FeTe 0 P 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 2 0.13846 0.00000 0.00000 0.00000 0.13846 0.00000 0.00000 0.00000 0.08420 7.22235 0.00000 0.00000 0.00000 7.22235 0.00000 0.00000 0.00000 11.87712 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5225 E(BOTTOM)= -3.545 E(TOP)= -3.500 LOCAL ORBITAL :E2_0001: E( 2)= 0.2800 E(BOTTOM)= 0.070 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.420611E+00 0.164199E+00 0.136968E+00 0.326934E+00 0.302747E-01 3 3 3 1 0.518648E+00 0.527429E-01 -0.100609E+00 -0.318737E+00 0.178726E-01 2 2 2 2 0.145453E+00 -0.117715E+00 -0.682130E+00 -0.548140E+00 0.111590E+01 0 0 0 3 0.699037E+00 0.663534E+00 -0.613309E-01 -0.287103E+00 0.536588E-02 0 0 0 4 0.802381E+00 0.113822E+01 -0.417392E-01 -0.258613E+00 0.197909E-02 0 0 0 5 0.886039E+00 0.164408E+01 -0.317586E-01 -0.239501E+00 0.979177E-03 0 0 0 6 0.959785E+00 0.218764E+01 -0.254553E-01 -0.224713E+00 0.553844E-03 0 0 0 7 0.102700E+01 0.276887E+01 -0.210800E-01 -0.212610E+00 0.340478E-03 0 0 0 8 0.108940E+01 0.338650E+01 -0.178660E-01 -0.202387E+00 0.222035E-03 0 0 0 9 0.114798E+01 0.403903E+01 -0.154108E-01 -0.193569E+00 0.151439E-03 0 0 0 10 0.120344E+01 0.472497E+01 -0.134798E-01 -0.185844E+00 0.107037E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.295804E-01 0.618910E-01 0.549781E-01 -0.399989E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.88199 2.70848 0.00000 LO COEFFICIENT: l,A,B,C 1 0.82340 4.24468 0.00000 LO COEFFICIENT: l,A,B,C 1 0.05676 0.00000 0.99527 LO COEFFICIENT: l,A,B,C 2 0.97556 0.20802 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)= -2.2750 E(BOTTOM)= -2.380 E(TOP)= -2.170 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.280 E(TOP)= -200.000 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 0.456221E+00 -0.160489E+00 -0.147419E+00 -0.366121E+00 0.266223E-01 4 4 4 1 -0.473501E+00 0.229873E+00 0.127993E+00 0.340614E+00 0.195733E-01 3 3 3 2 -0.836660E-01 0.125328E+00 0.800662E+00 0.108039E+01 0.898499E+00 1 1 1 3 0.690279E+00 0.525241E+00 -0.101925E+00 -0.353819E+00 0.173995E-01 0 0 0 4 0.877813E+00 0.123694E+01 -0.457685E-01 -0.281727E+00 0.201174E-02 0 0 0 5 0.987330E+00 0.190166E+01 -0.327789E-01 -0.256266E+00 0.844618E-03 0 0 0 6 0.107824E+01 0.259900E+01 -0.255966E-01 -0.238541E+00 0.445534E-03 0 0 0 7 0.115891E+01 0.333689E+01 -0.208955E-01 -0.224690E+00 0.263619E-03 0 0 0 8 0.123270E+01 0.411651E+01 -0.175532E-01 -0.213288E+00 0.167889E-03 0 0 0 9 0.130135E+01 0.493729E+01 -0.150518E-01 -0.203609E+00 0.112713E-03 0 0 0 10 0.136594E+01 0.579809E+01 -0.131113E-01 -0.195220E+00 0.787864E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.263584E+00 -0.558357E+00 0.977189E+00 0.346218E-01 0 4 0 2 0.647872E+00 0.370074E+00 0.228245E+00 0.910719E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.89265 2.76252 0.00000 LO COEFFICIENT: l,A,B,C 0 1.27714 0.00000 -2.21052 LO COEFFICIENT: l,A,B,C 1 0.88810 3.28547 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99513 0.10399 0.00000 LO COEFFICIENT: l,A,B,C 2 0.96420 0.00000 0.12452 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 CPTIME ATPAR = 0.1 R-MT= 2.5000000 2.2900000 FRACTIONAL VOLUME WITHIN MT= 0.1056430 0.0811946 ONE/UNIT CELL VOLUME= 0.161410611E-02 LATTICE CONSTANTS ARE: 7.22235 7.22235 11.87712 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.00688 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= -0.05071 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= -0.05071 K= -1 0 0 IND= 4 1. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 3. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 4. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 -1 IND= 8 1. WAVE= 1 0 1 TAUP= 1.00000 WARPING= 0.04070 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.04070 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.04070 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.04070 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.04070 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.04070 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.04070 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.04070 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.00934 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.00934 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00505 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00505 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= 0.00505 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= 0.00505 K= -1 -1 -1 IND= 8 1. