074 0.0513393 0.1058607 0.1106267 0.1145739 0.1411272 0.1580262 0.2016783 0.2175714 0.2177384 0.2252026 0.2546727 0.4101204 0.4360889 0.4529086 0.5297730 0.6417707 0.7657092 0.7677901 0.8490410 0.8878130 0.9077296 0.9567856 1.0014505 1.0208989 1.0580022 1.0838360 1.1123999 1.1476182 1.1783929 1.2496600 1.2719840 1.3085124 1.3529187 1.4250185 1.4415360 1.6068557 1.6956296 1.7010196 1.7321251 1.7372094 1.7813291 1.8195521 1.8517225 1.8616817 1.9218853 1.9719929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.60999999999990 walltime hamilt nach barrier 0.242574930191040 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1881.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 627.05 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.08 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 1.0 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.66667 0.80952 585 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6395115 -3.6373936 -3.6362625 -3.6341617 -3.6275471 -3.6268349 -2.1733792 -2.1732917 -2.1730316 -2.1729996 -2.1729263 -2.1728824 -2.1724413 -2.1724252 -2.1717361 -2.1716476 -1.8265840 -0.6279223 -0.6164333 -0.6102192 -0.4383510 -0.3904564 0.0427476 0.0603881 0.1043170 0.1067686 0.1116280 0.1484049 0.1510581 0.2019491 0.2235535 0.2255285 0.2375310 0.2641293 0.4041434 0.4205945 0.4355316 0.5149098 0.6522655 0.7799812 0.7967226 0.8240907 0.8815129 0.9149325 0.9732334 1.0098044 1.0157003 1.0397973 1.0715237 1.0896105 1.1859235 1.2109733 1.2177330 1.2720697 1.3220349 1.3389644 1.4210646 1.4492248 1.6032652 1.6676378 1.6987598 1.7109951 1.7246850 1.7871309 1.8246593 1.8727248 1.8837985 1.9344122 1.9653820 1.9953608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.27999999999997 walltime hamilt nach barrier 0.228156089782715 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 752.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.83 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.71429 0.80952 586 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401458 -3.6373306 -3.6363222 -3.6335362 -3.6276106 -3.6267734 -2.1734259 -2.1732590 -2.1730283 -2.1729994 -2.1729286 -2.1728756 -2.1724434 -2.1724244 -2.1717478 -2.1716478 -1.8266429 -0.6242437 -0.6171662 -0.6126914 -0.4434422 -0.3891902 0.0415066 0.0680205 0.1004672 0.1093601 0.1105065 0.1404920 0.1589824 0.2059758 0.2289878 0.2317808 0.2474374 0.2725904 0.3800150 0.4062851 0.4299327 0.4987363 0.6734989 0.7909824 0.8067469 0.8316029 0.8811967 0.9222096 0.9662789 1.0031872 1.0100344 1.0342735 1.0431151 1.0849363 1.1489572 1.2127593 1.2425429 1.3131479 1.3563157 1.3737078 1.4400927 1.4602861 1.5703019 1.6381072 1.6480981 1.6639073 1.7039427 1.7536060 1.8003436 1.8703557 1.9302058 1.9697810 1.9939380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.55999999999995 walltime hamilt nach barrier 0.227310180664062 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.20 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.76190 0.80952 587 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404786 -3.6372974 -3.6363528 -3.6332086 -3.6276445 -3.6267407 -2.1734148 -2.1732373 -2.1730163 -2.1730049 -2.1729289 -2.1728761 -2.1724412 -2.1724131 -2.1717284 -2.1716498 -1.8266743 -0.6205688 -0.6175817 -0.6156911 -0.4460608 -0.3886975 0.0405564 0.0719669 0.0982161 0.1104122 0.1129985 0.1351954 0.1628501 0.2105881 0.2352660 0.2369131 0.2492301 0.2779449 0.3582294 0.4038007 0.4233175 0.4896794 0.6972842 0.7616049 0.8312315 0.8589789 0.8889306 0.9163608 0.9539331 0.9769900 1.0017116 1.0387331 1.0463387 1.0820664 1.1144190 1.2058265 1.2592425 1.3539832 1.3922266 1.4233118 1.4542147 1.4896131 1.5476604 1.5698654 1.5853830 1.6371605 1.7003535 1.7224101 1.7884497 1.8705947 1.9221645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.66999999999985 walltime hamilt nach barrier 0.246336936950684 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.80 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.38 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.52381 0.85714 588 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6371587 -3.6370175 -3.6366507 -3.6365113 -3.6272436 -3.6271333 -2.1733460 -2.1733276 -2.1730484 -2.1730089 -2.1729345 -2.1729111 -2.1724767 -2.1724659 -2.1717554 -2.1716786 -1.8263501 -0.6341056 -0.6142893 -0.6079111 -0.4131063 -0.4025920 0.0350198 0.0468653 0.1153612 0.1170613 0.1237600 0.1244106 0.1799744 0.1913844 0.2036098 0.2057972 0.2214646 0.2382135 0.3982464 0.4424299 0.4886121 0.5180885 0.6548206 0.7582131 0.7859653 0.8650573 0.8936242 0.8964914 0.9255928 0.9619291 1.0126264 1.0350415 1.0980521 1.1118765 1.1202986 1.1480571 1.2880723 1.3039266 1.4315565 1.4326434 1.4460851 1.4905712 1.5364370 1.6046519 1.6587543 1.6719726 1.6958888 1.7416877 1.8111668 1.8791531 1.8950862 1.9378751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.69000000000005 walltime hamilt nach barrier 0.245605945587158 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.50 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.57143 0.85714 589 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6381855 -3.6369774 -3.6366906 -3.6354859 -3.6273525 -3.6270252 -2.1733403 -2.1733214 -2.1730440 -2.1730076 -2.1729227 -2.1729004 -2.1724756 -2.1724589 -2.1717365 -2.1716769 -1.8263835 -0.6329069 -0.6147122 -0.6084426 -0.4213714 -0.3962468 0.0404436 0.0444866 0.1117022 0.1146050 0.1204701 0.1327134 0.1682878 0.1953623 0.2112027 0.2117164 0.2207196 0.2459346 0.4041000 0.4374164 0.4675604 0.5205562 0.6434463 0.7688556 0.7804849 0.8517913 0.8822201 0.9077907 0.9454462 0.9841911 1.0118926 1.0575049 1.0891358 1.1211516 1.1321965 1.1567705 1.2664704 1.2951398 1.3615739 1.4031128 1.4332979 1.4489287 1.5917524 1.6363247 1.6885433 1.7233836 1.7284413 1.7623466 1.7858187 1.8645258 1.8847326 1.9182275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.61000000000013 walltime hamilt nach barrier 0.243741989135742 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.030 280.14 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.61905 0.85714 590 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6391575 -3.6368838 -3.6367827 -3.6345215 -3.6274496 -3.6269290 -2.1733523 -2.1732886 -2.1730348 -2.1730251 -2.1729242 -2.1728886 -2.1724545 -2.1724360 -2.1717274 -2.1716403 -1.8264167 -0.6305478 -0.6153082 -0.6099260 -0.4284991 -0.3915690 0.0403822 0.0515369 0.1101576 0.1111323 0.1154542 0.1430206 0.1578953 0.1945509 0.2185638 0.2192177 0.2290441 0.2549156 0.4024804 0.4299053 0.4367358 0.5073916 0.6449299 0.7898336 0.7979532 0.8321823 0.8713131 0.9153658 0.9643709 1.0021739 1.0122514 1.0498932 1.0692143 1.0983412 1.1725953 1.2121933 1.2544307 1.2858398 1.3316833 1.3587034 1.4202988 1.4495718 1.5981118 1.6882867 1.6980373 1.7124930 1.7444064 1.7761933 1.8102366 1.8303951 1.8895492 1.9446187 1.9587011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.69000000000005 walltime hamilt nach barrier 0.244666099548340 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.08 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.66667 0.85714 591 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399235 -3.6368560 -3.6368087 -3.6337654 -3.6275256 -3.6268542 -2.1733730 -2.1732496 -2.1730456 -2.1730088 -2.1729330 -2.1728821 -2.1724406 -2.1724185 -2.1717329 -2.1716371 -1.8264451 -0.6273092 -0.6159261 -0.6122885 -0.4339470 -0.3885966 0.0380850 0.0634011 0.1056203 0.1101715 0.1127539 0.1495217 0.1524647 0.1966883 0.2223804 0.2254154 0.2404071 0.2642877 0.3879507 0.4083968 0.4225912 0.4913798 0.6590855 0.7948220 0.8189638 0.8350325 0.8703222 0.9224595 0.9679849 1.0008690 1.0127754 1.0514099 1.0543237 1.0633444 1.1958844 1.2279156 1.2502392 1.3044662 1.3484362 1.3643252 1.4247382 1.4592612 1.5803019 1.6628510 1.6794726 1.6970170 1.7160646 1.7666725 1.8010912 1.8592656 1.9194456 1.9560228 1.9799305 1.9998780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.61999999999989 walltime hamilt nach barrier 0.243517160415649 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.03 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.71429 0.85714 592 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404141 -3.6369030 -3.6367607 -3.6332840 -3.6275743 -3.6268069 -2.1733712 -2.1732289 -2.1730488 -2.1730092 -2.1729358 -2.1728792 -2.1724314 -2.1724055 -2.1717327 -2.1716380 -1.8264643 -0.6236184 -0.6163924 -0.6153305 -0.4373526 -0.3870428 0.0363075 0.0751353 0.0997894 0.1062608 0.1163318 0.1433050 0.1583645 0.2022057 0.2279768 0.2302144 0.2439466 0.2721601 0.3645378 0.3995583 0.4110798 0.4807955 0.6806602 0.7710452 0.8324159 0.8657824 0.8832600 0.9285852 0.9584410 0.9879816 0.9936036 1.0385030 1.0534127 1.0724485 1.1540559 1.2250248 1.2693667 1.3473040 1.3832451 1.4092083 1.4530732 1.4707123 1.5591653 1.6129691 1.6262456 1.6474004 1.6848719 1.7379588 1.8100479 1.8653970 1.9492500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.51999999999998 walltime hamilt nach barrier 0.210378885269165 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.55 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.76190 0.85714 593 MATRIX SIZE 701 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6405832 -3.6369195 -3.6367447 -3.6331194 -3.6275917 -3.6267906 -2.1733691 -2.1732270 -2.1730503 -2.1730207 -2.1729443 -2.1728793 -2.1724310 -2.1724061 -2.1717241 -2.1716497 -1.8264711 -0.6208849 -0.6178317 -0.6165592 -0.4385098 -0.3865732 0.0356425 0.0815283 0.0957276 0.1047850 0.1183363 0.1406733 0.1601375 0.2054129 0.2319433 0.2363695 0.2383854 0.2754240 0.3547556 0.3984034 0.4044014 0.4773767 0.6944252 0.7558039 0.8368661 0.8823955 0.8962071 0.9317974 0.9464563 0.9715875 0.9881087 1.0367288 1.0571125 1.0792940 1.1330047 1.2181812 1.2804629 1.3635246 1.3988208 1.4483015 1.4620785 1.5063443 1.5446963 1.5676668 1.5793267 1.6302887 1.6813537 1.7206062 1.8021323 1.8941384 1.9231801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.61999999999989 walltime hamilt nach barrier 0.247909069061279 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 759.41 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.08 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.47619 0.90476 594 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6371576 -3.6370183 -3.6366515 -3.6365125 -3.6272449 -3.6271323 -2.1733548 -2.1733447 -2.1730227 -2.1730024 -2.1729413 -2.1729149 -2.1724849 -2.1724636 -2.1717600 -2.1716825 -1.8263503 -0.6341713 -0.6141884 -0.6079125 -0.4108053 -0.4050812 0.0322586 0.0525315 0.1119699 0.1162738 0.1246104 0.1255103 0.1800559 0.1912840 0.2047418 0.2053953 0.2248307 0.2326236 0.3892145 0.4496106 0.4995698 0.5047094 0.6723336 0.7592876 0.7987063 0.8778802 0.8877756 0.9020064 0.9108699 0.9329459 0.9965133 1.0272326 1.0761965 1.0791743 1.1464581 1.1743879 1.3031400 1.3462281 1.4056857 1.4340114 1.5029429 1.5216310 1.5340752 1.5659328 1.6311069 1.6367027 1.6882446 1.7294499 1.8177985 1.8794107 1.9164130 1.9568890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.50999999999999 walltime hamilt nach barrier 0.237911939620972 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 816.67 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.50 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.52381 0.90476 595 MATRIX SIZE 700 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6377049 -3.6372021 -3.6364702 -3.6359681 -3.6272426 -3.6271335 -2.1733386 -2.1733278 -2.1730290 -2.1730138 -2.1729170 -2.1729063 -2.1724726 -2.1724701 -2.1717357 -2.1716800 -1.8263202 -0.6339388 -0.6142157 -0.6083457 -0.4123640 -0.4019790 0.0345661 0.0459196 0.1156971 0.1183911 0.1247176 0.1254024 0.1783419 0.1875259 0.2074825 0.2076258 0.2208871 0.2382752 0.3953418 0.4423087 0.4811448 0.5084819 0.6549315 0.7695146 0.7955981 0.8576769 0.8804040 0.9035617 0.9320157 0.9591711 0.9950896 1.0522954 1.0984293 1.1161275 1.1256317 1.1497698 1.2848554 1.3181650 1.4210448 1.4384307 1.4474510 1.4911983 1.5443883 1.5946169 1.6572727 1.6654574 1.7059156 1.7497930 1.8147838 1.8691419 1.8941072 1.9429712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.40000000000009 walltime hamilt nach barrier 0.233988046646118 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.94 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 781.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.88 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.57143 0.90476 596 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6387507 -3.6373034 -3.6363714 -3.6349330 -3.6273466 -3.6270299 -2.1733371 -2.1733091 -2.1730623 -2.1730311 -2.1729275 -2.1729011 -2.1724658 -2.1724654 -2.1717381 -2.1716681 -1.8262961 -0.6324418 -0.6144739 -0.6097151 -0.4189274 -0.3947500 0.0394969 0.0419075 0.1151909 0.1160020 0.1227433 0.1350449 0.1668511 0.1874851 0.2132936 0.2175137 0.2213520 0.2458098 0.3967682 0.4321848 0.4497103 0.4974069 0.6481327 0.7956356 0.8001523 0.8416928 0.8660255 0.9109595 0.9517898 0.9804000 1.0005890 1.0605618 1.0797569 1.1093413 1.1545862 1.1898639 1.2725381 1.3199082 1.3697095 1.4006580 1.4411747 1.4505691 1.5886358 1.6322489 1.6735103 1.7193830 1.7312594 1.7768937 1.7870766 1.8227327 1.9066732 1.9489415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.28999999999996 walltime hamilt nach barrier 0.225883960723877 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2785.46 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.61905 0.90476 597 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396310 -3.6373885 -3.6362871 -3.6340627 -3.6274327 -3.6269427 -2.1733430 -2.1732381 -2.1730535 -2.1730167 -2.1729283 -2.1728832 -2.1724510 -2.1724381 -2.1717348 -2.1716316 -1.8262788 -0.6298687 -0.6148693 -0.6119453 -0.4243051 -0.3895031 0.0357833 0.0517673 0.1109238 0.1169146 0.1185784 0.1455284 0.1581800 0.1878684 0.2181254 0.2196421 0.2338192 0.2547245 0.3890458 0.4156255 0.4203022 0.4821612 0.6542476 0.7936825 0.8201072 0.8468286 0.8674747 0.9152307 0.9620392 0.9789946 1.0272118 1.0494519 1.0569668 1.0802452 1.2011366 1.2470422 1.2690100 1.3120249 1.3552821 1.3760339 1.4203185 1.4608125 1.5782875 1.6695114 1.6891404 1.7202552 1.7491456 1.7572121 1.7772693 1.8241050 1.9227009 1.9470766 1.9797231 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.19000000000005 walltime hamilt nach barrier 0.156213045120239 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.82 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.66667 0.90476 598 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402683 -3.6374516 -3.6362267 -3.6334397 -3.6274959 -3.6268807 -2.1733419 -2.1732401 -2.1730744 -2.1730227 -2.1729502 -2.1728809 -2.1724576 -2.1724460 -2.1717369 -2.1716446 -1.8262681 -0.6265473 -0.6152608 -0.6148873 -0.4280997 -0.3862471 0.0325812 0.0650008 0.1035750 0.1145380 0.1199735 0.1519126 0.1534863 0.1921988 0.2200056 0.2250163 0.2410033 0.2638458 0.3704088 0.3969879 0.4037625 0.4709222 0.6708533 0.7762996 0.8265819 0.8669811 0.8886238 0.9197730 0.9605175 0.9826602 1.0032062 1.0368562 1.0565649 1.0856492 1.2007328 1.2494041 1.2738822 1.3413929 1.3771845 1.3994416 1.4340543 1.4692122 1.5626200 1.6420535 1.6723102 1.6791497 1.6890094 1.7466313 1.8134739 1.8437157 1.9399825 1.9824078 1.9915248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.68999999999983 walltime hamilt nach barrier 0.247977972030640 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.78 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 781.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.72 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.71429 0.90476 599 MATRIX SIZE 702 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6406029 -3.6374851 -3.6361943 -3.6331135 -3.6275288 -3.6268483 -2.1733585 -2.1732282 -2.1730701 -2.1730257 -2.1729526 -2.1728798 -2.1724479 -2.1724467 -2.1717262 -2.1716409 -1.8262631 -0.6230417 -0.6181534 -0.6154969 -0.4300580 -0.3847311 0.0308604 0.0779767 0.0943711 0.1121384 0.1227820 0.1481846 0.1571122 0.1983622 0.2238741 0.2281007 0.2394912 0.2703294 0.3561432 0.3883936 0.3925711 0.4655172 0.6888133 0.7588664 0.8273886 0.8790967 0.9113787 0.9332982 0.9534354 0.9753993 0.9848696 1.0141824 1.0657738 1.1107868 1.1647576 1.2359660 1.2936134 1.3641548 1.3977872 1.4398618 1.4686296 1.4932438 1.5701993 1.5841820 1.6049622 1.6388946 1.6660554 1.7286301 1.8150362 1.8733976 1.9787187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.51999999999998 walltime hamilt nach barrier 0.243630170822144 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.94 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.88 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 1.1 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.42857 0.95238 600 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6376545 -3.6375214 -3.6361453 -3.6360133 -3.6273554 -3.6270236 -2.1733692 -2.1733361 -2.1730047 -2.1729992 -2.1729617 -2.1729109 -2.1724763 -2.1724532 -2.1717629 -2.1716788 -1.8264139 -0.6332619 -0.6144716 -0.6080058 -0.4209167 -0.3985343 0.0330624 0.0618314 0.1041146 0.1095709 0.1229940 0.1327170 0.1689609 0.2027294 0.2070508 0.2102788 0.2288079 0.2307984 0.3830698 0.4576511 0.4859480 0.5124260 0.6936686 0.7601681 0.8037741 0.8857853 0.8965659 0.8985751 0.9048023 0.9117097 0.9858198 1.0237678 1.0469209 1.0474663 1.1697998 1.2057630 1.3226777 1.3412456 1.3924815 1.4367398 1.4669311 1.5191036 1.5490903 1.5879036 1.6236578 1.6483234 1.7083355 1.7261781 1.8091018 1.8763614 1.9251756 1.9427779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.04999999999995 walltime hamilt nach barrier 0.214947938919067 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.75 Mflops TIME HAMILT (CPU) = 1.0, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.47619 0.95238 601 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6377043 -3.6372025 -3.6364677 -3.6359690 -3.6272433 -3.6271322 -2.1733458 -2.1733110 -2.1730104 -2.1730051 -2.1729201 -2.1728995 -2.1724722 -2.1724593 -2.1717339 -2.1716753 -1.8263203 -0.6340059 -0.6141117 -0.6083461 -0.4101063 -0.4044184 0.0315653 0.0517101 0.1125439 0.1173554 0.1246534 0.1275852 0.1783584 0.1877551 0.2072444 0.2083590 0.2243784 0.2323751 0.3872025 0.4489199 0.4926056 0.4947354 0.6735679 0.7702751 0.8089200 0.8633692 0.8806038 0.9012199 0.9187822 0.9331867 0.9803742 1.0473658 1.0764946 1.0927321 1.1444261 1.1734220 1.3027435 1.3554416 1.4039340 1.4289226 1.5142792 1.5217604 1.5375249 1.5575090 1.6198242 1.6429360 1.6964479 1.7386706 1.8156445 1.8777273 1.9113594 1.9588829 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.68000000000006 walltime hamilt nach barrier 0.241591930389404 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.75 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.52381 0.95238 602 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6382986 -3.6378123 -3.6358674 -3.6353837 -3.6272403 -3.6271346 -2.1733101 -2.1732930 -2.1730390 -2.1730225 -2.1729114 -2.1729026 -2.1724624 -2.1724427 -2.1717435 -2.1716603 -1.8262330 -0.6334586 -0.6139944 -0.6096049 -0.4100570 -0.4003148 0.0335282 0.0428189 0.1173827 0.1221480 0.1274018 0.1280164 0.1746377 0.1809912 0.2115975 0.2143252 0.2194706 0.2378460 0.3893724 0.4368656 0.4627712 0.4852115 0.6604067 0.7946832 0.8093904 0.8478185 0.8643525 0.9069635 0.9375858 0.9522488 0.9875684 1.0722574 1.0965096 1.1056972 1.1520162 1.1631052 1.2889571 1.3384533 1.4158100 1.4443297 1.4526799 1.4954267 1.5602352 1.5729779 1.6536050 1.6643685 1.7112853 1.7741541 1.8087638 1.8365545 1.9068345 1.9602014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.54000000000019 walltime hamilt nach barrier 0.216771125793457 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 740.13 Mflops Seclr4(Backtransform (CPU)) : 0.030 279.34 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.57143 0.95238 603 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6392765 -3.6379093 -3.6357767 -3.6344218 -3.6273365 -3.6270382 -2.1733189 -2.1732605 -2.1730575 -2.1730486 -2.1729114 -2.1729045 -2.1724512 -2.1724369 -2.1717429 -2.1716497 -1.8261590 -0.6317163 -0.6140902 -0.6116967 -0.4149422 -0.3924451 0.0354639 0.0401608 0.1173828 0.1220773 0.1264483 0.1383971 0.1653867 0.1803562 0.2159165 0.2163640 0.2271113 0.2452871 0.3850989 0.4194896 0.4288390 0.4712975 0.6586864 0.7924487 0.8124531 0.8618666 0.8690504 0.9076064 0.9476381 0.9577270 1.0255368 1.0640947 1.0672292 1.0921146 1.1839782 1.2292125 1.2909904 1.3431324 1.3822098 1.4057414 1.4416024 1.4654914 1.5720180 1.6400464 1.6573304 1.7147259 1.7329341 1.7822848 1.7864419 1.7962262 1.9391926 1.9699782 1.9712704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.70000000000005 walltime hamilt nach barrier 0.241153001785278 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.61905 0.95238 604 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400447 -3.6379868 -3.6357049 -3.6336679 -3.6274114 -3.6269615 -2.1733113 -2.1732325 -2.1730825 -2.1730265 -2.1729500 -2.1728740 -2.1724499 -2.1724407 -2.1717277 -2.1716335 -1.8261032 -0.6290124 -0.6144922 -0.6142999 -0.4187034 -0.3869062 0.0301044 0.0505105 0.1130235 0.1225202 0.1248046 0.1481580 0.1596594 0.1823960 0.2150626 0.2205939 0.2373719 0.2541220 0.3722005 0.3975726 0.4026340 0.4600748 0.6688929 0.7755405 0.8154268 0.8780467 0.8920060 0.9070750 0.9435674 0.9754587 1.0197035 1.0522153 1.0690789 1.0843202 1.2211024 1.2735596 1.2877913 1.3458730 1.3741486 1.4057762 1.4251933 1.4726915 1.5619367 1.6494414 1.6720296 1.7273446 1.7311270 1.7490747 1.7698552 1.8275638 1.9195888 1.9681793 1.9875619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.67999999999984 walltime hamilt nach barrier 0.245825052261353 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2870.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1913.73 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 740.80 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.83 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.66667 0.95238 605 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6405379 -3.6380363 -3.6356597 -3.6331890 -3.6274597 -3.6269138 -2.1733254 -2.1732355 -2.1731043 -2.1730350 -2.1729628 -2.1728754 -2.1724604 -2.1724525 -2.1717224 -2.1716432 -1.8260687 -0.6257175 -0.6177619 -0.6144985 -0.4210678 -0.3837079 0.0267590 0.0617539 0.1064182 0.1198822 0.1270186 0.1539043 0.1564122 0.1889401 0.2147856 0.2242464 0.2400854 0.2625905 0.3583996 0.3786188 0.3871434 0.4534087 0.6853962 0.7621198 0.8152094 0.8732485 0.9098028 0.9290915 0.9427077 0.9816345 0.9919872 1.0314145 1.0733832 1.1279500 1.2064327 1.2629964 1.2953114 1.3666408 1.3894127 1.4304601 1.4629688 1.4783049 1.5657928 1.6273519 1.6470180 1.6544019 1.6819614 1.7353367 1.8305847 1.8448132 1.9369918 1.9872124 1.9968768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 706 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 706 2 allocate phsc 0.0 MB dimensions 706 cputime hamilt nach barrier 1.65000000000009 walltime hamilt nach barrier 0.248821020126343 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2932.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1954.98 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 795.24 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.67 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.71429 0.95238 606 MATRIX SIZE 706 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6407075 -3.6380537 -3.6356438 -3.6330251 -3.6274759 -3.6268975 -2.1733484 -2.1732451 -2.1731090 -2.1730302 -2.1729653 -2.1728821 -2.1724727 -2.1724704 -2.1717299 -2.1716399 -1.8260570 -0.6231291 -0.6203271 -0.6145780 -0.4218738 -0.3826737 0.0256224 0.0674305 0.1025466 0.1187600 0.1281395 0.1552543 0.1555290 0.1937304 0.2147155 0.2256223 0.2385780 0.2664840 0.3536872 0.3708054 0.3814469 0.4512035 0.6947951 0.7556156 0.8150053 0.8669559 0.9199512 0.9417334 0.9525693 0.9613141 0.9897217 1.0196038 1.0855916 1.1507997 1.1841827 1.2462613 1.3135451 1.3654600 1.3976550 1.4406648 1.4787451 1.5435716 1.5543525 1.5987162 1.6099206 1.6304472 1.6537072 1.7339611 1.8197192 1.8774885 1.9709145 1.9847741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.62000000000012 walltime hamilt nach barrier 0.245071172714233 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 662.80 Mflops Seclr4(Backtransform (CPU)) : 0.010 845.25 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.38095 1.00000 607 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6381303 -3.6380089 -3.6356526 -3.6355325 -3.6274622 -3.6269184 -2.1733834 -2.1733305 -2.1729954 -2.1729919 -2.1729329 -2.1729068 -2.1724686 -2.1724468 -2.1717376 -2.1716777 -1.8265353 -0.6314369 -0.6150962 -0.6081832 -0.4324141 -0.3934952 0.0366522 0.0731515 0.0934689 0.1037492 0.1193641 0.1411946 0.1582202 0.2107986 0.2142485 0.2173586 0.2291213 0.2368308 0.3816596 0.4661136 0.4676189 0.5221999 0.7129376 0.7604971 0.7985394 0.8800486 0.8809161 0.9049611 0.9174253 0.9268349 0.9815125 1.0157208 1.0179854 1.0271797 1.1662044 1.2353185 1.2954054 1.3414136 1.4064308 1.4385552 1.4396073 1.5257012 1.5455023 1.5498648 1.6413234 1.6817288 1.7475221 1.7584039 1.8005652 1.8746309 1.8884871 1.9162116 1.9967077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.64000000000010 walltime hamilt nach barrier 0.243246078491211 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.12 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.42857 1.00000 608 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6381854 -3.6369758 -3.6366903 -3.6354871 -3.6273532 -3.6270240 -2.1733545 -2.1733175 -2.1730062 -2.1730013 -2.1729229 -2.1729133 -2.1724744 -2.1724517 -2.1717504 -2.1716766 -1.8263838 -0.6331000 -0.6143917 -0.6084452 -0.4201852 -0.3978906 0.0321867 0.0610013 0.1048266 0.1108894 0.1230530 0.1343943 0.1683425 0.1963747 0.2111060 0.2134709 0.2288147 0.2299542 0.3820186 0.4564690 0.4772264 0.5045696 0.6956449 0.7712883 0.8131444 0.8676565 0.8795567 0.8960774 0.9156828 0.9202020 0.9712843 1.0430631 1.0494399 1.0656735 1.1660380 1.2032151 1.3227367 1.3380171 1.3972098 1.4357327 1.4650766 1.5261214 1.5525525 1.5808478 1.6254096 1.6533640 1.7191747 1.7290636 1.8053990 1.8706983 1.9297511 1.9418909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.50999999999999 walltime hamilt nach barrier 0.219904899597168 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.39 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.47619 1.00000 609 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6382982 -3.6378128 -3.6358657 -3.6353849 -3.6272410 -3.6271333 -2.1733149 -2.1732998 -2.1730238 -2.1730089 -2.1729122 -2.1729072 -2.1724615 -2.1724510 -2.1717414 -2.1716636 -1.8262331 -0.6335225 -0.6138951 -0.6096071 -0.4082196 -0.4022923 0.0298541 0.0486565 0.1147933 0.1204658 0.1269395 0.1312984 0.1744899 0.1815333 0.2115190 0.2145411 0.2230919 0.2317001 0.3829780 0.4432411 0.4713229 0.4747323 0.6792303 0.7941776 0.8211590 0.8420602 0.8654295 0.9086272 0.9243019 0.9265806 0.9789506 1.0766027 1.0785469 1.1186662 1.1439321 1.1687118 1.3062481 1.3638555 1.4026286 1.4304322 1.5188609 1.5202607 1.5478993 1.5567541 1.6177284 1.6455962 1.7048297 1.7689678 1.8040359 1.8573285 1.9088185 1.9741805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.54999999999995 walltime hamilt nach barrier 0.243000984191895 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 412.94 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.52381 1.00000 610 MATRIX SIZE 697 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6388640 -3.6384058 -3.6352884 -3.6348339 -3.6272367 -3.6271364 -2.1733030 -2.1732827 -2.1730513 -2.1730505 -2.1729105 -2.1729083 -2.1724494 -2.1724477 -2.1717395 -2.1716577 -1.8260964 -0.6327073 -0.6136447 -0.6115686 -0.4063145 -0.3977075 0.0316606 0.0379290 0.1208768 0.1280352 0.1314190 0.1320269 0.1706128 0.1746459 0.2158697 0.2167592 0.2213300 0.2371905 0.3798178 0.4237702 0.4404285 0.4594832 0.6708885 0.7919779 0.8058002 0.8634865 0.8723195 0.9096081 0.9241526 0.9473745 1.0145585 1.0853975 1.0866400 1.0904767 1.1707183 1.2039384 1.3035744 1.3509543 1.4195955 1.4497867 1.4608543 1.5020917 1.5556806 1.5784337 1.6439796 1.6669232 1.7205036 1.7877001 1.7968277 1.8296723 1.9152628 1.9711901 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.40000000000009 walltime hamilt nach barrier 0.232995033264160 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.010 855.05 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.57143 1.00000 611 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6397503 -3.6384956 -3.6352073 -3.6339674 -3.6273226 -3.6270493 -2.1733053 -2.1732582 -2.1730671 -2.1730637 -2.1729241 -2.1729055 -2.1724497 -2.1724404 -2.1717397 -2.1716527 -1.8259843 -0.6307960 -0.6141996 -0.6135968 -0.4096294 -0.3895115 0.0295895 0.0378584 0.1217759 0.1284201 0.1320400 0.1423725 0.1650150 0.1744055 0.2127823 0.2182186 0.2325989 0.2445881 0.3697876 0.3987983 0.4096121 0.4488800 0.6742047 0.7708333 0.8042645 0.8832552 0.8936704 0.8989699 0.9255194 0.9767135 1.0373056 1.0698576 1.0745869 1.0816837 1.2086120 1.2660588 1.3146496 1.3556259 1.3978533 1.4197356 1.4466630 1.4826548 1.5615282 1.6397415 1.6407195 1.7135367 1.7274711 1.7782173 1.7819896 1.8126313 1.9396193 1.9553077 1.9822506 1.9949957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.26999999999998 walltime hamilt nach barrier 0.222743034362793 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.280 1178.35 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 721.18 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.61905 1.00000 612 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6403883 -3.6385596 -3.6351485 -3.6333449 -3.6273834 -3.6269845 -2.1732942 -2.1732164 -2.1730710 -2.1730160 -2.1729182 -2.1728659 -2.1724491 -2.1724408 -2.1717117 -2.1716203 -1.8259052 -0.6280542 -0.6173247 -0.6136548 -0.4119819 -0.3840424 0.0239379 0.0465582 0.1185904 0.1273691 0.1320517 0.1504512 0.1634512 0.1787042 0.2096019 0.2211623 0.2392854 0.2531813 0.3576009 0.3740489 0.3870067 0.4413285 0.6865571 0.7592015 0.8025297 0.8758016 0.8994851 0.9079463 0.9361336 1.0003697 1.0059681 1.0576396 1.0792122 1.1273337 1.2338932 1.2894196 1.3050108 1.3708450 1.3817177 1.4274813 1.4548717 1.4847738 1.5620511 1.6416968 1.6474405 1.7052041 1.7273905 1.7384124 1.7968108 1.8376887 1.9103396 1.9519135 1.9771518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.66999999999985 walltime hamilt nach barrier 0.247583866119385 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3860.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1930.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 723.81 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.08 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.28571 0.66667 1.00000 613 MATRIX SIZE 703 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6407251 -3.6385944 -3.6351206 -3.6330198 -3.6274166 -3.6269531 -2.1732940 -2.1732359 -2.1731270 -2.1730424 -2.1729775 -2.1728810 -2.1724638 -2.1724556 -2.1717099 -2.1716261 -1.8258645 -0.6249549 -0.6205822 -0.6137186 -0.4132026 -0.3813483 0.0210815 0.0534410 0.1148583 0.1257038 0.1327902 0.1537911 0.1633003 0.1865684 0.2062429 0.2232244 0.2394088 0.2601907 0.3530571 0.3574859 0.3726523 0.4373440 0.6982126 0.7559951 0.8022089 0.8541615 0.9099018 0.9161745 0.9461338 0.9827196 1.0102308 1.0423982 1.1019917 1.1769680 1.2152533 1.2647084 1.3198698 1.3683873 1.3839557 1.4386886 1.4861629 1.5172663 1.5960408 1.6099949 1.6342999 1.6460499 1.6674371 1.7440558 1.8312704 1.8667793 1.9162851 1.9577555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.24000000000001 walltime hamilt nach barrier 0.161031007766724 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.71 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 0.47619 0.47619 0.47619 614 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6410285 -3.6409904 -3.6328167 -3.6327791 -3.6271815 -3.6271732 -2.1731812 -2.1731681 -2.1731526 -2.1731394 -2.1729051 -2.1728997 -2.1724950 -2.1724810 -2.1717233 -2.1716906 -1.8250057 -0.6267334 -0.6266631 -0.6108415 -0.3764564 -0.3699372 0.0005040 0.0009235 0.1520839 0.1522356 0.1606223 0.1655961 0.1697283 0.1757080 0.2100949 0.2402949 0.2423553 0.2564932 0.2747183 0.2863658 0.3493663 0.3517036 0.7037352 0.7124841 0.7634047 0.7652206 0.9059717 0.9113965 0.9185077 1.0705228 1.1119170 1.1468785 1.1850525 1.1886528 1.2222856 1.4099638 1.4267899 1.4318384 1.4895720 1.5288416 1.5507514 1.5607743 1.5803694 1.5810617 1.6126968 1.6285662 1.6915356 1.8629890 1.8745811 1.8918174 1.9178022 1.9491069 1.9715781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.33000000000015 walltime hamilt nach barrier 0.231355905532837 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2882.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.94 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 823.69 Mflops Seclr4(Backtransform (CPU)) : 0.030 291.58 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 1.00000 0.47619 615 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6401960 -3.6401960 -3.6334159 -3.6334159 -3.6279501 -3.6264594 -2.1734403 -2.1733413 -2.1729743 -2.1729743 -2.1728822 -2.1728822 -2.1723795 -2.1723484 -2.1718052 -2.1716852 -1.8277828 -0.6235320 -0.6100031 -0.6100031 -0.4902856 -0.3950769 0.0214633 0.0548074 0.0904370 0.0904370 0.1032814 0.1876405 0.1876405 0.2275485 0.2596588 0.2671134 0.3045405 0.3369786 0.3369786 0.4387630 0.5561650 0.5561650 0.6651791 0.6795709 0.7055900 0.7915412 0.8362276 0.9049221 0.9049221 0.9418105 1.0159366 1.0443780 1.0443780 1.1008767 1.2112629 1.2668527 1.2668527 1.3467632 1.3829465 1.3938506 1.3938506 1.4320550 1.4358835 1.5699304 1.6281875 1.6281875 1.6337401 1.6954111 1.7459744 1.7459744 1.7556970 1.9582620 1.9798179 1.9798179 1.9813259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.31999999999994 walltime hamilt nach barrier 0.226768970489502 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.30 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.95238 0.52381 616 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401612 -3.6401569 -3.6334562 -3.6334525 -3.6279412 -3.6264671 -2.1734516 -2.1733478 -2.1729502 -2.1729469 -2.1728826 -2.1728684 -2.1723682 -2.1723394 -2.1717749 -2.1716700 -1.8277508 -0.6235887 -0.6105968 -0.6099560 -0.4878778 -0.3961349 0.0239124 0.0550119 0.0896884 0.0900303 0.1047900 0.1860118 0.1866968 0.2272726 0.2588896 0.2706887 0.2984761 0.3301254 0.3440162 0.4295426 0.5453094 0.5558401 0.6737577 0.6883579 0.7105935 0.8014309 0.8391822 0.9013152 0.9059277 0.9454173 1.0106073 1.0276135 1.0400713 1.1092378 1.2030453 1.2664318 1.2664788 1.3623723 1.3625539 1.3966075 1.4200090 1.4511258 1.4512113 1.5450165 1.6126521 1.6203605 1.6393158 1.6784867 1.7307176 1.7412381 1.7711529 1.9576424 1.9661561 1.9914133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.27999999999997 walltime hamilt nach barrier 0.223682165145874 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 651.50 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.86 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.90476 0.57143 617 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6400535 -3.6400414 -3.6335752 -3.6335626 -3.6279155 -3.6264906 -2.1734337 -2.1733353 -2.1729628 -2.1729376 -2.1728842 -2.1728621 -2.1723790 -2.1723371 -2.1717534 -2.1716676 -1.8276578 -0.6231967 -0.6122932 -0.6098203 -0.4834188 -0.3964884 0.0284642 0.0564221 0.0878961 0.0894576 0.1087323 0.1809402 0.1838597 0.2263779 0.2566026 0.2745097 0.2867752 0.3121252 0.3581962 0.4212944 0.5230495 0.5553072 0.6816589 0.7131167 0.7205491 0.8140917 0.8421895 0.9017693 0.9040179 0.9609890 0.9966926 1.0087289 1.0431529 1.1270434 1.1854563 1.2466558 1.2505436 1.3432414 1.3702177 1.4025154 1.4473905 1.4653372 1.4829205 1.5210701 1.6191084 1.6251196 1.6379724 1.6670687 1.7233502 1.7559901 1.8045002 1.9521711 1.9552380 1.9959030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.66000000000008 walltime hamilt nach barrier 0.246922969818115 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.87 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.78 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.17 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.04 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.95238 0.57143 618 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402154 -3.6400301 -3.6335837 -3.6334023 -3.6279329 -3.6264751 -2.1734629 -2.1733527 -2.1729559 -2.1729484 -2.1728818 -2.1728757 -2.1723771 -2.1723565 -2.1717592 -2.1716777 -1.8277189 -0.6236300 -0.6107051 -0.6103810 -0.4855273 -0.3971382 0.0263159 0.0551185 0.0874428 0.0916003 0.1059287 0.1840083 0.1859972 0.2270565 0.2581404 0.2744785 0.2928524 0.3305195 0.3431941 0.4208099 0.5426074 0.5484176 0.6852710 0.6919599 0.7171560 0.8114483 0.8385163 0.8929448 0.9124537 0.9492372 1.0006266 1.0272642 1.0327847 1.1124762 1.1975511 1.2462760 1.2931534 1.3500514 1.3747931 1.3960588 1.4351268 1.4553729 1.4684505 1.5330145 1.6081135 1.6106469 1.6350000 1.6600096 1.7294755 1.7328607 1.7817111 1.9524071 1.9671207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.54999999999995 walltime hamilt nach barrier 0.216123104095459 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 762.22 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.62 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.85714 0.61905 619 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6398791 -3.6398523 -3.6337692 -3.6337429 -3.6278733 -3.6265295 -2.1734636 -2.1733519 -2.1729542 -2.1729362 -2.1729100 -2.1728649 -2.1724053 -2.1723398 -2.1717576 -2.1716782 -1.8275121 -0.6223847 -0.6148846 -0.6096076 -0.4772415 -0.3960880 0.0346594 0.0582949 0.0860066 0.0894506 0.1143733 0.1721114 0.1792698 0.2244226 0.2528119 0.2741587 0.2771149 0.2900479 0.3745931 0.4145756 0.4996401 0.5546701 0.6897677 0.7232541 0.7424122 0.8027738 0.8776191 0.8978516 0.9166403 0.9786259 0.9788589 0.9972188 1.0527729 1.1405066 1.1673133 1.2187462 1.2324100 1.3269344 1.3572023 1.4001744 1.4474897 1.4625424 1.5184116 1.5352229 1.6199496 1.6490091 1.6494197 1.6858428 1.7312561 1.7842251 1.8432925 1.9371769 1.9396296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.58000000000015 walltime hamilt nach barrier 0.243509054183960 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.90476 0.61905 620 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401954 -3.6398292 -3.6337848 -3.6334263 -3.6279070 -3.6264983 -2.1734461 -2.1733503 -2.1729493 -2.1729431 -2.1728840 -2.1728618 -2.1723796 -2.1723304 -2.1717461 -2.1716693 -1.8276260 -0.6232115 -0.6122698 -0.6103451 -0.4812231 -0.3973404 0.0307428 0.0563014 0.0852007 0.0923420 0.1093644 0.1785617 0.1833300 0.2263101 0.2559090 0.2782749 0.2816431 0.3151818 0.3539642 0.4135642 0.5223591 0.5468513 0.6934400 0.7151789 0.7283145 0.8179444 0.8417514 0.8877670 0.9183201 0.9638829 0.9859989 1.0160286 1.0387089 1.1250137 1.1828953 1.2218084 1.2924699 1.3334213 1.3730164 1.4008072 1.4470847 1.4675065 1.4870236 1.5319923 1.6071808 1.6218605 1.6340843 1.6489920 1.7295653 1.7545960 1.8060579 1.9476814 1.9667361 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.5 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.64000000000010 walltime hamilt nach barrier 0.243197917938232 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.80952 0.66667 621 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6396389 -3.6395938 -3.6340345 -3.6339897 -3.6278157 -3.6265834 -2.1734607 -2.1733235 -2.1729801 -2.1729457 -2.1729338 -2.1728703 -2.1723677 -2.1723399 -2.1717484 -2.1716607 -1.8273264 -0.6212507 -0.6180708 -0.6093363 -0.4696864 -0.3950506 0.0417488 0.0592524 0.0857710 0.0903465 0.1212978 0.1592053 0.1731488 0.2211154 0.2475950 0.2616774 0.2664224 0.2807893 0.3918515 0.4101992 0.4792436 0.5538631 0.6969465 0.7185618 0.7491178 0.8122741 0.8882958 0.9230147 0.9444692 0.9585718 0.9868183 1.0020987 1.0682549 1.1346049 1.1632408 1.1902638 1.2208230 1.3096270 1.3253734 1.3787773 1.4306768 1.4601347 1.5568161 1.5696502 1.6218961 1.6660904 1.6922227 1.7253627 1.7547904 1.8262326 1.8704126 1.9242153 1.9256693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.65999999999985 walltime hamilt nach barrier 0.243420124053955 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 795.