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00228 2. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00228 3. WAVE= 1 -1 -1 TAUP= -1.00000 WARPING= 0.00228 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00228 5. WAVE= 1 -1 1 TAUP= -1.00000 WARPING= 0.00228 6. WAVE= -1 1 1 TAUP= -1.00000 WARPING= 0.00228 7. WAVE= -1 1 -1 TAUP= -1.00000 WARPING= 0.00228 8. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00228 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= -0.00939 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= -0.00939 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= -0.00939 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= -0.00939 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= 0.00939 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= 0.00939 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= 0.00939 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= 0.00939 K= 0 0 -3 IND= 2 Matrix size 491 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 491 128 allocate hpanel 0.5 MB dimensions 491 128 allocate spanelus 0.5 MB dimensions 491 128 allocate slen 0.5 MB dimensions 491 128 allocate x2 0.5 MB dimensions 491 128 allocate legendre 6.2 MB dimensions 491 13 128 allocate al,bl (row) 0.2 MB dimensions 491 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 491 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 1.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.390 101.172 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.150 789.138 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.520 303.515 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 1.1, HORB = 0.0, DIAG = 1.1 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 491 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5271192 -3.5271192 -3.5198849 -3.5198849 -3.5185962 -3.5169942 -2.2578081 -2.2577830 -2.2565742 -2.2564851 -2.2563329 -2.2563329 -2.2560889 -2.2560889 -2.2549877 -2.2549457 -0.4891739 -0.3861792 0.0060738 0.1529613 0.1883442 0.1883442 0.2059989 0.2769394 0.2769394 0.2865648 0.3181574 0.3725652 0.3902188 0.3902188 0.4162781 0.4577320 0.5916914 0.5916914 0.6902167 0.7936340 0.7969441 0.8609411 0.8609411 0.8679616 1.1335802 1.1476511 1.1560532 1.3370969 1.3370969 1.3714743 1.4052923 1.4335318 1.4335318 1.4612150 1.5465536 1.5465536 1.6407430 1.6982367 1.7050122 1.7050122 1.7077886 1.7301552 1.7628272 1.8655941 1.9274595 1.9274595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 491 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 491 128 allocate hpanel 0.5 MB dimensions 491 128 allocate spanelus 0.5 MB dimensions 491 128 allocate slen 0.5 MB dimensions 491 128 allocate x2 0.5 MB dimensions 491 128 allocate legendre 6.2 MB dimensions 491 13 128 allocate al,bl (row) 0.2 MB dimensions 491 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 491 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3945.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1479.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 607.030 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.06667 2 MATRIX SIZE 491 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5271191 -3.5271191 -3.5198849 -3.5198849 -3.5185961 -3.5169942 -2.2578095 -2.2577805 -2.2565825 -2.2564725 -2.2563283 -2.2563283 -2.2560889 -2.2560889 -2.2549856 -2.2549431 -0.4883464 -0.3877384 0.0084411 0.1520813 0.1878837 0.1878837 0.2059995 0.2776910 0.2776910 0.2873449 0.3182318 0.3725652 0.3909266 0.3909266 0.4162790 0.4529911 0.5885640 0.5885640 0.6958794 0.7941542 0.7964377 0.8652179 0.8652179 0.8670403 1.0919923 1.1602592 1.1929016 1.3356947 1.3356947 1.3628524 1.4042910 1.4217508 1.4217508 1.4624322 1.5628553 1.5628553 1.6404408 1.6879613 1.6937517 1.6937517 1.7140378 1.7307156 1.7572912 1.8795519 1.9415809 1.9415809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 491 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 491 128 allocate hpanel 0.5 MB dimensions 491 128 allocate spanelus 0.5 MB dimensions 491 128 allocate slen 0.5 MB dimensions 491 128 allocate x2 0.5 MB dimensions 491 128 allocate legendre 6.2 MB dimensions 491 13 128 allocate al,bl (row) 0.2 MB dimensions 491 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 491 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3945.