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.85714 0.66667 622 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401020 -3.6395625 -3.6340545 -3.6335270 -3.6278655 -3.6265367 -2.1734617 -2.1733417 -2.1729595 -2.1729296 -2.1729110 -2.1728654 -2.1723938 -2.1723327 -2.1717530 -2.1716620 -1.8274805 -0.6223671 -0.6148272 -0.6101270 -0.4752752 -0.3967127 0.0367409 0.0577395 0.0838880 0.0926692 0.1147263 0.1693941 0.1788940 0.2245121 0.2522096 0.2690537 0.2808191 0.2936058 0.3692704 0.4083559 0.4989573 0.5465186 0.6997964 0.7318750 0.7453842 0.7993179 0.8754314 0.8923199 0.9280699 0.9679004 0.9848451 1.0037466 1.0520089 1.1344350 1.1662392 1.2017938 1.2708555 1.3141636 1.3597299 1.3965213 1.4375640 1.4720809 1.5136045 1.5526401 1.6055349 1.6325628 1.6565726 1.6787675 1.7365973 1.7934220 1.8314696 1.9465160 1.9554336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.67000000000007 walltime hamilt nach barrier 0.244261980056763 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.62 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.90476 0.66667 623 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402687 -3.6395445 -3.6340692 -3.6333607 -3.6278826 -3.6265204 -2.1734565 -2.1733656 -2.1729490 -2.1729446 -2.1728968 -2.1728591 -2.1723985 -2.1723513 -2.1717407 -2.1716809 -1.8275336 -0.6227736 -0.6125938 -0.6114800 -0.4771698 -0.3973139 0.0349490 0.0568742 0.0828284 0.0952425 0.1116518 0.1723671 0.1810575 0.2259207 0.2538295 0.2715060 0.2817950 0.3125127 0.3504821 0.4077244 0.5129562 0.5348435 0.7168905 0.7219772 0.7426663 0.8113231 0.8491907 0.8820564 0.9304668 0.9719205 0.9747293 1.0287620 1.0293100 1.1267932 1.1716313 1.2025017 1.3033898 1.3241961 1.3804468 1.3978310 1.4321423 1.4790089 1.4967507 1.5510468 1.6049426 1.6052760 1.6298704 1.6608212 1.7451558 1.7729370 1.8151617 1.9547463 1.9714859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.69000000000005 walltime hamilt nach barrier 0.243322134017944 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.030 276.14 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.76190 0.71429 624 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6393361 -3.6392713 -3.6343653 -3.6342998 -3.6277427 -3.6266500 -2.1734432 -2.1732961 -2.1729805 -2.1729409 -2.1729021 -2.1728669 -2.1723989 -2.1723617 -2.1717515 -2.1716306 -1.8271173 -0.6217490 -0.6197075 -0.6090311 -0.4610749 -0.3936884 0.0481665 0.0583926 0.0888768 0.0922706 0.1292848 0.1430131 0.1658294 0.2167200 0.2411003 0.2495370 0.2504880 0.2784425 0.4088916 0.4093845 0.4632076 0.5526127 0.6862886 0.7165950 0.7503020 0.8392521 0.8774755 0.9382929 0.9558412 0.9875055 0.9892487 1.0199533 1.0864547 1.1164677 1.1659430 1.1691610 1.2220323 1.2814461 1.2889211 1.3507502 1.4224412 1.4487761 1.5979614 1.6121150 1.6345678 1.6726169 1.7483483 1.7743717 1.7820024 1.8458366 1.8917140 1.9226150 1.9335389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.50999999999999 walltime hamilt nach barrier 0.225274085998535 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.71 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.80952 0.71429 625 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399351 -3.6392351 -3.6343896 -3.6337011 -3.6278085 -3.6265895 -2.1734727 -2.1733324 -2.1729638 -2.1729353 -2.1729249 -2.1728636 -2.1724121 -2.1723622 -2.1717493 -2.1716777 -1.8272951 -0.6211949 -0.6179934 -0.6098428 -0.4679898 -0.3954048 0.0435247 0.0581589 0.0847585 0.0934107 0.1215412 0.1563345 0.1729855 0.2212422 0.2471058 0.2563251 0.2709120 0.2836367 0.3856555 0.4059074 0.4781688 0.5458674 0.7022532 0.7260903 0.7576276 0.8051881 0.8833828 0.9275101 0.9475665 0.9532674 0.9967614 1.0025674 1.0698890 1.1257378 1.1605524 1.1908101 1.2447109 1.2899064 1.3377963 1.3725222 1.4273982 1.4628764 1.5479436 1.5868277 1.6143127 1.6582539 1.6828883 1.7282861 1.7535284 1.8454779 1.8466584 1.9271438 1.9639587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.51999999999998 walltime hamilt nach barrier 0.241436958312988 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1828.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 671.36 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.26 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.85714 0.71429 626 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402661 -3.6392014 -3.6344181 -3.6333725 -3.6278423 -3.6265584 -2.1734681 -2.1733358 -2.1729616 -2.1729481 -2.1729310 -2.1728747 -2.1724026 -2.1723677 -2.1717513 -2.1716769 -1.8273887 -0.6219215 -0.6147488 -0.6115687 -0.4715277 -0.3964129 0.0406112 0.0572350 0.0823708 0.0971810 0.1160935 0.1625268 0.1771233 0.2245093 0.2503852 0.2605591 0.2835525 0.2961357 0.3585711 0.4041171 0.4925103 0.5309166 0.7216350 0.7468832 0.7536829 0.7949907 0.8651451 0.9009383 0.9405111 0.9557915 0.9890718 1.0184685 1.0462356 1.1183703 1.1646985 1.1934730 1.2678157 1.3298581 1.3733454 1.3965925 1.4252014 1.4866865 1.5069595 1.5659915 1.5883261 1.6115771 1.6651997 1.6868619 1.7534808 1.8028025 1.8388415 1.9663447 1.9738181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.28999999999996 walltime hamilt nach barrier 0.224560976028442 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.02 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.71429 0.76190 627 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6389794 -3.6388935 -3.6347515 -3.6346655 -3.6276586 -3.6267291 -2.1733972 -2.1733135 -2.1729919 -2.1729610 -2.1729014 -2.1728637 -2.1724158 -2.1723921 -2.1717412 -2.1716524 -1.8269031 -0.6252123 -0.6182954 -0.6087187 -0.4517083 -0.3925073 0.0501128 0.0580360 0.0950855 0.0952573 0.1269061 0.1381791 0.1576698 0.2122310 0.2335884 0.2376696 0.2389419 0.2729102 0.4103446 0.4267456 0.4514106 0.5504078 0.6622367 0.7270482 0.7528323 0.8660874 0.8675335 0.9197598 0.9678808 0.9994515 1.0162313 1.0567712 1.0976403 1.0983533 1.1541624 1.1793300 1.2333830 1.2433496 1.2650567 1.3263186 1.4190676 1.4370346 1.6359080 1.6417580 1.6593299 1.6913875 1.7923460 1.8109840 1.8119442 1.8291628 1.9004222 1.9402538 1.9449467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.33000000000015 walltime hamilt nach barrier 0.227749824523926 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.76190 0.76190 628 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396999 -3.6388545 -3.6347785 -3.6339448 -3.6277367 -3.6266562 -2.1734439 -2.1733055 -2.1729847 -2.1729552 -2.1729155 -2.1728679 -2.1723946 -2.1723793 -2.1717385 -2.1716423 -1.8270862 -0.6216128 -0.6196643 -0.6095214 -0.4596496 -0.3937679 0.0491644 0.0574631 0.0887233 0.0950962 0.1294937 0.1402963 0.1659049 0.2165814 0.2407500 0.2441115 0.2554292 0.2805203 0.4014825 0.4073555 0.4617060 0.5445384 0.6841507 0.7277786 0.7624458 0.8259474 0.8826319 0.9302096 0.9603138 0.9900145 0.9983782 1.0189259 1.0856982 1.1113620 1.1591538 1.1883178 1.2266272 1.2610513 1.3104713 1.3449345 1.4190050 1.4496070 1.5861082 1.6218432 1.6388387 1.6782558 1.7219777 1.7659423 1.7846604 1.8552549 1.8986205 1.9115327 1.9794358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.54999999999995 walltime hamilt nach barrier 0.226748943328857 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.82 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.80952 0.76190 629 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401860 -3.6388043 -3.6348218 -3.6334609 -3.6277864 -3.6266095 -2.1734726 -2.1733235 -2.1729659 -2.1729495 -2.1729242 -2.1728685 -2.1724058 -2.1723738 -2.1717440 -2.1716607 -1.8272040 -0.6207514 -0.6178081 -0.6112885 -0.4645591 -0.3948255 0.0465514 0.0568793 0.0847750 0.0986735 0.1224798 0.1491745 0.1718758 0.2213485 0.2456222 0.2497099 0.2739666 0.2858378 0.3716490 0.4031148 0.4717794 0.5288221 0.7111245 0.7485539 0.7760874 0.7956085 0.8796144 0.9341112 0.9389010 0.9568125 1.0016407 1.0130892 1.0672846 1.0992572 1.1604723 1.1938784 1.2350741 1.3182067 1.3589326 1.3751137 1.4269299 1.4725495 1.5348190 1.5880258 1.5992179 1.6328824 1.6997974 1.7227664 1.7595727 1.8250537 1.8889552 1.9430000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.66000000000008 walltime hamilt nach barrier 0.243391990661621 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.85714 0.76190 630 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6403527 -3.6387870 -3.6348369 -3.6332948 -3.6278031 -3.6265932 -2.1734885 -2.1732985 -2.1729532 -2.1729481 -2.1729280 -2.1728616 -2.1724043 -2.1723910 -2.1717412 -2.1716554 -1.8272447 -0.6210883 -0.6152250 -0.6132002 -0.4662189 -0.3952342 0.0454610 0.0564961 0.0834432 0.1011547 0.1192275 0.1521152 0.1738849 0.2234270 0.2473472 0.2522677 0.2829474 0.2906851 0.3542082 0.4018241 0.4774211 0.5197922 0.7401508 0.7429920 0.7704934 0.8029833 0.8654792 0.9228641 0.9385300 0.9500744 0.9951205 1.0326214 1.0445626 1.0936624 1.1627161 1.1945480 1.2394205 1.3556140 1.3796722 1.4060994 1.4166861 1.4969173 1.5069991 1.5612239 1.5626859 1.6252880 1.6770142 1.7098816 1.7766874 1.7904795 1.8855463 1.9752151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.61999999999989 walltime hamilt nach barrier 0.240893840789795 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 670.95 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 0.80952 631 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6385759 -3.6384695 -3.6351831 -3.6350789 -3.6275648 -3.6268193 -2.1733679 -2.1733204 -2.1730134 -2.1729798 -2.1729100 -2.1728780 -2.1724268 -2.1724174 -2.1717348 -2.1716513 -1.8267030 -0.6284378 -0.6168975 -0.6084265 -0.4418880 -0.3921630 0.0475057 0.0566680 0.0992885 0.1030436 0.1163170 0.1478374 0.1490481 0.2086193 0.2254914 0.2259749 0.2304193 0.2647874 0.4123921 0.4434415 0.4435695 0.5465358 0.6434196 0.7400854 0.7549026 0.8602795 0.8888664 0.9047496 0.9651860 1.0050807 1.0299168 1.0840124 1.0901871 1.0972366 1.1605682 1.1779430 1.2215511 1.2442715 1.2757180 1.3141411 1.4200390 1.4285254 1.6271931 1.6874317 1.6964242 1.7178266 1.7815214 1.8138828 1.8251329 1.8576571 1.8755169 1.8949367 1.9588300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.69999999999982 walltime hamilt nach barrier 0.243389129638672 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1848.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.22 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.71429 0.80952 632 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393999 -3.6384289 -3.6352138 -3.6342533 -3.6276537 -3.6267342 -2.1733925 -2.1732940 -2.1729934 -2.1729754 -2.1729108 -2.1728687 -2.1723978 -2.1723935 -2.1717273 -2.1716443 -1.8268724 -0.6250728 -0.6182232 -0.6091928 -0.4505212 -0.3923462 0.0494312 0.0584904 0.0950593 0.0981215 0.1246428 0.1383660 0.1579746 0.2113821 0.2333680 0.2335646 0.2432921 0.2742541 0.4078083 0.4202847 0.4498213 0.5420389 0.6594691 0.7382067 0.7659670 0.8398469 0.8875138 0.9117418 0.9752629 1.0039421 1.0195820 1.0499796 1.0785756 1.1134478 1.1615108 1.1912877 1.2128887 1.2477654 1.2845004 1.3228264 1.4135130 1.4383318 1.6216473 1.6453594 1.6748053 1.6967699 1.7642516 1.7797087 1.8212067 1.8531641 1.9122549 1.9198340 1.9767537 1.9868221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.71000000000004 walltime hamilt nach barrier 0.242654085159302 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.76190 0.80952 633 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400311 -3.6383641 -3.6352708 -3.6336260 -3.6277178 -3.6266732 -2.1734592 -2.1733019 -2.1729807 -2.1729612 -2.1729182 -2.1728685 -2.1724158 -2.1723973 -2.1717452 -2.1716535 -1.8269960 -0.6213090 -0.6192854 -0.6109352 -0.4565083 -0.3929377 0.0488889 0.0584850 0.0900041 0.1004568 0.1302627 0.1334731 0.1655800 0.2160717 0.2393412 0.2396889 0.2584796 0.2818511 0.3856522 0.4049202 0.4548995 0.5261746 0.6855724 0.7570579 0.7898295 0.8044541 0.8940741 0.9155736 0.9644449 0.9901751 1.0100947 1.0162022 1.0702277 1.1025062 1.1438682 1.2015557 1.2185017 1.2986034 1.3401816 1.3493530 1.4228906 1.4555967 1.5665978 1.6162740 1.6311430 1.6672357 1.7197863 1.7451904 1.7795151 1.8564174 1.9139257 1.9489786 1.9782354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.65000000000009 walltime hamilt nach barrier 0.243659019470215 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.82 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.80952 0.80952 634 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403627 -3.6383302 -3.6353006 -3.6332972 -3.6277516 -3.6266412 -2.1734746 -2.1732847 -2.1729679 -2.1729584 -2.1729222 -2.1728690 -2.1724065 -2.1724009 -2.1717407 -2.1716572 -1.8270612 -0.6199629 -0.6176262 -0.6134218 -0.4595661 -0.3934005 0.0479106 0.0580860 0.0873025 0.1041702 0.1246334 0.1386047 0.1695315 0.2201765 0.2431382 0.2446552 0.2708687 0.2864589 0.3593614 0.4013609 0.4583959 0.5132641 0.7160445 0.7569398 0.7917630 0.8172555 0.8814221 0.9191272 0.9505451 0.9593392 1.0044846 1.0282893 1.0648783 1.0729287 1.1413133 1.1997857 1.2309619 1.3583568 1.3728417 1.3956648 1.4280226 1.4843529 1.5274031 1.5604622 1.5765679 1.6351442 1.7024284 1.7279157 1.7746199 1.8190631 1.9338151 1.9620097 1.9908291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.47999999999979 walltime hamilt nach barrier 0.208135128021240 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 743.32 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.61905 0.85714 635 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6381309 -3.6380079 -3.6356518 -3.6355305 -3.6274625 -3.6269186 -2.1733376 -2.1733147 -2.1730329 -2.1730143 -2.1729260 -2.1728915 -2.1724590 -2.1724290 -2.1717450 -2.1716784 -1.8265347 -0.6311226 -0.6156980 -0.6081801 -0.4319423 -0.3933605 0.0447874 0.0502161 0.1043219 0.1110374 0.1142323 0.1403251 0.1581142 0.2060936 0.2143873 0.2174266 0.2241614 0.2555399 0.4112433 0.4399764 0.4595724 0.5402284 0.6348973 0.7544087 0.7564933 0.8573232 0.8944732 0.9046255 0.9569235 0.9945173 1.0357891 1.0746310 1.0814788 1.1210580 1.1447327 1.1573853 1.2451351 1.2672903 1.2943469 1.3478150 1.4238972 1.4264309 1.6160572 1.6916170 1.7253899 1.7258269 1.7676733 1.7797121 1.8126365 1.8449090 1.8595977 1.8981260 1.9828012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.71000000000004 walltime hamilt nach barrier 0.243228912353516 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 643.12 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.66667 0.85714 636 MATRIX SIZE 693 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6390418 -3.6379675 -3.6356839 -3.6346183 -3.6275603 -3.6268231 -2.1733723 -2.1732890 -2.1730142 -2.1729860 -2.1729142 -2.1728712 -2.1724209 -2.1724074 -2.1717297 -2.1716616 -1.8266725 -0.6282887 -0.6168159 -0.6088858 -0.4408830 -0.3918208 0.0464919 0.0571061 0.1008419 0.1042772 0.1148012 0.1479512 0.1495647 0.2064723 0.2246387 0.2255170 0.2332633 0.2655645 0.4100224 0.4362526 0.4425242 0.5377057 0.6414454 0.7510040 0.7680399 0.8447953 0.8958568 0.8999063 0.9755307 1.0055501 1.0290619 1.0665366 1.0893366 1.0989795 1.1731836 1.1896949 1.2127733 1.2491253 1.2903191 1.3117143 1.4120449 1.4319678 1.6251340 1.6825170 1.7061575 1.7223001 1.7583553 1.8125897 1.8280642 1.8456297 1.8844763 1.9036710 1.9562600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.44000000000005 walltime hamilt nach barrier 0.234454154968262 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.93 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.71429 0.85714 637 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398046 -3.6378906 -3.6357546 -3.6338609 -3.6276376 -3.6267491 -2.1734073 -2.1732836 -2.1729985 -2.1729940 -2.1729215 -2.1728687 -2.1724037 -2.1724013 -2.1717397 -2.1716433 -1.8267830 -0.6247266 -0.6178608 -0.6105654 -0.4476173 -0.3913121 0.0464555 0.0616902 0.0971944 0.1030556 0.1188641 0.1390456 0.1584713 0.2091851 0.2303166 0.2328270 0.2468351 0.2749860 0.3975032 0.4103832 0.4427840 0.5221943 0.6614099 0.7686223 0.7965820 0.8131280 0.8956473 0.9065488 0.9803566 1.0077991 1.0256468 1.0326391 1.0571432 1.1023132 1.1513226 1.2102391 1.2185209 1.2819459 1.3162493 1.3334799 1.4152481 1.4446850 1.5964304 1.6459762 1.6661543 1.7023846 1.7352434 1.7525975 1.8098065 1.8757788 1.9009181 1.9541751 1.9712036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.41000000000008 walltime hamilt nach barrier 0.231816053390503 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 795.48 Mflops Seclr4(Backtransform (CPU)) : 0.010 828.25 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.76190 0.85714 638 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402936 -3.6378415 -3.6357995 -3.6333773 -3.6276864 -3.6267020 -2.1734326 -2.1732791 -2.1729857 -2.1729792 -2.1729210 -2.1728714 -2.1724097 -2.1723925 -2.1717317 -2.1716477 -1.8268545 -0.6208998 -0.6185985 -0.6130985 -0.4517837 -0.3913157 0.0456181 0.0636559 0.0934034 0.1066813 0.1233658 0.1319780 0.1643690 0.2141997 0.2369217 0.2378657 0.2568410 0.2821279 0.3689715 0.4024178 0.4414737 0.5075195 0.6891265 0.7739112 0.8021489 0.8282326 0.8961906 0.9080653 0.9630117 0.9835631 1.0207861 1.0239103 1.0483821 1.0988419 1.1109395 1.2082063 1.2376071 1.3454419 1.3624601 1.3753821 1.4312224 1.4651111 1.5508369 1.5914057 1.6107864 1.6512977 1.7221000 1.7265103 1.7879981 1.8554142 1.9283962 1.9659001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.32999999999993 walltime hamilt nach barrier 0.235901832580566 Time for alm (hns) : 0.1 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.75 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.80952 0.85714 639 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6404610 -3.6378244 -3.6358148 -3.6332123 -3.6277040 -3.6266855 -2.1734446 -2.1732264 -2.1729837 -2.1729816 -2.1729205 -2.1728744 -2.1724066 -2.1723925 -2.1717295 -2.1716398 -1.8268792 -0.6189330 -0.6180838 -0.6153840 -0.4531919 -0.3913757 0.0451805 0.0641236 0.0920676 0.1090130 0.1252477 0.1287848 0.1662462 0.2166217 0.2396613 0.2413253 0.2604593 0.2849310 0.3552378 0.4002290 0.4404561 0.5018802 0.7093945 0.7514661 0.8232104 0.8432386 0.8934499 0.9007240 0.9564162 0.9644239 1.0192472 1.0320546 1.0464326 1.0837223 1.1033643 1.2070331 1.2459844 1.3753595 1.3779524 1.4268029 1.4292904 1.4868373 1.5293511 1.5459143 1.5730006 1.6321959 1.7061975 1.7225304 1.7875004 1.8486061 1.9207268 1.9993381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.19999999999982 walltime hamilt nach barrier 0.154989957809448 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.12 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.57143 0.90476 640 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6376553 -3.6375198 -3.6361452 -3.6360115 -3.6273548 -3.6270232 -2.1733406 -2.1733168 -2.1730659 -2.1730098 -2.1729103 -2.1728839 -2.1724708 -2.1724433 -2.1717219 -2.1716775 -1.8264135 -0.6330592 -0.6148072 -0.6080029 -0.4222404 -0.3966991 0.0407789 0.0451380 0.1102939 0.1146488 0.1196830 0.1318008 0.1688757 0.2028541 0.2042881 0.2104141 0.2208440 0.2465207 0.4050141 0.4412715 0.4745357 0.5309125 0.6379649 0.7569481 0.7706357 0.8599414 0.8894492 0.9105261 0.9457623 0.9718364 1.0256371 1.0593381 1.0968385 1.1209554 1.1328442 1.1353854 1.2724904 1.2772983 1.3603982 1.4022811 1.4227128 1.4431207 1.5998311 1.6324483 1.7106080 1.7227509 1.7263917 1.7537270 1.7993136 1.8772983 1.8783975 1.8916651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.67999999999984 walltime hamilt nach barrier 0.243940830230713 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 746.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.61905 0.90476 641 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6386345 -3.6374805 -3.6361801 -3.6350326 -3.6274595 -3.6269212 -2.1733538 -2.1733027 -2.1730297 -2.1730143 -2.1729191 -2.1728949 -2.1724551 -2.1724434 -2.1717404 -2.1716747 -1.8265046 -0.6309660 -0.6156156 -0.6086283 -0.4310566 -0.3929024 0.0440130 0.0500129 0.1059231 0.1118427 0.1137691 0.1410129 0.1580215 0.2015029 0.2174022 0.2177427 0.2251441 0.2559115 0.4084011 0.4390734 0.4524581 0.5308725 0.6342833 0.7651699 0.7689181 0.8477636 0.8851802 0.9107032 0.9670675 0.9940974 1.0257555 1.0673466 1.0824541 1.1148268 1.1499450 1.1767432 1.2457241 1.2728651 1.3032442 1.3478995 1.4160008 1.4311994 1.6160552 1.6912363 1.7097748 1.7402093 1.7571784 1.7842128 1.8168419 1.8321172 1.8587356 1.9124265 1.9722191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.56999999999994 walltime hamilt nach barrier 0.241237878799438 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2821.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 752.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 425.08 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.66667 0.90476 642 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6395115 -3.6373940 -3.6362620 -3.6341617 -3.6275472 -3.6268350 -2.1733800 -2.1732889 -2.1730238 -2.1730010 -2.1729244 -2.1728795 -2.1724299 -2.1724216 -2.1717310 -2.1716627 -1.8265840 -0.6278949 -0.6164938 -0.6102180 -0.4381586 -0.3906306 0.0432008 0.0594931 0.1048651 0.1072020 0.1111819 0.1484096 0.1508024 0.2017803 0.2233985 0.2255272 0.2374942 0.2658393 0.4024024 0.4216397 0.4354192 0.5163058 0.6453923 0.7799761 0.7990515 0.8219973 0.8804866 0.9145081 0.9826436 1.0056224 1.0261961 1.0498803 1.0699981 1.0762575 1.1907365 1.2139025 1.2235625 1.2745643 1.3157733 1.3248334 1.4099410 1.4411744 1.6063214 1.6790437 1.7035929 1.7207329 1.7345402 1.7825730 1.8012395 1.8737519 1.8862523 1.9256272 1.9712995 1.9942683 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.44000000000005 walltime hamilt nach barrier 0.231765985488892 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.71429 0.90476 643 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401454 -3.6373308 -3.6363216 -3.6335361 -3.6276102 -3.6267734 -2.1734257 -2.1732608 -2.1730090 -2.1729978 -2.1729226 -2.1728717 -2.1724314 -2.1724194 -2.1717439 -2.1716465 -1.8266429 -0.6242134 -0.6172430 -0.6126887 -0.4431055 -0.3895391 0.0419026 0.0674714 0.1010182 0.1093824 0.1103913 0.1405169 0.1585667 0.2058735 0.2288655 0.2317824 0.2472999 0.2749673 0.3792987 0.4047455 0.4290128 0.5008309 0.6677366 0.7884881 0.8096962 0.8339570 0.8800189 0.9210510 0.9757941 0.9987548 1.0174464 1.0399997 1.0469409 1.0679963 1.1494580 1.2234308 1.2429746 1.3274181 1.3505395 1.3594986 1.4236949 1.4535793 1.5717935 1.6380445 1.6460793 1.6803298 1.7103913 1.7392058 1.8130610 1.8565060 1.9346857 1.9695044 1.9965986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.25999999999999 walltime hamilt nach barrier 0.223902940750122 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.03 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.76190 0.90476 644 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404786 -3.6372977 -3.6363525 -3.6332085 -3.6276436 -3.6267415 -2.1734163 -2.1732383 -2.1730116 -2.1729954 -2.1729265 -2.1728776 -2.1724213 -2.1724088 -2.1717365 -2.1716396 -1.8266742 -0.6205302 -0.6176727 -0.6156905 -0.4456375 -0.3891547 0.0409567 0.0717015 0.0985144 0.1105167 0.1128980 0.1352440 0.1623498 0.2105655 0.2352663 0.2368497 0.2489097 0.2808395 0.3581832 0.3992592 0.4231566 0.4922130 0.6922740 0.7592165 0.8397752 0.8593691 0.8852599 0.9186364 0.9561096 0.9722450 1.0145932 1.0433229 1.0471062 1.0640007 1.1135363 1.2177315 1.2606950 1.3730152 1.3800581 1.4190938 1.4400096 1.4765988 1.5481451 1.5615049 1.5975234 1.6334833 1.7046103 1.7161906 1.8005325 1.8753851 1.9191884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.29999999999995 walltime hamilt nach barrier 0.225876092910767 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 722.82 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.52381 0.95238 645 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6371589 -3.6370188 -3.6366501 -3.6365109 -3.6272427 -3.6271329 -2.1733547 -2.1733345 -2.1730138 -2.1730002 -2.1729055 -2.1728914 -2.1724788 -2.1724573 -2.1717330 -2.1716786 -1.8263501 -0.6341018 -0.6142940 -0.6079119 -0.4131844 -0.4025040 0.0347302 0.0471412 0.1152218 0.1171038 0.1237158 0.1245466 0.1799685 0.1913884 0.2035648 0.2058158 0.2212385 0.2386664 0.3962714 0.4453792 0.4883543 0.5184571 0.6511392 0.7578098 0.7866697 0.8686501 0.8898420 0.9080589 0.9307926 0.9433557 1.0085535 1.0463516 1.1006417 1.1013018 1.1229965 1.1516070 1.2861693 1.3108297 1.4243534 1.4279795 1.4458277 1.4876195 1.5422069 1.6036322 1.6558144 1.6730213 1.7040768 1.7342699 1.8347723 1.8685058 1.8938937 1.9319095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 703 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 703 128 allocate hpanel 0.7 MB dimensions 703 128 allocate spanelus 0.7 MB dimensions 703 128 allocate slen 0.7 MB dimensions 703 128 allocate x2 0.7 MB dimensions 703 128 allocate legendre 8.9 MB dimensions 703 13 128 allocate al,bl (row) 0.2 MB dimensions 703 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 703 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 703 2 allocate phsc 0.0 MB dimensions 703 cputime hamilt nach barrier 1.63000000000011 walltime hamilt nach barrier 0.247214078903198 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2895.24 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1930.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.720 643.39 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.08 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 1.0 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.57143 0.95238 646 MATRIX SIZE 703 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6381856 -3.6369775 -3.6366905 -3.6354867 -3.6273527 -3.6270252 -2.1733426 -2.1733334 -2.1730713 -2.1730219 -2.1729269 -2.1729010 -2.1724802 -2.1724667 -2.1717411 -2.1716821 -1.8263835 -0.6328981 -0.6147281 -0.6084426 -0.4214210 -0.3961757 0.0408549 0.0438546 0.1117670 0.1147752 0.1204574 0.1326382 0.1682831 0.1953157 0.2112110 0.2116069 0.2205672 0.2465850 0.4023545 0.4402077 0.4672476 0.5211677 0.6387833 0.7691609 0.7803431 0.8531024 0.8791799 0.9144204 0.9529863 0.9729559 1.0098861 1.0619848 1.0950172 1.1210937 1.1368018 1.1492450 1.2669132 1.2955360 1.3633357 1.3972194 1.4295133 1.4404829 1.6055802 1.6243220 1.6931744 1.7306952 1.7351423 1.7568589 1.8022822 1.8399321 1.8879898 1.9176227 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.56999999999994 walltime hamilt nach barrier 0.243108034133911 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.61905 0.95238 647 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6391580 -3.6368838 -3.6367820 -3.6345210 -3.6274493 -3.6269296 -2.1733484 -2.1732801 -2.1730360 -2.1730311 -2.1729272 -2.1728946 -2.1724546 -2.1724491 -2.1717412 -2.1716609 -1.8264167 -0.6305334 -0.6153343 -0.6099255 -0.4284661 -0.3915837 0.0408622 0.0507647 0.1103891 0.1115387 0.1151582 0.1428644 0.1578951 0.1944591 0.2185727 0.2190440 0.2290387 0.2558018 0.4011190 0.4322084 0.4358932 0.5081345 0.6402143 0.7898147 0.7987986 0.8325093 0.8699744 0.9178988 0.9708002 0.9993645 1.0105956 1.0545513 1.0682190 1.0959554 1.1782315 1.2104630 1.2564916 1.2889263 1.3259798 1.3549257 1.4130855 1.4426451 1.6008188 1.6937578 1.7005357 1.7332091 1.7483935 1.7740577 1.7896315 1.8204859 1.8943309 1.9397627 1.9627886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.69000000000005 walltime hamilt nach barrier 0.242419004440308 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.66667 0.95238 648 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399231 -3.6368556 -3.6368092 -3.6337655 -3.6275256 -3.6268543 -2.1733734 -2.1732535 -2.1730530 -2.1730232 -2.1729394 -2.1728736 -2.1724379 -2.1724342 -2.1717437 -2.1716534 -1.8264451 -0.6272928 -0.6159619 -0.6122872 -0.4338173 -0.3887252 0.0383882 0.0628917 0.1063752 0.1097625 0.1127646 0.1495424 0.1522070 0.1965915 0.2222646 0.2254130 0.2403545 0.2655573 0.3869002 0.4092602 0.4214185 0.4925460 0.6550164 0.7931983 0.8251918 0.8324704 0.8698650 0.9234110 0.9776489 0.9903674 1.0260558 1.0436849 1.0551274 1.0584684 1.1969880 1.2374580 1.2484321 1.3120646 1.3474636 1.3539679 1.4145400 1.4526789 1.5803708 1.6797081 1.6821852 1.6969515 1.7219328 1.7514195 1.7952887 1.8555169 1.9311998 1.9442136 1.9912805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.58000000000015 walltime hamilt nach barrier 0.241241931915283 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.12 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.71429 0.95238 649 MATRIX SIZE 698 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6404142 -3.6369025 -3.6367609 -3.6332840 -3.6275738 -3.6268070 -2.1733724 -2.1732309 -2.1730496 -2.1730104 -2.1729468 -2.1728720 -2.1724330 -2.1724177 -2.1717221 -2.1716416 -1.8264643 -0.6236002 -0.6164335 -0.6153307 -0.4371464 -0.3872669 0.0365707 0.0748594 0.1001541 0.1061931 0.1162960 0.1433460 0.1580335 0.2021594 0.2278310 0.2302130 0.2438350 0.2738913 0.3642734 0.3984116 0.4097748 0.4823001 0.6773213 0.7694607 0.8435044 0.8561768 0.8868961 0.9294847 0.9671572 0.9782706 1.0053078 1.0238163 1.0523599 1.0741054 1.1545207 1.2350278 1.2672050 1.3615277 1.3795207 1.4041298 1.4367517 1.4645617 1.5590689 1.6122417 1.6379518 1.6473756 1.6844870 1.7273963 1.8213503 1.8521760 1.9695227 1.9960469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.63000000000011 walltime hamilt nach barrier 0.243460893630981 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 409.20 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.76190 0.95238 650 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6405832 -3.6369188 -3.6367448 -3.6331193 -3.6275902 -3.6267907 -2.1733692 -2.1732266 -2.1730534 -2.1729971 -2.1729523 -2.1728797 -2.1724308 -2.1724255 -2.1717237 -2.1716257 -1.8264710 -0.6208602 -0.6178328 -0.6166077 -0.4382747 -0.3868343 0.0358984 0.0814366 0.0958075 0.1048923 0.1182739 0.1407331 0.1597856 0.2054126 0.2319440 0.2360242 0.2383953 0.2773833 0.3547889 0.3951181 0.4044330 0.4789639 0.6913717 0.7542859 0.8474418 0.8723150 0.9009896 0.9389982 0.9462393 0.9650675 1.0000113 1.0187195 1.0584876 1.0799534 1.1328052 1.2278526 1.2803280 1.3797609 1.3940839 1.4361029 1.4510398 1.5013528 1.5430101 1.5627719 1.6002052 1.6191380 1.6806706 1.7181519 1.8057510 1.8834396 1.9436505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.49000000000001 walltime hamilt nach barrier 0.209357976913452 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1805.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.50 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.47619 1.00000 651 MATRIX SIZE 700 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6371578 -3.6370186 -3.6366506 -3.6365120 -3.6272438 -3.6271329 -2.1733521 -2.1733424 -2.1730056 -2.1729989 -2.1729303 -2.1729040 -2.1724790 -2.1724561 -2.1717420 -2.1716755 -1.8263502 -0.6341724 -0.6141857 -0.6079124 -0.4107216 -0.4051698 0.0320722 0.0528557 0.1117661 0.1162563 0.1246323 0.1255978 0.1800556 0.1912829 0.2047786 0.2053818 0.2248057 0.2326530 0.3881884 0.4509976 0.5009785 0.5032387 0.6711542 0.7589409 0.7999695 0.8823102 0.8963476 0.9011369 0.9136472 0.9152040 0.9944625 1.0357058 1.0703545 1.0765739 1.1491553 1.1764315 1.3026939 1.3527305 1.4029965 1.4285165 1.5067574 1.5219355 1.5366769 1.5616837 1.6306629 1.6328476 1.6944384 1.7234833 1.8243423 1.8899326 1.9088139 1.9486798 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.3 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.66000000000008 walltime hamilt nach barrier 0.243974924087524 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 788.51 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.50 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.52381 1.00000 652 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6377046 -3.6372025 -3.6364703 -3.6359675 -3.6272429 -3.6271337 -2.1733393 -2.1733285 -2.1730332 -2.1730141 -2.1729147 -2.1729142 -2.1724698 -2.1724674 -2.1717509 -2.1716847 -1.8263202 -0.6339372 -0.6142188 -0.6083456 -0.4124013 -0.4019376 0.0344189 0.0460598 0.1156738 0.1183819 0.1246809 0.1254704 0.1783451 0.1875186 0.2075231 0.2075731 0.2207711 0.2385008 0.3943590 0.4437713 0.4810202 0.5086543 0.6530281 0.7694521 0.7958647 0.8602179 0.8781181 0.9098923 0.9349245 0.9493965 0.9927302 1.0564024 1.1010415 1.1140423 1.1242844 1.1506835 1.2845878 1.3219428 1.4169166 1.4350922 1.4476266 1.4897488 1.5480520 1.5932014 1.6558663 1.6685114 1.7069563 1.7480423 1.8305118 1.8502162 1.9009110 1.9420376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.47000000000003 walltime hamilt nach barrier 0.238958120346069 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2858.33 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 802.34 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.00 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.57143 1.00000 653 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6387503 -3.6373032 -3.6363715 -3.6349324 -3.6273466 -3.6270302 -2.1733221 -2.1733076 -2.1730416 -2.1730415 -2.1729103 -2.1729026 -2.1724656 -2.1724550 -2.1717489 -2.1716688 -1.8262961 -0.6324372 -0.6144814 -0.6097144 -0.4189457 -0.3947239 0.0404742 0.0408415 0.1153812 0.1159464 0.1227390 0.1349710 0.1668540 0.1874555 0.2132979 0.2174048 0.2213497 0.2461477 0.3959126 0.4333847 0.4495796 0.4976776 0.6459042 0.7968242 0.7990332 0.8434850 0.8648423 0.9140694 0.9541489 0.9768390 0.9971488 1.0614941 1.0839324 1.1076560 1.1582690 1.1862315 1.2736638 1.3219672 1.3704284 1.3957115 1.4388272 1.4472139 1.5913844 1.6314768 1.6746804 1.7298757 1.7321715 1.7766300 1.7931537 1.8027121 1.9106097 1.9491481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.38000000000011 walltime hamilt nach barrier 0.230247974395752 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.71 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.61905 1.00000 654 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6396318 -3.6373886 -3.6362874 -3.6340627 -3.6274336 -3.6269435 -2.1733455 -2.1732346 -2.1730803 -2.1730311 -2.1729308 -2.1729039 -2.1724570 -2.1724388 -2.1717522 -2.1716482 -1.8262788 -0.6298627 -0.6148816 -0.6119448 -0.4242820 -0.3895237 0.0359845 0.0514736 0.1111363 0.1169313 0.1184964 0.1454087 0.1581896 0.1878164 0.2180483 0.2196396 0.2338035 0.2552060 0.3883647 0.4177259 0.4185350 0.4825935 0.6521914 0.7929524 0.8224830 0.8464267 0.8678640 0.9170189 0.9683820 0.9700154 1.0286807 1.0489017 1.0599023 1.0770218 1.2033451 1.2466783 1.2712035 1.3152595 1.3537803 1.3729719 1.4157816 1.4569964 1.5782807 1.6736991 1.6989093 1.7270224 1.7452801 1.7573883 1.7617741 1.8209751 1.9311746 1.9422541 1.9846379 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.40000000000009 walltime hamilt nach barrier 0.230289936065674 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.66667 1.00000 655 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402684 -3.6374512 -3.6362268 -3.6334392 -3.6274965 -3.6268807 -2.1733430 -2.1732390 -2.1730840 -2.1730265 -2.1729527 -2.1728741 -2.1724480 -2.1724450 -2.1717264 -2.1716579 -1.8262681 -0.6265399 -0.6152741 -0.6148882 -0.4280341 -0.3863192 0.0327291 0.0648390 0.1037477 0.1144826 0.1199673 0.1519456 0.1533296 0.1921518 0.2199308 0.2250154 0.2409725 0.2645609 0.3700405 0.3987104 0.4013499 0.4715308 0.6692036 0.7755555 0.8307645 0.8627662 0.8931463 0.9202197 0.9644210 0.9753029 1.0082998 1.0293234 1.0575207 1.0870252 1.2010529 1.2593454 1.2668273 1.3483654 1.3785305 1.3956641 1.4258819 1.4650900 1.5622051 1.6575547 1.6652162 1.6827198 1.6859036 1.7382548 1.8164942 1.8387857 1.9425796 1.9841543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.21999999999980 walltime hamilt nach barrier 0.158206939697266 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.87 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.200 1729.74 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 795.28 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.15 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.23810 0.71429 1.00000 656 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6406030 -3.6374856 -3.6361944 -3.6331134 -3.6275288 -3.6268483 -2.1733588 -2.1732282 -2.1730835 -2.1730128 -2.1729541 -2.1728801 -2.1724502 -2.1724466 -2.1717282 -2.1716309 -1.8262631 -0.6230333 -0.6181524 -0.6155149 -0.4299662 -0.3848368 0.0309925 0.0779600 0.0944128 0.1121330 0.1227516 0.1482277 0.1569358 0.1983528 0.2237119 0.2281006 0.2394749 0.2712615 0.3561063 0.3890392 0.3904486 0.4661789 0.6874723 0.7581478 0.8323057 0.8735400 0.9201584 0.9312879 0.9605573 0.9689268 0.9843329 1.0063757 1.0670730 1.1113945 1.1649240 1.2415158 1.2920312 1.3734416 1.3975779 1.4314143 1.4618642 1.4917849 1.5701913 1.5836682 1.6175210 1.6335880 1.6611531 1.7260940 1.8164654 1.8693090 1.9938023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.70000000000005 walltime hamilt nach barrier 0.243216991424561 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 809.69 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 1.00000 0.57143 657 MATRIX SIZE 698 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6401959 -3.6401959 -3.6334159 -3.6334159 -3.6279500 -3.6264592 -2.1734380 -2.1733446 -2.1729601 -2.1729601 -2.1728733 -2.1728733 -2.1723793 -2.1723508 -2.1718065 -2.1716683 -1.8277826 -0.6240795 -0.6100024 -0.6100024 -0.4876687 -0.3978475 0.0241074 0.0537278 0.0903302 0.0903302 0.1032820 0.1876713 0.1876713 0.2274358 0.2596589 0.2742942 0.3045386 0.3373602 0.3373602 0.4198610 0.5558532 0.5558532 0.6705490 0.6800266 0.7094198 0.7976484 0.8469873 0.9084322 0.9084322 0.9295203 1.0157548 1.0300790 1.0300790 1.0931555 1.2116234 1.2905930 1.2905930 1.3632717 1.3836454 1.4027943 1.4027943 1.4364250 1.4549310 1.5375274 1.6054105 1.6054105 1.6218723 1.6789347 1.7125887 1.7125887 1.7593623 1.9523451 1.9685995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.55999999999995 walltime hamilt nach barrier 0.241079092025757 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.95238 0.61905 658 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401611 -3.6401570 -3.6334566 -3.6334528 -3.6279414 -3.6264671 -2.1734497 -2.1733491 -2.1729527 -2.1729321 -2.1728822 -2.1728643 -2.1723749 -2.1723570 -2.1717577 -2.1716730 -1.8277506 -0.6241059 -0.6105903 -0.6099555 -0.4853257 -0.3988370 0.0265128 0.0538447 0.0896528 0.0899353 0.1047761 0.1859697 0.1867190 0.2271683 0.2588906 0.2783899 0.2985069 0.3303661 0.3443443 0.4112587 0.5459709 0.5556210 0.6764218 0.6883877 0.7162049 0.8079819 0.8450996 0.9023794 0.9086737 0.9389472 1.0074659 1.0176181 1.0308934 1.1006402 1.2059158 1.2882492 1.2883570 1.3635930 1.3735054 1.4044266 1.4319215 1.4471652 1.4716193 1.5180737 1.5982481 1.6014221 1.6248636 1.6574177 1.6984804 1.7165083 1.7722694 1.9538208 1.9633217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.43999999999983 walltime hamilt nach barrier 0.231300115585327 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.02 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.90476 0.66667 659 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6400533 -3.6400415 -3.6335746 -3.6335624 -3.6279152 -3.6264906 -2.1734322 -2.1733333 -2.1729444 -2.1729262 -2.1728748 -2.1728517 -2.1723752 -2.1723328 -2.1717326 -2.1716674 -1.8276576 -0.6236488 -0.6122730 -0.6098196 -0.4811162 -0.3989253 0.0308846 0.0550935 0.0880734 0.0893914 0.1087152 0.1807347 0.1838696 0.2262822 0.2566079 0.2823764 0.2868205 0.3121194 0.3584552 0.4046308 0.5248791 0.5553476 0.6823976 0.7128885 0.7261240 0.8151711 0.8446780 0.9043280 0.9054570 0.9596646 0.9921318 1.0048857 1.0399878 1.1176574 1.1919091 1.2658163 1.2697109 1.3409420 1.3688809 1.4040548 1.4580790 1.4664711 1.4777884 1.5170728 1.6137326 1.6138210 1.6192661 1.6561228 1.6941498 1.7419969 1.8022950 1.9538203 1.9589016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.38999999999987 walltime hamilt nach barrier 0.230798959732056 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.93 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.62 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.95238 0.66667 660 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402143 -3.6400296 -3.6335836 -3.6334023 -3.6279329 -3.6264747 -2.1734549 -2.1733473 -2.1729424 -2.1729241 -2.1728756 -2.1728564 -2.1723751 -2.1723526 -2.1717376 -2.1716679 -1.8277186 -0.6241066 -0.6106934 -0.6103800 -0.4830954 -0.3997118 0.0288367 0.0538809 0.0874997 0.0914978 0.1059243 0.1840382 0.1858884 0.2269691 0.2581424 0.2825953 0.2929036 0.3306186 0.3434687 0.4032974 0.5428427 0.5495019 0.6860934 0.6912818 0.7242606 0.8183912 0.8399008 0.8901471 0.9189230 0.9453650 0.9968819 1.0196608 1.0259270 1.1048828 1.2023572 1.2652908 1.3170204 1.3492947 1.3794616 1.4048514 1.4437469 1.4464216 1.4861798 1.5145842 1.5974609 1.5979011 1.6237793 1.6330074 1.7043395 1.7103415 1.7817911 1.9542566 1.9626377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.33999999999992 walltime hamilt nach barrier 0.228198051452637 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 749.23 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.85714 0.71429 661 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6398789 -3.6398521 -3.6337693 -3.6337429 -3.6278733 -3.6265299 -2.1734594 -2.1733386 -2.1729572 -2.1729280 -2.1728997 -2.1728526 -2.1724052 -2.1723350 -2.1717322 -2.1716750 -1.8275119 -0.6227471 -0.6148548 -0.6096069 -0.4753367 -0.3980978 0.0367901 0.0567498 0.0865027 0.0894113 0.1143462 0.1717169 0.1792562 0.2243098 0.2528181 0.2741983 0.2835426 0.2908405 0.3747645 0.4007012 0.5018255 0.5550777 0.6890120 0.7285180 0.7408696 0.7971412 0.8818001 0.8953207 0.9227598 0.9744807 0.9803298 0.9986198 1.0545263 1.1345902 1.1742063 1.2367960 1.2487921 1.3186289 1.3458800 1.3876249 1.4398453 1.4637484 1.5199544 1.5455154 1.6066764 1.6441736 1.6509081 1.6835054 1.7077926 1.7803446 1.8361940 1.9409638 1.9517421 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.65999999999985 walltime hamilt nach barrier 0.243287086486816 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 710.