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1479.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 509.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.13333 3 MATRIX SIZE 491 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5271212 -3.5271212 -3.5198833 -3.5198833 -3.5185941 -3.5169964 -2.2578065 -2.2577605 -2.2567190 -2.2565640 -2.2564386 -2.2564386 -2.2560571 -2.2560571 -2.2549848 -2.2549306 -0.4858815 -0.3922409 0.0153122 0.1493985 0.1865985 0.1865985 0.2060267 0.2797753 0.2797753 0.2897149 0.3184437 0.3725744 0.3930624 0.3930624 0.4162270 0.4401876 0.5799110 0.5799110 0.7113375 0.7949680 0.7956994 0.8645903 0.8772417 0.8772417 1.0483959 1.1724505 1.2471671 1.3284139 1.3284139 1.3399725 1.4016675 1.4022267 1.4022267 1.4655551 1.5989573 1.5989573 1.6401224 1.6606496 1.6664122 1.6664122 1.7195996 1.7319259 1.7581764 1.9133017 1.9773983 1.9773983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 487 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 487 128 allocate hpanel 0.5 MB dimensions 487 128 allocate spanelus 0.5 MB dimensions 487 128 allocate slen 0.5 MB dimensions 487 128 allocate x2 0.5 MB dimensions 487 128 allocate legendre 6.2 MB dimensions 487 13 128 allocate al,bl (row) 0.2 MB dimensions 487 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 487 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3850.043 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1155.013 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 550.006 Mflops Seclr4(Backtransform (CPU)) : 0.010 355.753 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.20000 4 MATRIX SIZE 487 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5271211 -3.5271211 -3.5198831 -3.5198831 -3.5185909 -3.5169962 -2.2578115 -2.2577564 -2.2567145 -2.2565845 -2.2564033 -2.2564033 -2.2560279 -2.2560279 -2.2549807 -2.2547796 -0.4818339 -0.3992093 0.0260467 0.1448054 0.1848326 0.1848326 0.2060267 0.2827208 0.2827208 0.2937814 0.3187548 0.3725721 0.3965280 0.3965280 0.4162228 0.4223323 0.5675590 0.5675590 0.7332108 0.7927218 0.7982461 0.8613579 0.8950118 0.8950118 1.0095011 1.1912884 1.2990927 1.3093945 1.3093945 1.3130825 1.3935238 1.3935238 1.3982222 1.4699141 1.6231506 1.6312185 1.6312185 1.6396176 1.6437436 1.6437436 1.7111309 1.7342925 1.7819429 1.9569595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 487 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 487 128 allocate hpanel 0.5 MB dimensions 487 128 allocate spanelus 0.5 MB dimensions 487 128 allocate slen 0.5 MB dimensions 487 128 allocate x2 0.5 MB dimensions 487 128 allocate legendre 6.2 MB dimensions 487 13 128 allocate al,bl (row) 0.2 MB dimensions 487 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 487 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1925.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1443.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 513.339 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.26667 5 MATRIX SIZE 487 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5271211 -3.5271211 -3.5198831 -3.5198831 -3.5185907 -3.5169959 -2.2578190 -2.2577468 -2.2567096 -2.2566035 -2.2563711 -2.2563711 -2.2560498 -2.2560498 -2.2549741 -2.2547759 -0.4763063 -0.4079806 0.0397045 0.1381575 0.1829256 0.1829256 0.2060272 0.2859236 0.2859236 0.2996519 0.3191143 0.3725706 0.4011307 0.4011307 0.4022346 0.4162198 0.5536089 0.5536089 0.7579433 0.7900297 0.8016516 0.8581291 0.9159792 0.9159792 0.9759113 1.2149645 1.2738133 1.2816647 1.2816647 1.3610163 1.3947199 1.3973076 1.3973076 1.4744493 1.5817291 1.5970649 1.5970649 1.6365541 1.6891335 1.6891335 1.7048706 1.7371336 1.8123920 1.9910373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2021.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1516.