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.90476 0.71429 662 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401952 -3.6398292 -3.6337847 -3.6334262 -3.6279069 -3.6264981 -2.1734459 -2.1733463 -2.1729459 -2.1729254 -2.1728823 -2.1728560 -2.1723775 -2.1723427 -2.1717358 -2.1716671 -1.8276258 -0.6236177 -0.6122504 -0.6103426 -0.4790872 -0.3996009 0.0330604 0.0549137 0.0854372 0.0922709 0.1093550 0.1785129 0.1831457 0.2262323 0.2559127 0.2816353 0.2864177 0.3150444 0.3541530 0.3977861 0.5237073 0.5479979 0.6927750 0.7138079 0.7359468 0.8149109 0.8460521 0.8852319 0.9249654 0.9639318 0.9837988 1.0101239 1.0357764 1.1184566 1.1908357 1.2388044 1.3114605 1.3281205 1.3726243 1.4027641 1.4364059 1.4752547 1.4872277 1.5308481 1.5976833 1.6100724 1.6210755 1.6426832 1.7092385 1.7398507 1.8062693 1.9552681 1.9632889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.58999999999992 walltime hamilt nach barrier 0.238391160964966 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2749.49 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1833.00 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 709.55 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.80952 0.76190 663 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6396380 -3.6395929 -3.6340344 -3.6339894 -3.6278153 -3.6265829 -2.1734533 -2.1733171 -2.1729615 -2.1729221 -2.1729121 -2.1728481 -2.1723638 -2.1723291 -2.1717247 -2.1716582 -1.8273263 -0.6215012 -0.6180511 -0.6093354 -0.4682641 -0.3965367 0.0435428 0.0575325 0.0865487 0.0903386 0.1212735 0.1586869 0.1731195 0.2209390 0.2476052 0.2617144 0.2665922 0.2865611 0.3919112 0.4002260 0.4811396 0.5546653 0.6935571 0.7188995 0.7498975 0.8073473 0.8837890 0.9263063 0.9522050 0.9551923 0.9929496 1.0043148 1.0737101 1.1468311 1.1563767 1.2084119 1.2337622 1.2947250 1.3088337 1.3582209 1.4204510 1.4568008 1.5622950 1.5818110 1.6177678 1.6702901 1.6886853 1.7295940 1.7403714 1.8293799 1.8550581 1.9332730 1.9424295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.62999999999988 walltime hamilt nach barrier 0.242976903915405 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 716.63 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.85714 0.76190 664 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401021 -3.6395625 -3.6340547 -3.6335261 -3.6278655 -3.6265369 -2.1734635 -2.1733415 -2.1729551 -2.1729326 -2.1729101 -2.1728642 -2.1723874 -2.1723203 -2.1717483 -2.1716617 -1.8274803 -0.6226831 -0.6148009 -0.6101249 -0.4735641 -0.3985191 0.0387833 0.0561641 0.0843573 0.0926586 0.1147137 0.1692012 0.1786912 0.2244252 0.2522133 0.2691216 0.2873217 0.2941108 0.3693384 0.3954429 0.5007465 0.5477475 0.6981038 0.7344521 0.7476088 0.7922262 0.8772202 0.8928325 0.9337047 0.9671145 0.9861011 1.0025549 1.0520737 1.1327998 1.1738500 1.2176124 1.2795197 1.3091484 1.3531134 1.3839829 1.4298506 1.4711564 1.5147135 1.5601709 1.5940607 1.6235176 1.6596856 1.6783109 1.7230916 1.7872498 1.8317908 1.9492816 1.9599299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.67000000000007 walltime hamilt nach barrier 0.242403984069824 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.71 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.90476 0.76190 665 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402687 -3.6395445 -3.6340693 -3.6333599 -3.6278823 -3.6265206 -2.1734543 -2.1733639 -2.1729433 -2.1729419 -2.1728965 -2.1728552 -2.1723961 -2.1723489 -2.1717397 -2.1716816 -1.8275334 -0.6231094 -0.6125673 -0.6114799 -0.4753516 -0.3992390 0.0371011 0.0553400 0.0832440 0.0951495 0.1116596 0.1724076 0.1806938 0.2258675 0.2538329 0.2715571 0.2895816 0.3120959 0.3506409 0.3937017 0.5135924 0.5375377 0.7148224 0.7205236 0.7509863 0.8024553 0.8542242 0.8809614 0.9385534 0.9710770 0.9762805 1.0167254 1.0317548 1.1269674 1.1799758 1.2173593 1.2895420 1.3481648 1.3728789 1.4045673 1.4157339 1.4844267 1.4964613 1.5419205 1.5777286 1.6063312 1.6332837 1.6608838 1.7330322 1.7614302 1.8210609 1.9630596 1.9689681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.59000000000015 walltime hamilt nach barrier 0.238749980926514 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 736.39 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.76190 0.80952 666 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6393366 -3.6392710 -3.6343654 -3.6342998 -3.6277428 -3.6266504 -2.1734460 -2.1732935 -2.1729827 -2.1729457 -2.1729087 -2.1728553 -2.1723996 -2.1723640 -2.1717322 -2.1716321 -1.8271172 -0.6216693 -0.6199316 -0.6090306 -0.4601435 -0.3946390 0.0496893 0.0566358 0.0896852 0.0922790 0.1292606 0.1424889 0.1657785 0.2164550 0.2411075 0.2495551 0.2503940 0.2827954 0.4031807 0.4092967 0.4645840 0.5537250 0.6784139 0.7161884 0.7531418 0.8352433 0.8722636 0.9355421 0.9603220 0.9928642 1.0014047 1.0202235 1.0938801 1.1326850 1.1619404 1.1850606 1.2313998 1.2634719 1.2685600 1.3295247 1.4088989 1.4445400 1.6044330 1.6205124 1.6425339 1.6797035 1.7435603 1.7778744 1.7796881 1.8316525 1.8939523 1.9374993 1.9437484 1.9964366 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 697 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 697 128 allocate hpanel 0.7 MB dimensions 697 128 allocate spanelus 0.7 MB dimensions 697 128 allocate slen 0.7 MB dimensions 697 128 allocate x2 0.7 MB dimensions 697 128 allocate legendre 8.8 MB dimensions 697 13 128 allocate al,bl (row) 0.2 MB dimensions 697 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 697 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 697 2 allocate phsc 0.0 MB dimensions 697 cputime hamilt nach barrier 1.39000000000010 walltime hamilt nach barrier 0.189872026443481 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3762.32 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1782.15 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 728.19 Mflops Seclr4(Backtransform (CPU)) : 0.010 838.02 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.80952 0.80952 667 MATRIX SIZE 697 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399357 -3.6392354 -3.6343893 -3.6337006 -3.6278076 -3.6265898 -2.1734601 -2.1733338 -2.1729605 -2.1729334 -2.1729148 -2.1728593 -2.1724143 -2.1723635 -2.1717405 -2.1716556 -1.8272950 -0.6214048 -0.6179785 -0.6098413 -0.4667622 -0.3966898 0.0453112 0.0564394 0.0853721 0.0934478 0.1215229 0.1560241 0.1727995 0.2211140 0.2471154 0.2563449 0.2710659 0.2889722 0.3854441 0.3969919 0.4797805 0.5471987 0.6980578 0.7260241 0.7604131 0.7996607 0.8807605 0.9306267 0.9477190 0.9576078 1.0012214 1.0036020 1.0726595 1.1385168 1.1578776 1.2055309 1.2452235 1.2866149 1.3257010 1.3538031 1.4177208 1.4584256 1.5526306 1.5920678 1.6109351 1.6596337 1.6843389 1.7287403 1.7505419 1.8413753 1.8475238 1.9318864 1.9699237 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.66999999999985 walltime hamilt nach barrier 0.240545988082886 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.85714 0.80952 668 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402655 -3.6391999 -3.6344178 -3.6333721 -3.6278415 -3.6265578 -2.1734646 -2.1733223 -2.1729488 -2.1729223 -2.1729086 -2.1728625 -2.1723999 -2.1723581 -2.1717328 -2.1716568 -1.8273885 -0.6221723 -0.6147245 -0.6115647 -0.4701260 -0.3978957 0.0426201 0.0555160 0.0829249 0.0971287 0.1161000 0.1625278 0.1767120 0.2244661 0.2503893 0.2606027 0.2896677 0.2962567 0.3586113 0.3928440 0.4934445 0.5335300 0.7189841 0.7469105 0.7570664 0.7883349 0.8657070 0.9042905 0.9460086 0.9557487 0.9909999 1.0149504 1.0438720 1.1299501 1.1659102 1.2080529 1.2516533 1.3490565 1.3614667 1.3922472 1.4181568 1.4835678 1.5075687 1.5599457 1.5646444 1.6196670 1.6683028 1.6889157 1.7499032 1.8073657 1.8401633 1.9605832 1.9784456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.59999999999991 walltime hamilt nach barrier 0.240726947784424 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.43 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.71429 0.85714 669 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6389794 -3.6388935 -3.6347517 -3.6346660 -3.6276599 -3.6267289 -2.1733980 -2.1733159 -2.1729929 -2.1729650 -2.1729114 -2.1728614 -2.1724172 -2.1723945 -2.1717197 -2.1716741 -1.8269030 -0.6251643 -0.6184223 -0.6087186 -0.4512033 -0.3929960 0.0509075 0.0568210 0.0952796 0.0958036 0.1265048 0.1381629 0.1576066 0.2119071 0.2335936 0.2376799 0.2388599 0.2756828 0.4078983 0.4265243 0.4526458 0.5516524 0.6536590 0.7262219 0.7553202 0.8628445 0.8633068 0.9173429 0.9762332 1.0030341 1.0256457 1.0567212 1.1055238 1.1116107 1.1744848 1.1766718 1.2190879 1.2415525 1.2479389 1.3076036 1.4044077 1.4327482 1.6405707 1.6477005 1.6778507 1.6981764 1.7990092 1.8064099 1.8097549 1.8151318 1.9021572 1.9461688 1.9463497 1.9887585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.61999999999989 walltime hamilt nach barrier 0.240226030349731 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.010 842.86 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.76190 0.85714 670 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396996 -3.6388543 -3.6347786 -3.6339446 -3.6277368 -3.6266558 -2.1734440 -2.1733069 -2.1729810 -2.1729472 -2.1729174 -2.1728568 -2.1723966 -2.1723724 -2.1717384 -2.1716493 -1.8270861 -0.6215414 -0.6198516 -0.6095203 -0.4588862 -0.3945502 0.0507676 0.0557056 0.0892834 0.0951765 0.1294817 0.1399670 0.1657437 0.2163933 0.2407578 0.2440874 0.2553636 0.2842925 0.3989425 0.4046697 0.4628994 0.5458827 0.6774640 0.7272979 0.7656049 0.8217265 0.8795135 0.9286268 0.9648159 0.9941268 1.0071995 1.0177125 1.0931466 1.1253613 1.1553100 1.1997868 1.2209122 1.2634454 1.2946776 1.3258394 1.4068072 1.4454130 1.5920477 1.6221011 1.6446145 1.6879335 1.7214779 1.7683289 1.7862200 1.8373876 1.9102353 1.9217582 1.9798890 1.9898185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.63999999999987 walltime hamilt nach barrier 0.241226911544800 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2797.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1766.85 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 733.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.80952 0.85714 671 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401858 -3.6388036 -3.6348218 -3.6334604 -3.6277862 -3.6266089 -2.1734711 -2.1733193 -2.1729506 -2.1729382 -2.1729146 -2.1728565 -2.1724056 -2.1723692 -2.1717300 -2.1716544 -1.8272039 -0.6209083 -0.6177975 -0.6112849 -0.4636022 -0.3958326 0.0485642 0.0549365 0.0853076 0.0986616 0.1224805 0.1491048 0.1714954 0.2212871 0.2456272 0.2497228 0.2741320 0.2902808 0.3714596 0.3954704 0.4726759 0.5310634 0.7064281 0.7487061 0.7774512 0.7924365 0.8793326 0.9336633 0.9421180 0.9606494 1.0016514 1.0151236 1.0668409 1.1155573 1.1551215 1.2076268 1.2222221 1.3326220 1.3434022 1.3672025 1.4184792 1.4653777 1.5374361 1.5795277 1.5907338 1.6461226 1.6963828 1.7239581 1.7709769 1.8334731 1.8846841 1.9405694 1.9821097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.24000000000001 walltime hamilt nach barrier 0.162333011627197 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.87 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.94 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 431.20 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.85714 0.85714 672 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6403537 -3.6387868 -3.6348371 -3.6332955 -3.6278040 -3.6265932 -2.1734940 -2.1733020 -2.1729650 -2.1729486 -2.1729223 -2.1728744 -2.1723991 -2.1723941 -2.1717468 -2.1716614 -1.8272446 -0.6212667 -0.6152003 -0.6132010 -0.4651901 -0.3963256 0.0476117 0.0544955 0.0839625 0.1010859 0.1192394 0.1521662 0.1734057 0.2234003 0.2473469 0.2522835 0.2854347 0.2930913 0.3542846 0.3928903 0.4778845 0.5228017 0.7376838 0.7398344 0.7703582 0.8030331 0.8662538 0.9269180 0.9373400 0.9542160 0.9953560 1.0350858 1.0374453 1.1114372 1.1566965 1.2085164 1.2261700 1.3605346 1.3793632 1.4083567 1.4087961 1.4856860 1.5109969 1.5407941 1.5562850 1.6281087 1.6813123 1.7094868 1.7813702 1.8139156 1.8783977 1.9614700 1.9959134 1.9975723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.66000000000008 walltime hamilt nach barrier 0.240878820419312 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.100 83.08 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 0.90476 673 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6385748 -3.6384691 -3.6351829 -3.6350790 -3.6275656 -3.6268192 -2.1733670 -2.1733127 -2.1730118 -2.1729867 -2.1729013 -2.1728764 -2.1724187 -2.1724114 -2.1717313 -2.1716737 -1.8267029 -0.6284073 -0.6169643 -0.6084262 -0.4416925 -0.3923255 0.0479737 0.0556931 0.0993163 0.1037231 0.1160131 0.1478303 0.1489922 0.2083200 0.2254947 0.2259895 0.2303491 0.2663914 0.4111812 0.4432696 0.4452976 0.5476652 0.6358719 0.7393421 0.7563702 0.8571046 0.8880767 0.9023506 0.9773315 0.9996661 1.0385392 1.0924356 1.0988026 1.0991087 1.1670249 1.1760671 1.2212822 1.2243138 1.2794460 1.2998185 1.4068315 1.4242291 1.6355292 1.6913556 1.7070064 1.7264939 1.7987410 1.8040235 1.8178681 1.8572955 1.8643264 1.8952327 1.9461791 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.57999999999993 walltime hamilt nach barrier 0.238522052764893 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 745.63 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.53 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.71429 0.90476 674 MATRIX SIZE 691 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6393998 -3.6384284 -3.6352135 -3.6342532 -3.6276542 -3.6267341 -2.1733833 -2.1732870 -2.1729962 -2.1729807 -2.1729089 -2.1728642 -2.1723943 -2.1723889 -2.1717184 -2.1716591 -1.8268723 -0.6250361 -0.6183188 -0.6091917 -0.4501363 -0.3927217 0.0499921 0.0576382 0.0954156 0.0983137 0.1244015 0.1383599 0.1578531 0.2111683 0.2333963 0.2335002 0.2432536 0.2764636 0.4055064 0.4202707 0.4507801 0.5432161 0.6529078 0.7376205 0.7682439 0.8367788 0.8851209 0.9103456 0.9831157 1.0039417 1.0270877 1.0495013 1.0928897 1.1136105 1.1638541 1.1951610 1.2103017 1.2507034 1.2714708 1.3067125 1.4017282 1.4344369 1.6277327 1.6461338 1.6832593 1.7075037 1.7722931 1.7798342 1.8120297 1.8391992 1.9199616 1.9254088 1.9638780 1.9885656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.54999999999995 walltime hamilt nach barrier 0.241163015365601 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.76190 0.90476 675 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6400315 -3.6383644 -3.6352710 -3.6336254 -3.6277178 -3.6266734 -2.1734639 -2.1733012 -2.1729844 -2.1729700 -2.1729131 -2.1728685 -2.1724163 -2.1723942 -2.1717418 -2.1716535 -1.8269960 -0.6212559 -0.6194200 -0.6109333 -0.4559533 -0.3935130 0.0498503 0.0574666 0.0904140 0.1004750 0.1302685 0.1333647 0.1652824 0.2159766 0.2393142 0.2396890 0.2583716 0.2848601 0.3850313 0.4011919 0.4554403 0.5279365 0.6802903 0.7569611 0.7934699 0.8004593 0.8931591 0.9143751 0.9707223 0.9888099 1.0145858 1.0158477 1.0849358 1.1061782 1.1314272 1.2117628 1.2150837 1.3106251 1.3271528 1.3369914 1.4116671 1.4506396 1.5694942 1.6153667 1.6242506 1.6835579 1.7145108 1.7495581 1.7930197 1.8449797 1.9205317 1.9524887 1.9617892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 701 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 701 128 allocate hpanel 0.7 MB dimensions 701 128 allocate spanelus 0.7 MB dimensions 701 128 allocate slen 0.7 MB dimensions 701 128 allocate x2 0.7 MB dimensions 701 128 allocate legendre 8.9 MB dimensions 701 13 128 allocate al,bl (row) 0.2 MB dimensions 701 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 701 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 701 2 allocate phsc 0.0 MB dimensions 701 cputime hamilt nach barrier 1.35999999999990 walltime hamilt nach barrier 0.230740070343018 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3827.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1813.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 729.04 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.83 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.80952 0.90476 676 MATRIX SIZE 701 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6403634 -3.6383303 -3.6353007 -3.6332976 -3.6277515 -3.6266415 -2.1734786 -2.1732873 -2.1729738 -2.1729584 -2.1729243 -2.1728753 -2.1724096 -2.1724023 -2.1717418 -2.1716488 -1.8270612 -0.6200629 -0.6176210 -0.6134198 -0.4589103 -0.3940962 0.0491401 0.0569450 0.0876930 0.1041210 0.1246457 0.1386401 0.1691129 0.2201529 0.2431383 0.2446564 0.2708427 0.2898618 0.3593308 0.3953724 0.4587282 0.5157361 0.7117386 0.7549574 0.7917865 0.8195326 0.8825902 0.9173677 0.9543764 0.9598677 1.0034951 1.0300322 1.0662030 1.0879273 1.1266116 1.2113654 1.2277083 1.3548695 1.3785007 1.3937535 1.4216102 1.4720757 1.5296349 1.5459222 1.5778892 1.6383509 1.6992654 1.7265726 1.8013011 1.8277687 1.9153382 1.9620518 1.9784392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.31999999999994 walltime hamilt nach barrier 0.225600004196167 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2846.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1897.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 711.53 Mflops Seclr4(Backtransform (CPU)) : 0.020 421.42 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.61905 0.95238 677 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6381314 -3.6380080 -3.6356516 -3.6355309 -3.6274633 -3.6269180 -2.1733375 -2.1733205 -2.1730440 -2.1730165 -2.1729139 -2.1728812 -2.1724673 -2.1724349 -2.1717229 -2.1716838 -1.8265347 -0.6311070 -0.6157267 -0.6081804 -0.4319195 -0.3933549 0.0454678 0.0491741 0.1043488 0.1120436 0.1134856 0.1402815 0.1581130 0.2058939 0.2143906 0.2174345 0.2240714 0.2563777 0.4099398 0.4423701 0.4592750 0.5410138 0.6296205 0.7542882 0.7567495 0.8561700 0.8919180 0.9066600 0.9696092 0.9833022 1.0401600 1.0825885 1.0859325 1.1241410 1.1379132 1.1579150 1.2404535 1.2662805 1.2937006 1.3443185 1.4168576 1.4198949 1.6251222 1.6847585 1.7238981 1.7399231 1.7799313 1.7887127 1.8095321 1.8443715 1.8543172 1.8774055 1.9817621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.60999999999990 walltime hamilt nach barrier 0.240179061889648 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.680 661.09 Mflops Seclr4(Backtransform (CPU)) : 0.030 278.54 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.66667 0.95238 678 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6390427 -3.6379670 -3.6356845 -3.6346186 -3.6275611 -3.6268236 -2.1733743 -2.1732878 -2.1730108 -2.1730055 -2.1729161 -2.1728835 -2.1724223 -2.1724103 -2.1717337 -2.1716630 -1.8266725 -0.6282685 -0.6168607 -0.6088856 -0.4407507 -0.3919336 0.0468051 0.0564625 0.1008926 0.1047256 0.1145999 0.1479445 0.1494795 0.2063049 0.2245789 0.2255149 0.2332430 0.2666824 0.4089230 0.4365132 0.4434316 0.5385253 0.6364020 0.7505589 0.7692493 0.8429717 0.8949849 0.8989346 0.9865976 0.9977408 1.0360659 1.0793208 1.0898434 1.0913012 1.1762580 1.1967184 1.2084576 1.2434836 1.2918817 1.2995656 1.4034563 1.4279830 1.6298348 1.6855836 1.7104040 1.7304049 1.7744204 1.7997007 1.8223344 1.8392357 1.8901719 1.8966180 1.9516711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.64000000000010 walltime hamilt nach barrier 0.239861965179443 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.93 Mflops Seclr4(Backtransform (CPU)) : 0.010 835.62 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.71429 0.95238 679 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6398043 -3.6378911 -3.6357549 -3.6338607 -3.6276379 -3.6267490 -2.1734207 -2.1732811 -2.1730010 -2.1729946 -2.1729122 -2.1728695 -2.1724027 -2.1723986 -2.1717391 -2.1716576 -1.8267830 -0.6247032 -0.6179212 -0.6105646 -0.4473677 -0.3915617 0.0467581 0.0612314 0.0974923 0.1031030 0.1187857 0.1390440 0.1582802 0.2090826 0.2302634 0.2328264 0.2467815 0.2765616 0.3963449 0.4098287 0.4430157 0.5233475 0.6571167 0.7685791 0.7988286 0.8109058 0.8953785 0.9047983 0.9890863 1.0024866 1.0301474 1.0340248 1.0718602 1.0888518 1.1509350 1.2133572 1.2230251 1.2914605 1.3065818 1.3217695 1.4059555 1.4412710 1.5991760 1.6450168 1.6663335 1.7175319 1.7396851 1.7499394 1.8077275 1.8611946 1.9070732 1.9509516 1.9782370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.61999999999989 walltime hamilt nach barrier 0.242985010147095 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 734.48 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.76190 0.95238 680 MATRIX SIZE 699 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402933 -3.6378419 -3.6357996 -3.6333776 -3.6276867 -3.6267020 -2.1734344 -2.1732787 -2.1729952 -2.1729837 -2.1729164 -2.1728694 -2.1724120 -2.1723964 -2.1717262 -2.1716470 -1.8268545 -0.6208685 -0.6186770 -0.6130965 -0.4514445 -0.3916736 0.0459787 0.0633187 0.0936557 0.1066591 0.1233782 0.1319861 0.1640755 0.2141642 0.2368863 0.2378653 0.2567007 0.2842060 0.3687696 0.3994778 0.4415280 0.5091620 0.6855704 0.7725437 0.8026497 0.8305119 0.8965516 0.9065016 0.9696772 0.9771973 1.0235014 1.0250333 1.0653451 1.0861679 1.1057584 1.2176601 1.2366994 1.3496005 1.3610357 1.3713627 1.4212021 1.4583867 1.5509971 1.5867755 1.6108172 1.6601657 1.7133027 1.7289159 1.8128532 1.8428362 1.9308396 1.9551454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.63000000000011 walltime hamilt nach barrier 0.241642951965332 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 795.48 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.02 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.80952 0.95238 681 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6404615 -3.6378250 -3.6358148 -3.6332122 -3.6277033 -3.6266866 -2.1734467 -2.1732294 -2.1730031 -2.1729714 -2.1729372 -2.1728756 -2.1724094 -2.1723925 -2.1717431 -2.1716238 -1.8268792 -0.6189592 -0.6181063 -0.6153848 -0.4528193 -0.3917748 0.0455653 0.0638306 0.0922967 0.1089627 0.1252974 0.1288052 0.1659173 0.2166118 0.2396602 0.2413360 0.2602695 0.2871908 0.3552692 0.3963292 0.4405988 0.5037304 0.7060367 0.7499099 0.8253132 0.8455457 0.8951310 0.8980024 0.9558200 0.9649641 1.0188328 1.0355464 1.0630231 1.0822459 1.0853873 1.2162886 1.2457803 1.3666964 1.3920019 1.4227942 1.4260044 1.4734696 1.5289463 1.5381769 1.5798653 1.6283091 1.7051072 1.7232373 1.8032391 1.8624861 1.9014877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.73000000000002 walltime hamilt nach barrier 0.246212005615234 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.87 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1921.94 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 756.17 Mflops Seclr4(Backtransform (CPU)) : 0.020 418.88 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.57143 1.00000 682 MATRIX SIZE 702 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6376557 -3.6375212 -3.6361447 -3.6360116 -3.6273542 -3.6270235 -2.1733656 -2.1733287 -2.1730709 -2.1730046 -2.1729115 -2.1728909 -2.1724719 -2.1724501 -2.1717347 -2.1716794 -1.8264135 -0.6330544 -0.6148153 -0.6080042 -0.4222675 -0.3966604 0.0408534 0.0449478 0.1103111 0.1147334 0.1196710 0.1317795 0.1688678 0.2028510 0.2042288 0.2104144 0.2207580 0.2468458 0.4041072 0.4428038 0.4743619 0.5312527 0.6355346 0.7570152 0.7705532 0.8604430 0.8871915 0.9148301 0.9550223 0.9598633 1.0250282 1.0646183 1.1002166 1.1188244 1.1290158 1.1370701 1.2737860 1.2758650 1.3614681 1.4000969 1.4198816 1.4390198 1.6162582 1.6165759 1.7108283 1.7274819 1.7364626 1.7422794 1.8150072 1.8603367 1.8810061 1.8908045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 700 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 700 128 allocate hpanel 0.7 MB dimensions 700 128 allocate spanelus 0.7 MB dimensions 700 128 allocate slen 0.7 MB dimensions 700 128 allocate x2 0.7 MB dimensions 700 128 allocate legendre 8.9 MB dimensions 700 13 128 allocate al,bl (row) 0.2 MB dimensions 700 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 700 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 700 2 allocate phsc 0.0 MB dimensions 700 cputime hamilt nach barrier 1.38999999999987 walltime hamilt nach barrier 0.194550991058350 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3811.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1905.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.62 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.61905 1.00000 683 MATRIX SIZE 700 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6386353 -3.6374809 -3.6361805 -3.6350324 -3.6274601 -3.6269214 -2.1733556 -2.1733003 -2.1730327 -2.1730270 -2.1729100 -2.1728908 -2.1724465 -2.1724448 -2.1717318 -2.1716704 -1.8265045 -0.6309584 -0.6156301 -0.6086282 -0.4310442 -0.3929024 0.0443357 0.0495149 0.1059442 0.1127594 0.1129857 0.1409717 0.1580204 0.2014372 0.2173453 0.2177461 0.2251225 0.2563395 0.4076922 0.4402804 0.4522939 0.5312529 0.6316724 0.7649746 0.7693046 0.8473455 0.8842424 0.9117246 0.9742848 0.9873422 1.0282649 1.0711348 1.0807417 1.1156959 1.1521845 1.1747527 1.2448663 1.2731885 1.3017977 1.3460513 1.4121863 1.4279233 1.6197015 1.6883142 1.7120883 1.7434852 1.7732403 1.7830094 1.8156870 1.8189782 1.8579755 1.9090674 1.9723781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.62999999999988 walltime hamilt nach barrier 0.242410898208618 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 755.71 Mflops Seclr4(Backtransform (CPU)) : 0.020 426.30 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.66667 1.00000 684 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6395111 -3.6373936 -3.6362627 -3.6341618 -3.6275476 -3.6268352 -2.1733921 -2.1732850 -2.1730160 -2.1730092 -2.1729199 -2.1728788 -2.1724241 -2.1724178 -2.1717531 -2.1716656 -1.8265840 -0.6278853 -0.6165151 -0.6102179 -0.4380923 -0.3906910 0.0433593 0.0591905 0.1050215 0.1074105 0.1109941 0.1484095 0.1507125 0.2017197 0.2233463 0.2255258 0.2374808 0.2664390 0.4017136 0.4219348 0.4355500 0.5168100 0.6430200 0.7799073 0.7999285 0.8213142 0.8800807 0.9142720 0.9890675 1.0003721 1.0309816 1.0593742 1.0644785 1.0699654 1.1924446 1.2155521 1.2255825 1.2757584 1.3135734 1.3196905 1.4053972 1.4385824 1.6074469 1.6804089 1.7062217 1.7223587 1.7571155 1.7639873 1.7939235 1.8742981 1.8874639 1.9215234 1.9752370 1.9922773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 705 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 705 128 allocate hpanel 0.7 MB dimensions 705 128 allocate spanelus 0.7 MB dimensions 705 128 allocate slen 0.7 MB dimensions 705 128 allocate x2 0.7 MB dimensions 705 128 allocate legendre 9.0 MB dimensions 705 13 128 allocate al,bl (row) 0.2 MB dimensions 705 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 705 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 705 2 allocate phsc 0.0 MB dimensions 705 cputime hamilt nach barrier 1.72000000000003 walltime hamilt nach barrier 0.248447179794312 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2920.02 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1946.68 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 741.59 Mflops Seclr4(Backtransform (CPU)) : 0.020 422.47 Mflops TIME HAMILT (CPU) = 1.7, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.71429 1.00000 685 MATRIX SIZE 705 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401455 -3.6373309 -3.6363229 -3.6335372 -3.6276114 -3.6267735 -2.1734271 -2.1732809 -2.1730242 -2.1730184 -2.1729323 -2.1728756 -2.1724526 -2.1724264 -2.1717414 -2.1716676 -1.8266429 -0.6242032 -0.6172698 -0.6126882 -0.4429893 -0.3896602 0.0420375 0.0672861 0.1012012 0.1093896 0.1103450 0.1405195 0.1584183 0.2058363 0.2288156 0.2317746 0.2472463 0.2758077 0.3790067 0.4041180 0.4288100 0.5015773 0.6657613 0.7876296 0.8106968 0.8348747 0.8795439 0.9204476 0.9850799 0.9886821 1.0242942 1.0444651 1.0529777 1.0531343 1.1496862 1.2308280 1.2396908 1.3343089 1.3499109 1.3523312 1.4168402 1.4511866 1.5720580 1.6388240 1.6432894 1.6924960 1.7124641 1.7287641 1.8249583 1.8433739 1.9394041 1.9658052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 699 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 699 128 allocate hpanel 0.7 MB dimensions 699 128 allocate spanelus 0.7 MB dimensions 699 128 allocate slen 0.7 MB dimensions 699 128 allocate x2 0.7 MB dimensions 699 128 allocate legendre 8.9 MB dimensions 699 13 128 allocate al,bl (row) 0.2 MB dimensions 699 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 699 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 699 2 allocate phsc 0.0 MB dimensions 699 cputime hamilt nach barrier 1.45999999999981 walltime hamilt nach barrier 0.239416837692261 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3794.80 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1797.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 771.82 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.31 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.19048 0.76190 1.00000 686 MATRIX SIZE 699 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6404790 -3.6372979 -3.6363530 -3.6332085 -3.6276437 -3.6267418 -2.1734173 -2.1732393 -2.1730183 -2.1729868 -2.1729345 -2.1728778 -2.1724231 -2.1724093 -2.1717366 -2.1716299 -1.8266742 -0.6205165 -0.6177049 -0.6156905 -0.4454908 -0.3893133 0.0410931 0.0716104 0.0986170 0.1105554 0.1128613 0.1352576 0.1621731 0.2105578 0.2352660 0.2368283 0.2487952 0.2818860 0.3581625 0.3976214 0.4231364 0.4931053 0.6905596 0.7584124 0.8441402 0.8578625 0.8842579 0.9194042 0.9572649 0.9694914 1.0232039 1.0462126 1.0475588 1.0526682 1.1132688 1.2232122 1.2600618 1.3752976 1.3828482 1.4170507 1.4334649 1.4712915 1.5481863 1.5585006 1.6039568 1.6304846 1.7059061 1.7139528 1.8069923 1.8708595 1.9247909 1.9956103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.32000000000016 walltime hamilt nach barrier 0.222697973251343 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 826.44 Mflops Seclr4(Backtransform (CPU)) : 0.030 273.76 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 1.00000 0.66667 687 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6401957 -3.6401957 -3.6334159 -3.6334159 -3.6279500 -3.6264588 -2.1734358 -2.1733438 -2.1729202 -2.1729202 -2.1728521 -2.1728521 -2.1723729 -2.1723517 -2.1717246 -2.1716690 -1.8277824 -0.6245818 -0.6100017 -0.6100017 -0.4851031 -0.4005594 0.0267161 0.0525764 0.0902337 0.0902337 0.1032828 0.1877003 0.1877003 0.2273355 0.2596592 0.2825999 0.3045383 0.3377175 0.3377175 0.4016105 0.5555590 0.5555590 0.6722966 0.6804390 0.7165861 0.8043769 0.8548311 0.9122718 0.9122718 0.9173002 1.0155928 1.0174210 1.0174210 1.0884925 1.2132450 1.3141950 1.3141950 1.3752792 1.3842895 1.4104733 1.4104733 1.4369523 1.4797651 1.5099042 1.5871344 1.5871344 1.6136636 1.6595249 1.6801589 1.6801589 1.7583237 1.9523851 1.9581635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.20999999999981 walltime hamilt nach barrier 0.156009912490845 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.120 924.48 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 727.46 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.2, HNS = 0.4, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.95238 0.71429 688 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401606 -3.6401569 -3.6334565 -3.6334528 -3.6279413 -3.6264668 -2.1734478 -2.1733472 -2.1729222 -2.1729211 -2.1728615 -2.1728518 -2.1723722 -2.1723574 -2.1717264 -2.1716707 -1.8277504 -0.6245577 -0.6105845 -0.6099549 -0.4829436 -0.4013540 0.0289788 0.0526512 0.0896251 0.0898536 0.1047691 0.1859367 0.1867411 0.2270780 0.2588919 0.2870146 0.2985345 0.3305627 0.3446375 0.3939974 0.5464955 0.5554242 0.6768742 0.6880398 0.7240847 0.8149672 0.8472503 0.9004377 0.9115312 0.9368155 1.0024458 1.0090492 1.0254579 1.0948834 1.2097029 1.3092435 1.3103460 1.3649082 1.3779218 1.4099635 1.4375739 1.4475261 1.4867380 1.5029393 1.5878848 1.5903153 1.6122745 1.6363948 1.6677743 1.6929925 1.7691893 1.9552539 1.9559432 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.59000000000015 walltime hamilt nach barrier 0.236332893371582 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1840.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.030 275.35 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.90476 0.76190 689 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6400544 -3.6400415 -3.6335748 -3.6335624 -3.6279153 -3.6264906 -2.1734347 -2.1733401 -2.1729434 -2.1729164 -2.1728674 -2.1728490 -2.1723637 -2.1723374 -2.1717177 -2.1716693 -1.8276575 -0.6240226 -0.6122581 -0.6098190 -0.4790899 -0.4010661 0.0330826 0.0538109 0.0882147 0.0893372 0.1086995 0.1805656 0.1838792 0.2262010 0.2566089 0.2868552 0.2907171 0.3120599 0.3586717 0.3894090 0.5263929 0.5553793 0.6821174 0.7113814 0.7340726 0.8137058 0.8476977 0.9047220 0.9054652 0.9620702 0.9877582 1.0018416 1.0382808 1.1096807 1.1997595 1.2838255 1.2893399 1.3381121 1.3627375 1.3993593 1.4564555 1.4611996 1.4844247 1.5261925 1.5961914 1.6063264 1.6210672 1.6471634 1.6677378 1.7271527 1.7972959 1.9557206 1.9571632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 691 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 691 128 allocate hpanel 0.7 MB dimensions 691 128 allocate spanelus 0.7 MB dimensions 691 128 allocate slen 0.7 MB dimensions 691 128 allocate x2 0.7 MB dimensions 691 128 allocate legendre 8.8 MB dimensions 691 13 128 allocate al,bl (row) 0.2 MB dimensions 691 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 691 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 691 2 allocate phsc 0.0 MB dimensions 691 cputime hamilt nach barrier 1.63000000000011 walltime hamilt nach barrier 0.236022949218750 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3665.99 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1736.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 733.20 Mflops Seclr4(Backtransform (CPU)) : 0.020 411.83 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.95238 0.76190 690 MATRIX SIZE 691 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402143 -3.6400294 -3.6335828 -3.6334021 -3.6279323 -3.6264746 -2.1734539 -2.1733430 -2.1729223 -2.1729100 -2.1728571 -2.1728560 -2.1723657 -2.1723488 -2.1717240 -2.1716672 -1.8277185 -0.6245012 -0.6106842 -0.6103796 -0.4809517 -0.4019761 0.0311167 0.0526734 0.0875395 0.0914125 0.1059241 0.1840635 0.1858095 0.2268928 0.2581461 0.2913305 0.2929444 0.3306539 0.3437007 0.3872593 0.5430377 0.5503230 0.6854496 0.6907237 0.7323768 0.8255614 0.8383749 0.8854549 0.9255585 0.9440831 0.9933800 1.0084330 1.0255789 1.0996030 1.2077935 1.2841760 1.3400012 1.3473054 1.3783392 1.4110524 1.4305478 1.4562626 1.5013008 1.5038258 1.5912602 1.5936319 1.6053507 1.6173024 1.6825053 1.6880503 1.7780138 1.9545808 1.9595292 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.50999999999999 walltime hamilt nach barrier 0.244570970535278 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 742.79 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.85714 0.80952 691 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6398790 -3.6398521 -3.6337692 -3.6337425 -3.6278729 -3.6265299 -2.1734598 -2.1733360 -2.1729564 -2.1729180 -2.1728982 -2.1728517 -2.1724019 -2.1723350 -2.1717317 -2.1716740 -1.8275118 -0.6230272 -0.6148334 -0.6096064 -0.4737786 -0.3997393 0.0386482 0.0553633 0.0868753 0.0893816 0.1143270 0.1714146 0.1792500 0.2242214 0.2528236 0.2742307 0.2871567 0.2941836 0.3749021 0.3886755 0.5036691 0.5553988 0.6879097 0.7304456 0.7438410 0.7909952 0.8858550 0.8934047 0.9244143 0.9712532 0.9846699 0.9996851 1.0561208 1.1261377 1.1859235 1.2542096 1.2655629 1.3091913 1.3329168 1.3720409 1.4336511 1.4602499 1.5275452 1.5563613 1.5966754 1.6385384 1.6552661 1.6818431 1.6900372 1.7758447 1.8278864 1.9442535 1.9575646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.34999999999991 walltime hamilt nach barrier 0.226845979690552 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.93 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.90476 0.80952 692 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401954 -3.6398293 -3.6337848 -3.6334261 -3.6279072 -3.6264982 -2.1734425 -2.1733546 -2.1729489 -2.1729259 -2.1728716 -2.1728532 -2.1723870 -2.1723516 -2.1717201 -2.1716744 -1.8276257 -0.6239324 -0.6122366 -0.6103407 -0.4773343 -0.4014522 0.0350550 0.0536524 0.0856131 0.0922183 0.1093455 0.1784704 0.1830091 0.2261709 0.2559138 0.2816882 0.2945179 0.3148334 0.3542861 0.3840627 0.5247293 0.5488995 0.6918625 0.7123320 0.7440627 0.8098852 0.8514821 0.8813686 0.9295952 0.9666916 0.9816523 1.0034641 1.0354664 1.1129205 1.1996400 1.2560768 1.3130196 1.3371011 1.3665252 1.4002744 1.4283127 1.4818862 1.4880157 1.5329371 1.5800508 1.6001912 1.6257783 1.6407984 1.6909742 1.7264271 1.8031212 1.9577184 1.9619083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 689 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 689 128 allocate hpanel 0.7 MB dimensions 689 128 allocate spanelus 0.7 MB dimensions 689 128 allocate slen 0.7 MB dimensions 689 128 allocate x2 0.7 MB dimensions 689 128 allocate legendre 8.7 MB dimensions 689 13 128 allocate al,bl (row) 0.2 MB dimensions 689 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 689 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 689 2 allocate phsc 0.0 MB dimensions 689 cputime hamilt nach barrier 1.37000000000012 walltime hamilt nach barrier 0.223975181579590 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2725.69 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1817.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 714.94 Mflops Seclr4(Backtransform (CPU)) : 0.030 272.96 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.80952 0.85714 693 MATRIX SIZE 689 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6396380 -3.6395930 -3.6340343 -3.6339893 -3.6278145 -3.6265829 -2.1734536 -2.1733175 -2.1729519 -2.1729118 -2.1729093 -2.1728479 -2.1723626 -2.1723287 -2.1717202 -2.1716338 -1.8273262 -0.6216789 -0.6180390 -0.6093351 -0.4672064 -0.3976410 0.0450647 0.0560920 0.0870779 0.0903296 0.1212548 0.1583174 0.1730965 0.2208181 0.2476103 0.2617366 0.2666289 0.2915028 0.3919503 0.3922277 0.4828074 0.5552458 0.6907244 0.7184045 0.7524213 0.8029987 0.8806635 0.9288596 0.9528508 0.9561127 0.9997167 1.0051661 1.0776127 1.1419218 1.1683905 1.2263315 1.2472120 1.2791880 1.2930910 1.3398571 1.4120540 1.4533104 1.5688599 1.5881528 1.6191935 1.6747032 1.6822658 1.7318019 1.7329277 1.8322917 1.8424978 1.9412391 1.9544314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.58999999999992 walltime hamilt nach barrier 0.237560987472534 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1966.21 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.85714 0.85714 694 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401018 -3.6395629 -3.6340547 -3.6335259 -3.6278645 -3.6265368 -2.1734627 -2.1733500 -2.1729481 -2.1729172 -2.1728971 -2.1728520 -2.1724022 -2.1723330 -2.1717185 -2.1716553 -1.8274802 -0.6229072 -0.6147838 -0.6101234 -0.4722855 -0.3998665 0.0404539 0.0548497 0.0846804 0.0926501 0.1147012 0.1690591 0.1785584 0.2243681 0.2522144 0.2691600 0.2909566 0.2966774 0.3693223 0.3851886 0.5020866 0.5486569 0.6967103 0.7339494 0.7537647 0.7849711 0.8783454 0.8936352 0.9362214 0.9659512 0.9895609 1.0012491 1.0522766 1.1286343 1.1855679 1.2334569 1.2730029 1.3168620 1.3421092 1.3735696 1.4254342 1.4661434 1.5223378 1.5631729 1.5805295 1.6243941 1.6627015 1.6786276 1.7125200 1.7828771 1.8291810 1.9519126 1.9612722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.62999999999988 walltime hamilt nach barrier 0.239883184432983 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.640 699.38 Mflops Seclr4(Backtransform (CPU)) : 0.010 833.22 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.9 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.90476 0.85714 695 MATRIX SIZE 695 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402684 -3.6395446 -3.6340692 -3.6333599 -3.6278817 -3.6265206 -2.1734550 -2.1733595 -2.1729238 -2.1729230 -2.1728803 -2.1728560 -2.1724024 -2.1723491 -2.1717171 -2.1716608 -1.8275333 -0.6233482 -0.6125496 -0.6114798 -0.4739906 -0.4006772 0.0388512 0.0540498 0.0835344 0.0950820 0.1116634 0.1724349 0.1804391 0.2258308 0.2538345 0.2715890 0.2967248 0.3115866 0.3507519 0.3824718 0.5140555 0.5394711 0.7133545 0.7192401 0.7595361 0.7935626 0.8586685 0.8792327 0.9443728 0.9701876 0.9799427 1.0054988 1.0345469 1.1251711 1.1907043 1.2324096 1.2753043 1.3607535 1.3699698 1.4058985 1.4083479 1.4922307 1.4953797 1.5316595 1.5523180 1.6090334 1.6429546 1.6621303 1.7209418 1.7536599 1.8226882 1.9613087 1.9731801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.54999999999995 walltime hamilt nach barrier 0.233773946762085 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.24 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.45 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.76190 0.90476 696 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6393363 -3.6392709 -3.6343656 -3.6343003 -3.6277440 -3.6266502 -2.1734487 -2.1732959 -2.1729864 -2.1729478 -2.1729286 -2.1728600 -2.1723946 -2.1723668 -2.1717323 -2.1716537 -1.8271171 -0.6216054 -0.6200872 -0.6090306 -0.4595366 -0.3952587 0.0511221 0.0550754 0.0901779 0.0922860 0.1292455 0.1421555 0.1657411 0.2162913 0.2411107 0.2495661 0.2503322 0.2858176 0.3990066 0.4092419 0.4658850 0.5544412 0.6733986 0.7157308 0.7554867 0.8323742 0.8690687 0.9338433 0.9633228 0.9968611 1.0099963 1.0184126 1.0985642 1.1464105 1.1577321 1.2041225 1.2411979 1.2484609 1.2487474 1.3131257 1.3993343 1.4416222 1.6092142 1.6210231 1.6538180 1.6858016 1.7375674 1.7790746 1.7809597 1.8190753 1.8988472 1.9496339 1.9550141 1.9878090 1.9935102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.58999999999992 walltime hamilt nach barrier 0.237486124038696 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.80952 0.90476 697 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6399358 -3.6392353 -3.6343894 -3.6337004 -3.6278077 -3.6265894 -2.1734602 -2.1733373 -2.1729645 -2.1729200 -2.1729125 -2.1728506 -2.1724162 -2.1723585 -2.1717184 -2.1716640 -1.8272949 -0.6215366 -0.6179700 -0.6098403 -0.4659578 -0.3975310 0.0467325 0.0550755 0.0857429 0.0934794 0.1215109 0.1558250 0.1726821 0.2210372 0.2471188 0.2563597 0.2710884 0.2929631 0.3848677 0.3911814 0.4809621 0.5480791 0.6952617 0.7255209 0.7636998 0.7952637 0.8791150 0.9325662 0.9475034 0.9597316 1.0039336 1.0055241 1.0739432 1.1416039 1.1656443 1.2185924 1.2360120 1.2935031 1.3124476 1.3408210 1.4108336 1.4547253 1.5579196 1.5926689 1.6076524 1.6657035 1.6840329 1.7276624 1.7499051 1.8349874 1.8500821 1.9424674 1.9661136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.61999999999989 walltime hamilt nach barrier 0.236087083816528 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 761.93 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.85714 0.90476 698 MATRIX SIZE 696 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6402653 -3.6391997 -3.6344183 -3.6333725 -3.6278415 -3.6265577 -2.1734780 -2.1733352 -2.1729481 -2.1729154 -2.1729062 -2.1728652 -2.1723990 -2.1723556 -2.1717243 -2.1716540 -1.8273885 -0.6223308 -0.6147102 -0.6115627 -0.4692050 -0.3988692 0.0441788 0.0541522 0.0832622 0.0970894 0.1161022 0.1625271 0.1764487 0.2244387 0.2503828 0.2606263 0.2931462 0.2975253 0.3586084 0.3849838 0.4940422 0.5352402 0.7172975 0.7460006 0.7609028 0.7833833 0.8661005 0.9064369 0.9494529 0.9549542 0.9939356 1.0106157 1.0434948 1.1353498 1.1729302 1.2203540 1.2366700 1.3467111 1.3643098 1.3920652 1.4154250 1.4763797 1.5151595 1.5440167 1.5555003 1.6263438 1.6712794 1.6904045 1.7471400 1.8108639 1.8404475 1.9580246 1.9758190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.28999999999996 walltime hamilt nach barrier 0.172219991683960 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2809.