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 539.055 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.537 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.33333 6 MATRIX SIZE 495 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5271212 -3.5271212 -3.5198844 -3.5198844 -3.5185952 -3.5169956 -2.2578299 -2.2577368 -2.2567051 -2.2566470 -2.2563947 -2.2563947 -2.2561682 -2.2561682 -2.2550340 -2.2547878 -0.4694810 -0.4178067 0.0551769 0.1293592 0.1812052 0.1812052 0.2060172 0.2888057 0.2888057 0.3075146 0.3194577 0.3725668 0.3819140 0.4063466 0.4063466 0.4162180 0.5401385 0.5401385 0.7821847 0.7873590 0.8055795 0.8554472 0.9372583 0.9372583 0.9482496 1.2409256 1.2428398 1.2532499 1.2532499 1.3916921 1.4079318 1.4079318 1.4142076 1.4784049 1.5412241 1.5642100 1.5642100 1.6284821 1.7097655 1.7355079 1.7355079 1.7399058 1.8400707 1.9494203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 488 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 488 128 allocate hpanel 0.5 MB dimensions 488 128 allocate spanelus 0.5 MB dimensions 488 128 allocate slen 0.5 MB dimensions 488 128 allocate x2 0.5 MB dimensions 488 128 allocate legendre 6.2 MB dimensions 488 13 128 allocate al,bl (row) 0.2 MB dimensions 488 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 488 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1162.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 553.401 Mflops Seclr4(Backtransform (CPU)) : 0.020 184.562 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.40000 7 MATRIX SIZE 488 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5271179 -3.5271179 -3.5198842 -3.5198842 -3.5185968 -3.5169876 -2.2578207 -2.2576969 -2.2567009 -2.2566588 -2.2562454 -2.2562454 -2.2561321 -2.2561321 -2.2548080 -2.2547438 -0.4617432 -0.4278234 0.0712058 0.1185372 0.1799470 0.1799470 0.2060167 0.2909737 0.2909737 0.3175598 0.3197959 0.3627292 0.3725667 0.4112261 0.4112261 0.4162175 0.5292507 0.5292507 0.7852184 0.8023261 0.8093892 0.8536205 0.9275873 0.9553699 0.9553699 1.2186164 1.2299206 1.2299206 1.2652396 1.3895161 1.4213710 1.4213710 1.4595550 1.4813364 1.5070906 1.5363388 1.5363388 1.6166574 1.7283415 1.7423603 1.7793582 1.7793582 1.8486268 1.8997936 1.9703907 1.9703907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1984.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1488.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 529.313 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.00000 0.46667 8 MATRIX SIZE 492 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5271180 -3.5271180 -3.5198862 -3.5198862 -3.5185970 -3.5169879 -2.2578449 -2.2578073 -2.2566989 -2.2566619 -2.2562155 -2.2562155 -2.2561608 -2.2561608 -2.2548431 -2.2547680 -0.4545281 -0.4362649 0.0856109 0.1069721 0.1792661 0.1792661 0.2060165 0.2921227 0.2921227 0.3199413 0.3297730 0.3456956 0.3725202 0.4142935 0.4142935 0.4162182 0.5230177 0.5230177 0.7840252 0.8112017 0.8149464 0.8526871 0.9159308 0.9661310 0.9661310 1.2051865 1.2164599 1.2164599 1.2811688 1.3883820 1.4321605 1.4321605 1.4828847 1.4860208 1.4878814 1.5183103 1.5183103 1.6066491 1.7437735 1.7600790 1.8095893 1.8114849 1.8114849 1.8951118 1.9403101 1.9403101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1323.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1701.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 481.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.600 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04000 0.00000 9 MATRIX SIZE 492 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5270931 -3.5270899 -3.5199148 -3.5199113 -3.5185889 -3.5170017 -2.2578238 -2.2577547 -2.2566039 -2.2565658 -2.2563980 -2.2563809 -2.2560829 -2.2560807 -2.2549746 -2.2549539 -0.4883416 -0.3858874 0.0072176 0.1534614 0.1870906 0.1884037 0.2068180 0.2729650 0.2765167 0.2867938 0.3190292 0.3720162 0.3837999 0.3882936 0.4181038 0.4616333 0.5810259 0.5915004 0.6983118 0.7939229 0.8025357 0.8576739 0.8627469 0.8737217 1.1347019 1.1501430 1.1633945 1.3159538 1.3289446 1.3642814 1.4076912 1.4250203 1.4256721 1.4855109 1.5436577 1.5511614 1.6506756 1.6800484 1.6969431 1.7097042 1.7196360 1.7314135 1.7850004 1.8517010 1.9344852 1.9510935 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3969.850 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1488.