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1873.08 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 423.86 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.71429 0.95238 699 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6389800 -3.6388931 -3.6347517 -3.6346661 -3.6276600 -3.6267298 -2.1733969 -2.1733110 -2.1730009 -2.1729893 -2.1729143 -2.1728754 -2.1724123 -2.1724040 -2.1717387 -2.1716728 -1.8269030 -0.6251385 -0.6184899 -0.6087183 -0.4509359 -0.3932547 0.0513929 0.0561299 0.0952875 0.0961670 0.1262976 0.1381536 0.1575737 0.2117424 0.2335957 0.2376867 0.2388159 0.2771920 0.4062773 0.4264094 0.4536778 0.5523049 0.6491808 0.7257490 0.7567253 0.8604632 0.8617623 0.9161270 0.9827627 1.0018751 1.0307045 1.0571468 1.1096209 1.1210589 1.1748462 1.1954409 1.2091968 1.2189918 1.2544272 1.2950097 1.3960711 1.4304319 1.6420629 1.6506591 1.6903600 1.7028353 1.7995121 1.8002221 1.8080459 1.8125033 1.9033228 1.9453553 1.9502561 1.9825716 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.62000000000012 walltime hamilt nach barrier 0.237490892410278 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1759.24 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.45 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.76190 0.95238 700 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6396996 -3.6388542 -3.6347786 -3.6339447 -3.6277373 -3.6266557 -2.1734443 -2.1733063 -2.1729891 -2.1729424 -2.1729170 -2.1728534 -2.1723968 -2.1723715 -2.1717283 -2.1716624 -1.8270861 -0.6214968 -0.6199565 -0.6095198 -0.4584801 -0.3949663 0.0523804 0.0540223 0.0895598 0.0952234 0.1294745 0.1397940 0.1656609 0.2162989 0.2407612 0.2440736 0.2553276 0.2864103 0.3965819 0.4040223 0.4637104 0.5466124 0.6739693 0.7269542 0.7675751 0.8193652 0.8778383 0.9278147 0.9673118 0.9965041 1.0124223 1.0159082 1.0963549 1.1382576 1.1508545 1.2018403 1.2207180 1.2715248 1.2807199 1.3142693 1.3997923 1.4431044 1.5953332 1.6220414 1.6465767 1.6944251 1.7225103 1.7709257 1.7873417 1.8240008 1.9156677 1.9401083 1.9613313 1.9932621 1.9987614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.56000000000017 walltime hamilt nach barrier 0.234507083892822 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 768.40 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.80952 0.95238 701 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401860 -3.6388034 -3.6348216 -3.6334606 -3.6277863 -3.6266087 -2.1734801 -2.1733198 -2.1729597 -2.1729303 -2.1729045 -2.1728591 -2.1724010 -2.1723592 -2.1717197 -2.1716569 -1.8272039 -0.6209897 -0.6177924 -0.6112832 -0.4630913 -0.3963699 0.0503945 0.0531490 0.0855773 0.0986556 0.1224823 0.1490652 0.1712982 0.2212566 0.2456293 0.2497276 0.2741427 0.2929691 0.3712853 0.3912467 0.4731881 0.5322814 0.7039576 0.7485564 0.7784421 0.7908293 0.8791353 0.9334067 0.9439591 0.9621012 1.0014411 1.0167708 1.0660982 1.1295787 1.1487964 1.2129102 1.2180381 1.3306635 1.3425494 1.3646542 1.4135766 1.4601842 1.5406817 1.5715633 1.5882010 1.6553700 1.6920146 1.7243327 1.7806758 1.8351223 1.8826929 1.9473806 1.9636760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 702 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 702 2 allocate phsc 0.0 MB dimensions 702 cputime hamilt nach barrier 1.58999999999992 walltime hamilt nach barrier 0.242272138595581 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3843.87 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1820.78 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 768.77 Mflops Seclr4(Backtransform (CPU)) : 0.030 287.47 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.85714 0.95238 702 MATRIX SIZE 702 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6403542 -3.6387859 -3.6348375 -3.6332961 -3.6278033 -3.6265928 -2.1734938 -2.1733369 -2.1729427 -2.1729360 -2.1729177 -2.1728766 -2.1724004 -2.1723902 -2.1717445 -2.1716457 -1.8272445 -0.6213589 -0.6151882 -0.6132017 -0.4646401 -0.3969088 0.0495096 0.0526847 0.0842289 0.1010566 0.1192474 0.1521985 0.1731580 0.2233873 0.2473379 0.2522992 0.2860202 0.2954333 0.3543223 0.3878899 0.4781326 0.5244144 0.7364120 0.7380175 0.7701278 0.8034631 0.8666623 0.9290750 0.9369249 0.9556861 0.9957732 1.0334323 1.0367238 1.1255888 1.1497713 1.2171842 1.2187388 1.3480873 1.3979011 1.4044435 1.4083417 1.4761962 1.5135721 1.5285185 1.5535293 1.6293843 1.6838536 1.7091705 1.7845357 1.8348501 1.8666557 1.9527459 1.9872966 1.9962113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.1 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.58999999999992 walltime hamilt nach barrier 0.235784053802490 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.02 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 1.00000 703 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6385748 -3.6384684 -3.6351830 -3.6350790 -3.6275656 -3.6268192 -2.1733628 -2.1733058 -2.1730118 -2.1729858 -2.1729004 -2.1728729 -2.1724184 -2.1724085 -2.1717313 -2.1716712 -1.8267029 -0.6283968 -0.6169873 -0.6084259 -0.4416251 -0.3923814 0.0481354 0.0553644 0.0993271 0.1039524 0.1159125 0.1478279 0.1489734 0.2082184 0.2254963 0.2259938 0.2303267 0.2669518 0.4106208 0.4431668 0.4461295 0.5480529 0.6332601 0.7390852 0.7568810 0.8560294 0.8877840 0.9015541 0.9880344 0.9907618 1.0418612 1.0962500 1.0999485 1.1018906 1.1620866 1.1852988 1.2134655 1.2215745 1.2851564 1.2906403 1.4019846 1.4227135 1.6384957 1.6923934 1.7099465 1.7313085 1.8018704 1.8079139 1.8130303 1.8567059 1.8574384 1.8955089 1.9418029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.36999999999989 walltime hamilt nach barrier 0.190794944763184 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 70 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 748.87 Mflops Seclr4(Backtransform (CPU)) : 0.020 419.01 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.71429 1.00000 704 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6393995 -3.6384284 -3.6352136 -3.6342535 -3.6276544 -3.6267343 -2.1733828 -2.1732886 -2.1729939 -2.1729824 -2.1729135 -2.1728632 -2.1723948 -2.1723866 -2.1717311 -2.1716601 -1.8268723 -0.6250232 -0.6183522 -0.6091916 -0.4500030 -0.3928517 0.0501975 0.0573377 0.0955269 0.0983873 0.1243175 0.1383560 0.1578113 0.2110956 0.2334152 0.2334645 0.2432398 0.2772451 0.4046134 0.4202554 0.4512305 0.5436337 0.6506505 0.7374036 0.7690678 0.8357302 0.8842570 0.9098687 0.9873870 1.0019303 1.0298226 1.0494814 1.1017167 1.1102148 1.1641808 1.1929532 1.2160210 1.2483991 1.2688157 1.3000549 1.3973547 1.4331066 1.6299404 1.6459656 1.6858822 1.7121023 1.7790147 1.7796681 1.8049990 1.8338553 1.9207411 1.9315131 1.9575135 1.9894066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.59000000000015 walltime hamilt nach barrier 0.239665031433105 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2833.90 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1889.27 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 768.52 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.76190 1.00000 705 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6400313 -3.6383640 -3.6352709 -3.6336252 -3.6277180 -3.6266730 -2.1734626 -2.1732982 -2.1729940 -2.1729662 -2.1729082 -2.1728583 -2.1724292 -2.1723946 -2.1717254 -2.1716699 -1.8269959 -0.6212359 -0.6194678 -0.6109325 -0.4557605 -0.3937127 0.0502321 0.0570694 0.0905508 0.1004841 0.1302712 0.1333274 0.1651823 0.2159458 0.2393061 0.2396898 0.2583345 0.2859485 0.3847395 0.3999002 0.4556771 0.5285665 0.6784764 0.7568872 0.7962195 0.7976804 0.8927375 0.9140219 0.9736378 0.9873789 1.0146067 1.0173880 1.0904537 1.1142132 1.1198062 1.2127963 1.2175245 1.3172527 1.3199867 1.3325447 1.4073609 1.4488322 1.5705077 1.6182807 1.6183531 1.6953160 1.7060748 1.7507631 1.8068795 1.8307719 1.9329419 1.9446602 1.9581615 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 704 allocate HS 3.8 MB allocate Z 3.8 MB allocate spanel 0.7 MB dimensions 704 128 allocate hpanel 0.7 MB dimensions 704 128 allocate spanelus 0.7 MB dimensions 704 128 allocate slen 0.7 MB dimensions 704 128 allocate x2 0.7 MB dimensions 704 128 allocate legendre 8.9 MB dimensions 704 13 128 allocate al,bl (row) 0.2 MB dimensions 704 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 704 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 704 2 allocate phsc 0.0 MB dimensions 704 cputime hamilt nach barrier 1.63999999999987 walltime hamilt nach barrier 0.240159988403320 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2907.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 2052.43 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 775.36 Mflops Seclr4(Backtransform (CPU)) : 0.020 427.47 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.14286 0.80952 1.00000 706 MATRIX SIZE 704 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6403634 -3.6383314 -3.6353011 -3.6332977 -3.6277513 -3.6266420 -2.1734820 -2.1733001 -2.1729939 -2.1729575 -2.1729262 -2.1728787 -2.1724091 -2.1724023 -2.1717523 -2.1716391 -1.8270612 -0.6200974 -0.6176193 -0.6134189 -0.4586822 -0.3943384 0.0496434 0.0564746 0.0878259 0.1040955 0.1246509 0.1386520 0.1689687 0.2201395 0.2431363 0.2446574 0.2708105 0.2911469 0.3593129 0.3932294 0.4588433 0.5166078 0.7102511 0.7542614 0.7917682 0.8204233 0.8829660 0.9168114 0.9559580 0.9595411 1.0031226 1.0308116 1.0654827 1.1012020 1.1144949 1.2163990 1.2264120 1.3482452 1.3894985 1.3905391 1.4193085 1.4659135 1.5323092 1.5391548 1.5785979 1.6393805 1.6980795 1.7262115 1.8208374 1.8226613 1.9068126 1.9645927 1.9710719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.63000000000011 walltime hamilt nach barrier 0.234009027481079 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2053.18 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 811.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.64 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 1.00000 0.76190 707 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6401958 -3.6401958 -3.6334159 -3.6334159 -3.6279500 -3.6264589 -2.1734347 -2.1733468 -2.1729219 -2.1729219 -2.1728526 -2.1728526 -2.1723728 -2.1723532 -2.1717259 -2.1716699 -1.8277822 -0.6249980 -0.6100012 -0.6100012 -0.4828381 -0.4029494 0.0290643 0.0514483 0.0901463 0.0901463 0.1032838 0.1877247 0.1877247 0.2272459 0.2596597 0.2916627 0.3045369 0.3380187 0.3380187 0.3847764 0.5553071 0.5553071 0.6722802 0.6807740 0.7245155 0.8112092 0.8595171 0.9060430 0.9160942 0.9160942 1.0068638 1.0068638 1.0154509 1.0866767 1.2157379 1.3369628 1.3369628 1.3808058 1.3848244 1.4145497 1.4145497 1.4374054 1.4907221 1.5059189 1.5758299 1.5758299 1.6079414 1.6375482 1.6497520 1.6497520 1.7541265 1.9501530 1.9566016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 688 2 allocate phsc 0.0 MB dimensions 688 cputime hamilt nach barrier 1.59000000000015 walltime hamilt nach barrier 0.232262849807739 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1809.23 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.26 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.95238 0.80952 708 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401600 -3.6401570 -3.6334554 -3.6334526 -3.6279408 -3.6264668 -2.1734293 -2.1733414 -2.1729192 -2.1729137 -2.1728527 -2.1728497 -2.1723669 -2.1723527 -2.1717240 -2.1716678 -1.8277502 -0.6249081 -0.6105800 -0.6099544 -0.4809824 -0.4034223 0.0310734 0.0515573 0.0895982 0.0897867 0.1047672 0.1859200 0.1867605 0.2270085 0.2588989 0.2959524 0.2985591 0.3306810 0.3448700 0.3787167 0.5468747 0.5552674 0.6765447 0.6876591 0.7316460 0.8217909 0.8466467 0.8955977 0.9141475 0.9387258 0.9968999 1.0018471 1.0228711 1.0919910 1.2138453 1.3275887 1.3314306 1.3669539 1.3759971 1.4098651 1.4299754 1.4576308 1.4813601 1.5174446 1.5814908 1.5883275 1.5987329 1.6208675 1.6397464 1.6708834 1.7639089 1.9497945 1.9599763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.58999999999969 walltime hamilt nach barrier 0.234361886978149 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2737.57 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1932.41 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 742.39 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.64 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.90476 0.85714 709 MATRIX SIZE 690 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6400552 -3.6400415 -3.6335744 -3.6335614 -3.6279149 -3.6264906 -2.1734509 -2.1733388 -2.1729254 -2.1729066 -2.1728754 -2.1728467 -2.1723645 -2.1723144 -2.1717101 -2.1716658 -1.8276573 -0.6242888 -0.6122478 -0.6098183 -0.4775687 -0.4026702 0.0348137 0.0527409 0.0883140 0.0892982 0.1086968 0.1804454 0.1838905 0.2261388 0.2566088 0.2868809 0.2985699 0.3118984 0.3588313 0.3769398 0.5274777 0.5554012 0.6816444 0.7101308 0.7411974 0.8107555 0.8511937 0.9028177 0.9050936 0.9668501 0.9843798 0.9987708 1.0374602 1.1044341 1.2071168 1.2995699 1.3074633 1.3342779 1.3541646 1.3900079 1.4492011 1.4580823 1.4962513 1.5390667 1.5799515 1.6021829 1.6274638 1.6408269 1.6462788 1.7140083 1.7911620 1.9539534 1.9597646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 688 2 allocate phsc 0.0 MB dimensions 688 cputime hamilt nach barrier 1.35000000000036 walltime hamilt nach barrier 0.186056852340698 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.26 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.95238 0.85714 710 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402144 -3.6400295 -3.6335820 -3.6334009 -3.6279320 -3.6264747 -2.1734283 -2.1733385 -2.1729169 -2.1729155 -2.1728563 -2.1728478 -2.1723644 -2.1723375 -2.1717152 -2.1716674 -1.8277183 -0.6247824 -0.6106779 -0.6103791 -0.4793399 -0.4036750 0.0329030 0.0516608 0.0875666 0.0913487 0.1059265 0.1840897 0.1857478 0.2268371 0.2581551 0.2929750 0.2997106 0.3305667 0.3438702 0.3739800 0.5431757 0.5508813 0.6846234 0.6903281 0.7392553 0.8321502 0.8357392 0.8799843 0.9309758 0.9446779 0.9904138 0.9998667 1.0255998 1.0967385 1.2129083 1.3009631 1.3444958 1.3609395 1.3733998 1.4117031 1.4167352 1.4675732 1.4969712 1.5149862 1.5782932 1.5872725 1.6010134 1.6151785 1.6655581 1.6661437 1.7729810 1.9503748 1.9638759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 693 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 693 128 allocate hpanel 0.7 MB dimensions 693 128 allocate spanelus 0.7 MB dimensions 693 128 allocate slen 0.7 MB dimensions 693 128 allocate x2 0.7 MB dimensions 693 128 allocate legendre 8.8 MB dimensions 693 13 128 allocate al,bl (row) 0.2 MB dimensions 693 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 693 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 693 2 allocate phsc 0.0 MB dimensions 693 cputime hamilt nach barrier 1.64000000000033 walltime hamilt nach barrier 0.237601995468140 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3697.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1751.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.600 739.58 Mflops Seclr4(Backtransform (CPU)) : 0.020 414.21 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.85714 0.90476 711 MATRIX SIZE 693 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6398789 -3.6398520 -3.6337699 -3.6337425 -3.6278723 -3.6265295 -2.1734607 -2.1733528 -2.1729569 -2.1729101 -2.1728918 -2.1728454 -2.1724254 -2.1723354 -2.1717108 -2.1716604 -1.8275117 -0.6232037 -0.6148208 -0.6096062 -0.4727525 -0.4008191 0.0399738 0.0543480 0.0871081 0.0893646 0.1143117 0.1712223 0.1792433 0.2241674 0.2528190 0.2742500 0.2879664 0.2987876 0.3749883 0.3801064 0.5048957 0.5556043 0.6870816 0.7298960 0.7490541 0.7855722 0.8890392 0.8922127 0.9236695 0.9692125 0.9897422 0.9995777 1.0572038 1.1203280 1.1959597 1.2705003 1.2798545 1.2981706 1.3214265 1.3585387 1.4295601 1.4563280 1.5359260 1.5634373 1.5920227 1.6322403 1.6586561 1.6798156 1.6809996 1.7726040 1.8208337 1.9473190 1.9585621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 695 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 695 128 allocate hpanel 0.7 MB dimensions 695 128 allocate spanelus 0.7 MB dimensions 695 128 allocate slen 0.7 MB dimensions 695 128 allocate x2 0.7 MB dimensions 695 128 allocate legendre 8.8 MB dimensions 695 13 128 allocate al,bl (row) 0.2 MB dimensions 695 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 695 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 695 2 allocate phsc 0.0 MB dimensions 695 cputime hamilt nach barrier 1.63000000000011 walltime hamilt nach barrier 0.239953994750977 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3730.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1865.01 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.620 721.94 Mflops Seclr4(Backtransform (CPU)) : 0.020 416.61 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.90476 0.90476 712 MATRIX SIZE 695 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401956 -3.6398298 -3.6337851 -3.6334260 -3.6279062 -3.6264982 -2.1734610 -2.1733571 -2.1729301 -2.1729107 -2.1728798 -2.1728522 -2.1723996 -2.1723525 -2.1717173 -2.1716507 -1.8276256 -0.6241311 -0.6122286 -0.6103395 -0.4761763 -0.4026736 0.0364522 0.0527279 0.0857239 0.0921833 0.1093411 0.1784431 0.1829254 0.2261304 0.2559114 0.2817166 0.3012811 0.3144944 0.3543469 0.3740859 0.5253668 0.5494792 0.6911960 0.7113272 0.7504649 0.8051415 0.8568878 0.8769884 0.9320492 0.9707128 0.9798765 0.9977097 1.0360252 1.1095272 1.2068459 1.2713895 1.3050470 1.3506627 1.3581819 1.3961667 1.4245284 1.4780452 1.5006797 1.5343511 1.5586794 1.6005354 1.6335367 1.6415173 1.6757384 1.7165282 1.7992415 1.9552836 1.9654723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.55999999999995 walltime hamilt nach barrier 0.236039161682129 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.2 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2761.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 2071.09 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.02 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.80952 0.95238 713 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6396387 -3.6395932 -3.6340336 -3.6339896 -3.6278157 -3.6265831 -2.1734362 -2.1733237 -2.1729842 -2.1729315 -2.1729050 -2.1728458 -2.1723688 -2.1723172 -2.1716946 -2.1716553 -1.8273261 -0.6217711 -0.6180330 -0.6093350 -0.4666410 -0.3982310 0.0460053 0.0551970 0.0873425 0.0903247 0.1212471 0.1581229 0.1730763 0.2207572 0.2476240 0.2617407 0.2666319 0.2944217 0.3876950 0.3919657 0.4837609 0.5555508 0.6891476 0.7179020 0.7544896 0.8003237 0.8790698 0.9302741 0.9516451 0.9576874 1.0039447 1.0053692 1.0796647 1.1379595 1.1782249 1.2430711 1.2569765 1.2637114 1.2823561 1.3279829 1.4072377 1.4511870 1.5734122 1.5895614 1.6228297 1.6770149 1.6773637 1.7302986 1.7324883 1.8294145 1.8404204 1.9455553 1.9597608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.64000000000033 walltime hamilt nach barrier 0.237308979034424 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.85714 0.95238 714 MATRIX SIZE 694 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.6401019 -3.6395630 -3.6340550 -3.6335256 -3.6278645 -3.6265367 -2.1734639 -2.1733644 -2.1729569 -2.1729086 -2.1728948 -2.1728482 -2.1724041 -2.1723312 -2.1717130 -2.1716634 -1.8274802 -0.6230237 -0.6147754 -0.6101225 -0.4715995 -0.4005891 0.0414350 0.0540524 0.0848430 0.0926491 0.1146965 0.1689841 0.1784880 0.2243363 0.2522110 0.2691800 0.2916741 0.2997965 0.3692105 0.3793679 0.5028018 0.5491417 0.6959509 0.7332156 0.7594895 0.7791384 0.8788576 0.8942543 0.9370101 0.9649035 0.9939605 0.9988086 1.0524865 1.1261164 1.1940987 1.2469810 1.2621168 1.3252990 1.3324562 1.3678013 1.4233232 1.4619558 1.5309952 1.5634914 1.5689649 1.6288482 1.6637100 1.6791269 1.7063805 1.7807929 1.8265786 1.9545974 1.9597523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 698 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 698 128 allocate hpanel 0.7 MB dimensions 698 128 allocate spanelus 0.7 MB dimensions 698 128 allocate slen 0.7 MB dimensions 698 128 allocate x2 0.7 MB dimensions 698 128 allocate legendre 8.9 MB dimensions 698 13 128 allocate al,bl (row) 0.2 MB dimensions 698 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 698 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.4 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 698 2 allocate phsc 0.0 MB dimensions 698 cputime hamilt nach barrier 1.26999999999998 walltime hamilt nach barrier 0.165945053100586 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3778.54 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1789.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 781.77 Mflops Seclr4(Backtransform (CPU)) : 0.020 420.21 Mflops TIME HAMILT (CPU) = 1.3, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.90476 0.95238 715 MATRIX SIZE 698 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402685 -3.6395447 -3.6340698 -3.6333609 -3.6278819 -3.6265209 -2.1734872 -2.1733626 -2.1729360 -2.1729146 -2.1728881 -2.1728708 -2.1724045 -2.1723514 -2.1717216 -2.1716492 -1.8275333 -0.6234725 -0.6125409 -0.6114801 -0.4732598 -0.4014494 0.0398734 0.0532693 0.0836812 0.0950462 0.1116629 0.1724457 0.1803005 0.2258106 0.2538265 0.2716055 0.3015047 0.3109993 0.3508099 0.3759290 0.5142990 0.5404812 0.7125909 0.7185448 0.7665241 0.7863807 0.8615845 0.8776842 0.9475025 0.9694186 0.9851286 0.9964623 1.0363142 1.1238800 1.1985032 1.2449766 1.2630193 1.3511415 1.3864854 1.4017870 1.4064432 1.4973231 1.4998630 1.5227991 1.5344644 1.6109845 1.6514507 1.6631305 1.7120318 1.7498208 1.8224127 1.9587270 1.9770679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.2 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.52999999999975 walltime hamilt nach barrier 0.234282016754150 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 71 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 761.78 Mflops Seclr4(Backtransform (CPU)) : 0.020 424.99 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.76190 1.00000 716 MATRIX SIZE 692 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6393358 -3.6392708 -3.6343656 -3.6343000 -3.6277440 -3.6266502 -2.1734344 -2.1732832 -2.1729839 -2.1729362 -2.1729305 -2.1728564 -2.1723647 -2.1723611 -2.1717398 -2.1716463 -1.8271171 -0.6215802 -0.6201441 -0.6090300 -0.4593255 -0.3954740 0.0519642 0.0541949 0.0903466 0.0922892 0.1292409 0.1420412 0.1657317 0.2162360 0.2411140 0.2495732 0.2503090 0.2869117 0.3974789 0.4092256 0.4664003 0.5546901 0.6716764 0.7155467 0.7563855 0.8313260 0.8679976 0.9332741 0.9644080 0.9985958 1.0133256 1.0169173 1.1001789 1.1523147 1.1563619 1.2174121 1.2351995 1.2420779 1.2459217 1.3063517 1.3958621 1.4405855 1.6110070 1.6207370 1.6586052 1.6881782 1.7350929 1.7793261 1.7817642 1.8139006 1.9014539 1.9551716 1.9617030 1.9816370 1.9879348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.57000000000016 walltime hamilt nach barrier 0.236866950988770 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.80952 1.00000 717 MATRIX SIZE 696 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6399358 -3.6392352 -3.6343894 -3.6337003 -3.6278080 -3.6265893 -2.1734605 -2.1733368 -2.1729780 -2.1729226 -2.1729068 -2.1728455 -2.1724295 -2.1723570 -2.1717129 -2.1716801 -1.8272949 -0.6215817 -0.6179673 -0.6098400 -0.4656774 -0.3978241 0.0473255 0.0545050 0.0858653 0.0934913 0.1215067 0.1557550 0.1726433 0.2210106 0.2471207 0.2563626 0.2710888 0.2944635 0.3842977 0.3894300 0.4813899 0.5483877 0.6942826 0.7252793 0.7652123 0.7934677 0.8785524 0.9332158 0.9474765 0.9602727 1.0039883 1.0072450 1.0742795 1.1413989 1.1713422 1.2236950 1.2311089 1.2982931 1.3057327 1.3357021 1.4082888 1.4533035 1.5603463 1.5928184 1.6054172 1.6704365 1.6822993 1.7270859 1.7498242 1.8321585 1.8513912 1.9524486 1.9578015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 692 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 692 128 allocate hpanel 0.7 MB dimensions 692 128 allocate spanelus 0.7 MB dimensions 692 128 allocate slen 0.7 MB dimensions 692 128 allocate x2 0.7 MB dimensions 692 128 allocate legendre 8.8 MB dimensions 692 13 128 allocate al,bl (row) 0.2 MB dimensions 692 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 692 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.7 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 692 2 allocate phsc 0.0 MB dimensions 692 cputime hamilt nach barrier 1.63999999999987 walltime hamilt nach barrier 0.236556053161621 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3681.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1949.26 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 775.14 Mflops Seclr4(Backtransform (CPU)) : 0.020 413.02 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.09524 0.85714 1.00000 718 MATRIX SIZE 692 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402650 -3.6391994 -3.6344180 -3.6333728 -3.6278414 -3.6265575 -2.1734677 -2.1733288 -2.1729201 -2.1729176 -2.1728987 -2.1728685 -2.1723969 -2.1723496 -2.1717133 -2.1716396 -1.8273884 -0.6223847 -0.6147048 -0.6115620 -0.4688833 -0.3992086 0.0448111 0.0535926 0.0833772 0.0970792 0.1161030 0.1625263 0.1763603 0.2244306 0.2503877 0.2606338 0.2938037 0.2987005 0.3585954 0.3821117 0.4942503 0.5358368 0.7167212 0.7456328 0.7625824 0.7813893 0.8662428 0.9071747 0.9513953 0.9537295 0.9958219 1.0081980 1.0436410 1.1365916 1.1777174 1.2269278 1.2282925 1.3405356 1.3697758 1.3928536 1.4145681 1.4727353 1.5255628 1.5294392 1.5539180 1.6288047 1.6725375 1.6910175 1.7460534 1.8123627 1.8401895 1.9575556 1.9735355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 690 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 690 128 allocate hpanel 0.7 MB dimensions 690 128 allocate spanelus 0.7 MB dimensions 690 128 allocate slen 0.7 MB dimensions 690 128 allocate x2 0.7 MB dimensions 690 128 allocate legendre 8.8 MB dimensions 690 13 128 allocate al,bl (row) 0.2 MB dimensions 690 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 690 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 690 2 allocate phsc 0.0 MB dimensions 690 cputime hamilt nach barrier 1.57000000000016 walltime hamilt nach barrier 0.234447002410889 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3650.10 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1825.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 811.13 Mflops Seclr4(Backtransform (CPU)) : 0.020 410.64 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 1.00000 0.85714 719 MATRIX SIZE 690 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6401959 -3.6401959 -3.6334159 -3.6334159 -3.6279499 -3.6264590 -2.1734342 -2.1733482 -2.1729221 -2.1729221 -2.1728525 -2.1728525 -2.1723721 -2.1723541 -2.1717264 -2.1716699 -1.8277821 -0.6252945 -0.6100007 -0.6100007 -0.4811324 -0.4047464 0.0308913 0.0504988 0.0900835 0.0900835 0.1032847 0.1877426 0.1877426 0.2271815 0.2596604 0.3005398 0.3045360 0.3382366 0.3382366 0.3705750 0.5551245 0.5551245 0.6718148 0.6810099 0.7310334 0.8172158 0.8616517 0.8969460 0.9193411 0.9193411 0.9990793 0.9990793 1.0153492 1.0866847 1.2184287 1.3577457 1.3577457 1.3801819 1.3852065 1.4129541 1.4129541 1.4377398 1.4809678 1.5327286 1.5739976 1.5739976 1.6042797 1.6135428 1.6223939 1.6223939 1.7493338 1.9447289 1.9620749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 684 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 684 128 allocate hpanel 0.7 MB dimensions 684 128 allocate spanelus 0.7 MB dimensions 684 128 allocate slen 0.7 MB dimensions 684 128 allocate x2 0.7 MB dimensions 684 128 allocate legendre 8.7 MB dimensions 684 13 128 allocate al,bl (row) 0.2 MB dimensions 684 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 684 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 684 2 allocate phsc 0.0 MB dimensions 684 cputime hamilt nach barrier 1.63999999999987 walltime hamilt nach barrier 0.232165813446045 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3555.71 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1882.43 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 735.66 Mflops Seclr4(Backtransform (CPU)) : 0.020 403.53 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.95238 0.90476 720 MATRIX SIZE 684 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401601 -3.6401570 -3.6334552 -3.6334520 -3.6279394 -3.6264668 -2.1734287 -2.1733387 -2.1729033 -2.1728929 -2.1728511 -2.1728482 -2.1723625 -2.1723529 -2.1717205 -2.1716404 -1.8277501 -0.6251293 -0.6105775 -0.6099539 -0.4796831 -0.4047906 0.0325163 0.0507555 0.0895805 0.0897442 0.1047661 0.1859069 0.1867804 0.2269617 0.2589015 0.2985735 0.3036971 0.3306760 0.3450229 0.3671676 0.5471063 0.5551665 0.6761462 0.6874087 0.7370319 0.8273567 0.8448875 0.8907667 0.9160442 0.9416941 0.9927734 0.9966190 1.0217723 1.0910449 1.2172849 1.3404724 1.3493312 1.3703877 1.3712540 1.4040134 1.4208513 1.4654010 1.4786427 1.5366268 1.5756472 1.5834600 1.5985552 1.6130221 1.6159027 1.6519237 1.7592588 1.9459134 1.9648028 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 688 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 688 128 allocate hpanel 0.7 MB dimensions 688 128 allocate spanelus 0.7 MB dimensions 688 128 allocate slen 0.7 MB dimensions 688 128 allocate x2 0.7 MB dimensions 688 128 allocate legendre 8.7 MB dimensions 688 13 128 allocate al,bl (row) 0.2 MB dimensions 688 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 688 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 688 2 allocate phsc 0.0 MB dimensions 688 cputime hamilt nach barrier 1.44999999999982 walltime hamilt nach barrier 0.205921888351440 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3618.45 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1915.65 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 775.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 408.26 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.90476 0.95238 721 MATRIX SIZE 688 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6400552 -3.6400415 -3.6335744 -3.6335614 -3.6279141 -3.6264906 -2.1734509 -2.1733394 -2.1729151 -2.1728930 -2.1728755 -2.1728467 -2.1723632 -2.1723145 -2.1717072 -2.1716413 -1.8276573 -0.6244270 -0.6122426 -0.6098181 -0.4767498 -0.4035327 0.0357946 0.0521124 0.0883655 0.0892770 0.1086904 0.1803850 0.1838958 0.2261090 0.2566093 0.2868953 0.3039728 0.3115749 0.3589142 0.3694342 0.5280443 0.5554126 0.6813427 0.7094552 0.7455016 0.8084128 0.8536877 0.9003762 0.9053204 0.9708639 0.9825418 0.9962260 1.0371311 1.1019905 1.2117988 1.3108554 1.3201577 1.3297001 1.3475281 1.3816654 1.4442906 1.4573376 1.5043035 1.5509873 1.5670841 1.6006994 1.6332956 1.6333365 1.6369116 1.7057449 1.7870016 1.9519410 1.9627812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 683 allocate HS 3.6 MB allocate Z 3.6 MB allocate spanel 0.7 MB dimensions 683 128 allocate hpanel 0.7 MB dimensions 683 128 allocate spanelus 0.7 MB dimensions 683 128 allocate slen 0.7 MB dimensions 683 128 allocate x2 0.7 MB dimensions 683 128 allocate legendre 8.7 MB dimensions 683 13 128 allocate al,bl (row) 0.2 MB dimensions 683 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 683 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.4 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 683 2 allocate phsc 0.0 MB dimensions 683 cputime hamilt nach barrier 1.57999999999993 walltime hamilt nach barrier 0.232681989669800 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3540.13 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 1874.19 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.610 696.42 Mflops Seclr4(Backtransform (CPU)) : 0.010 804.69 Mflops TIME HAMILT (CPU) = 1.6, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.95238 0.95238 722 MATRIX SIZE 683 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6402143 -3.6400292 -3.6335820 -3.6334007 -3.6279308 -3.6264747 -2.1734238 -2.1733380 -2.1729026 -2.1728922 -2.1728550 -2.1728468 -2.1723600 -2.1723350 -2.1717109 -2.1716320 -1.8277183 -0.6249282 -0.6106747 -0.6103788 -0.4784710 -0.4045899 0.0339092 0.0510675 0.0875814 0.0913162 0.1059251 0.1841041 0.1857184 0.2268104 0.2581554 0.2929944 0.3055143 0.3303842 0.3439598 0.3658357 0.5432483 0.5511641 0.6841258 0.6901227 0.7432296 0.8338070 0.8365220 0.8759760 0.9340550 0.9456424 0.9886173 0.9950620 1.0256715 1.0956475 1.2161761 1.3121394 1.3418428 1.3689804 1.3765649 1.4071355 1.4081400 1.4778766 1.4902407 1.5301416 1.5550932 1.5854624 1.6137118 1.6155629 1.6472567 1.6556898 1.7695840 1.9478386 1.9675534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 696 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 696 128 allocate hpanel 0.7 MB dimensions 696 128 allocate spanelus 0.7 MB dimensions 696 128 allocate slen 0.7 MB dimensions 696 128 allocate x2 0.7 MB dimensions 696 128 allocate legendre 8.8 MB dimensions 696 13 128 allocate al,bl (row) 0.2 MB dimensions 696 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 696 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.6 0.0 Time for overlaps (hamilt, cpu/wall) : 0.2 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 696 2 allocate phsc 0.0 MB dimensions 696 cputime hamilt nach barrier 1.51999999999998 walltime hamilt nach barrier 0.236924886703491 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3746.15 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 1774.49 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.580 775.07 Mflops Seclr4(Backtransform (CPU)) : 0.020 417.81 Mflops TIME HAMILT (CPU) = 1.5, HNS = 0.5, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.85714 1.00000 723 MATRIX SIZE 696 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6398786 -3.6398521 -3.6337701 -3.6337430 -3.6278733 -3.6265295 -2.1734612 -2.1733522 -2.1729497 -2.1729312 -2.1728964 -2.1728496 -2.1724275 -2.1723391 -2.1717113 -2.1716710 -1.8275117 -0.6232642 -0.6148165 -0.6096062 -0.4723937 -0.4011964 0.0404669 0.0539587 0.0871870 0.0893571 0.1143053 0.1711542 0.1792347 0.2241478 0.2528184 0.2742537 0.2881047 0.3007628 0.3750157 0.3769132 0.5053255 0.5556749 0.6867823 0.7295206 0.7515625 0.7831794 0.8902966 0.8918088 0.9230524 0.9684996 0.9923701 0.9989012 1.0575869 1.1182998 1.2000555 1.2844517 1.2860530 1.2861589 1.3164958 1.3527405 1.4280967 1.4547401 1.5396310 1.5655065 1.5911759 1.6291309 1.6598540 1.6766930 1.6807334 1.7715041 1.8180262 1.9482810 1.9584949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 694 allocate HS 3.7 MB allocate Z 3.7 MB allocate spanel 0.7 MB dimensions 694 128 allocate hpanel 0.7 MB dimensions 694 128 allocate spanelus 0.7 MB dimensions 694 128 allocate slen 0.7 MB dimensions 694 128 allocate x2 0.7 MB dimensions 694 128 allocate legendre 8.8 MB dimensions 694 13 128 allocate al,bl (row) 0.2 MB dimensions 694 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 694 2 Time for al,bl (hamilt, cpu/wall) : 0.1 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 694 2 allocate phsc 0.0 MB dimensions 694 cputime hamilt nach barrier 1.36000000000013 walltime hamilt nach barrier 0.227371931076050 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3713.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 1856.97 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.590 755.38 Mflops Seclr4(Backtransform (CPU)) : 0.020 415.41 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.04762 0.90476 1.00000 724 MATRIX SIZE 694 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.6401959 -3.6398298 -3.6337852 -3.6334257 -3.6279059 -3.6264982 -2.1734610 -2.1733569 -2.1729361 -2.1728956 -2.1728809 -2.1728500 -2.1723980 -2.1723523 -2.1717179 -2.1716472 -1.8276256 -0.6241991 -0.6122259 -0.6103390 -0.4757707 -0.4031010 0.0369637 0.0523775 0.0857612 0.0921713 0.1093401 0.1784370 0.1828952 0.2261160 0.2559123 0.2817287 0.3041667 0.3142265 0.3543518 0.3702839 0.5255833 0.5496793 0.6909575 0.7109785 0.7529997 0.8031258 0.8596509 0.8745715 0.9328027 0.9728735 0.9791416 0.9951361 1.0363455 1.1084048 1.2097286 1.2791692 1.2999437 1.3526674 1.3577945 1.3943683 1.4230300 1.4766400 1.5075462 1.5376825 1.5454774 1.6013823 1.6386073 1.6422935 1.6682857 1.7127888 1.7975468 1.9541727 1.9671140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 678 allocate HS 3.5 MB allocate Z 3.5 MB allocate spanel 0.7 MB dimensions 678 128 allocate hpanel 0.7 MB dimensions 678 128 allocate spanelus 0.7 MB dimensions 678 128 allocate slen 0.7 MB dimensions 678 128 allocate x2 0.7 MB dimensions 678 128 allocate legendre 8.6 MB dimensions 678 13 128 allocate al,bl (row) 0.2 MB dimensions 678 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 678 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.1 0.0 Time for us (hamilt, cpu/wall) : 0.5 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 678 2 allocate phsc 0.0 MB dimensions 678 cputime hamilt nach barrier 1.35000000000036 walltime hamilt nach barrier 0.220853090286255 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 2597.21 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1947.91 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 784.06 Mflops Seclr4(Backtransform (CPU)) : 0.010 792.95 Mflops TIME HAMILT (CPU) = 1.4, HNS = 0.4, HORB = 0.0, DIAG = 0.7 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 1.00000 0.95238 725 MATRIX SIZE 678 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.6401957 -3.6401957 -3.6334146 -3.6334146 -3.6279471 -3.6264587 -2.1734332 -2.1733373 -2.1728735 -2.1728735 -2.1728441 -2.1728441 -2.1723569 -2.1723497 -2.1717217 -2.1716297 -1.8277820 -0.6254480 -0.6100001 -0.6100001 -0.4802115 -0.4057149 0.0319140 0.0499446 0.0900514 0.0900514 0.1032970 0.1877692 0.1877692 0.2271481 0.2596675 0.3045356 0.3068669 0.3383613 0.3383613 0.3615547 0.5550289 0.5550289 0.6714800 0.6811322 0.7346878 0.8209336 0.8623065 0.8916488 0.9212691 0.9212691 0.9949036 0.9949036 1.0153033 1.0871725 1.2202518 1.3732417 1.3732417 1.3777016 1.3854104 1.4071697 1.4071697 1.4379325 1.4777450 1.5590060 1.5822260 1.5822260 1.5886971 1.5994721 1.5994721 1.6024933 1.7462822 1.9420015 1.9659546 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 682 allocate HS 3.5 MB allocate Z 3.5 MB allocate spanel 0.7 MB dimensions 682 128 allocate hpanel 0.7 MB dimensions 682 128 allocate spanelus 0.7 MB dimensions 682 128 allocate slen 0.7 MB dimensions 682 128 allocate x2 0.7 MB dimensions 682 128 allocate legendre 8.7 MB dimensions 682 13 128 allocate al,bl (row) 0.2 MB dimensions 682 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 682 2 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.1 0.0 Time for phase (hamilt, cpu/wall) : 0.2 0.0 Time for us (hamilt, cpu/wall) : 0.3 0.0 Time for overlaps (hamilt, cpu/wall) : 0.3 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 62 allocate YL 0.3 MB dimensions 15 682 2 allocate phsc 0.0 MB dimensions 682 cputime hamilt nach barrier 1.13999999999987 walltime hamilt nach barrier 0.151638984680176 Time for alm (hns) : 0.0 Time for vector (hns) : 0.2 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 3524.61 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 1982.59 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.560 755.27 Mflops Seclr4(Backtransform (CPU)) : 0.020 401.17 Mflops TIME HAMILT (CPU) = 1.1, HNS = 0.4, HORB = 0.0, DIAG = 0.8 TIME HAMILT (WALL) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.95238 1.00000 726 MATRIX SIZE 682 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.6401602 -3.6401569 -3.6334552 -3.6334518 -3.6279390 -3.6264669 -2.1734285 -2.1733398 -2.1728988 -2.1728750 -2.1728499 -2.1728489 -2.1723589 -2.1723544 -2.1717205 -2.1716286 -1.8277501 -0.6252050 -0.6105768 -0.6099536 -0.4792272 -0.4052703 0.0330379 0.0504545 0.0895747 0.0897293 0.1047666 0.1859041 0.1867889 0.2269459 0.2589014 0.2985789 0.3070803 0.3306221 0.3450765 0.3625545 0.5471842 0.5551316 0.6759851 0.6873238 0.7389876 0.8297167 0.8438691 0.8887615 0.9167464 0.9430470 0.9912666 0.9946227 1.0214692 1.0908962 1.2186575 1.3449174 1.3579339 1.3685420 1.3729239 1.3995495 1.4162325 1.4682224 1.4785175 1.5544211 1.5576455 1.5900137 1.6018622 1.6049092 1.6090680 1.6429284 1.7574338 1.9445895 1.9667886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 726 ===> TOTAL CPU TIME: 2.4 (INIT = 0.1 + K-POINTS = 2.4) Maximum WALL clock time: 299.835142850876 Maximum CPU time: 2113.20000000000