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 496.231 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.600 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04000 0.06667 10 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270930 -3.5270902 -3.5199153 -3.5199111 -3.5185888 -3.5170017 -2.2578215 -2.2577581 -2.2566519 -2.2565488 -2.2563948 -2.2563563 -2.2560880 -2.2560701 -2.2549741 -2.2549497 -0.4875168 -0.3874343 0.0095569 0.1525612 0.1866310 0.1879491 0.2068065 0.2736952 0.2772592 0.2876535 0.3191004 0.3720153 0.3843302 0.3889127 0.4182049 0.4568571 0.5789354 0.5884151 0.7030000 0.7943892 0.8022946 0.8617292 0.8669582 0.8728527 1.0944623 1.1660349 1.1953747 1.3156755 1.3260647 1.3560223 1.3934337 1.4196472 1.4331413 1.4780939 1.5601825 1.5618528 1.6459785 1.6707421 1.6922743 1.6974850 1.7286702 1.7342394 1.7766624 1.8647248 1.9476161 1.9634874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 489 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 489 128 allocate hpanel 0.5 MB dimensions 489 128 allocate spanelus 0.5 MB dimensions 489 128 allocate slen 0.5 MB dimensions 489 128 allocate x2 0.5 MB dimensions 489 128 allocate legendre 6.2 MB dimensions 489 13 128 allocate al,bl (row) 0.2 MB dimensions 489 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 489 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3897.672 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1169.302 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 502.925 Mflops Seclr4(Backtransform (CPU)) : 0.020 185.319 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04000 0.13333 11 MATRIX SIZE 489 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270930 -3.5270902 -3.5199138 -3.5199106 -3.5185880 -3.5170014 -2.2577951 -2.2577594 -2.2566348 -2.2565683 -2.2563779 -2.2563326 -2.2560774 -2.2560575 -2.2549709 -2.2549347 -0.4850598 -0.3919021 0.0163475 0.1498229 0.1853668 0.1867163 0.2067943 0.2757107 0.2793073 0.2902514 0.3192997 0.3720275 0.3858633 0.3907152 0.4185411 0.4442230 0.5723590 0.5798891 0.7165091 0.7954578 0.8018582 0.8689733 0.8745961 0.8788060 1.0514816 1.1775584 1.2488242 1.3108003 1.3126031 1.3433659 1.3718706 1.4044647 1.4384254 1.4711394 1.5896253 1.5940599 1.6252413 1.6600662 1.6709528 1.6761413 1.7385089 1.7412855 1.7691732 1.8972544 1.9806744 1.9959485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 485 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 485 128 allocate hpanel 0.5 MB dimensions 485 128 allocate spanelus 0.5 MB dimensions 485 128 allocate slen 0.5 MB dimensions 485 128 allocate x2 0.5 MB dimensions 485 128 allocate legendre 6.2 MB dimensions 485 13 128 allocate al,bl (row) 0.2 MB dimensions 485 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 485 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1267.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1629.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 475.351 Mflops Seclr4(Backtransform (CPU)) : 0.010 352.837 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04000 0.20000 12 MATRIX SIZE 485 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270930 -3.5270906 -3.5199131 -3.5199102 -3.5185843 -3.5170017 -2.2577849 -2.2577627 -2.2566587 -2.2565824 -2.2563712 -2.2563607 -2.2560292 -2.2560247 -2.2549691 -2.2547798 -0.4810256 -0.3988207 0.0269576 0.1451448 0.1836165 0.1849809 0.2067745 0.2785667 0.2822090 0.2946182 0.3195996 0.3720258 0.3878937 0.3935504 0.4191905 0.4274602 0.5616959 0.5676697 0.7368432 0.7958634 0.8024557 0.8661233 0.8906761 0.8963301 1.0133242 1.1947845 1.2827214 1.2994612 1.3014233 1.3320619 1.3587299 1.3929751 1.4352550 1.4737119 1.5931491 1.6207381 1.6264510 1.6441027 1.6462006 1.6670739 1.7282848 1.7434352 1.7938568 1.9407744 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 488 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 488 128 allocate hpanel 0.5 MB dimensions 488 128 allocate spanelus 0.5 MB dimensions 488 128 allocate slen 0.5 MB dimensions 488 128 allocate x2 0.5 MB dimensions 488 128 allocate legendre 6.2 MB dimensions 488 13 128 allocate al,bl (row) 0.2 MB dimensions 488 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 488 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3873.809 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1291.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 619.809 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04000 0.26667 13 MATRIX SIZE 488 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270938 -3.5270910 -3.5199132 -3.5199102 -3.5185846 -3.5170021 -2.2577803 -2.2577711 -2.2567088 -2.2566026 -2.2563951 -2.2563686 -2.2560780 -2.2560481 -2.2549818 -2.2547785 -0.4755169 -0.4075343 0.0404602 0.1384048 0.1817414 0.1831071 0.2067521 0.2817151 0.2853630 0.3007134 0.3199491 0.3720207 0.3878547 0.3970484 0.4118271 0.4203221 0.5487206 0.5538344 0.7609230 0.7946593 0.8051010 0.8626251 0.9091746 0.9170207 0.9811174 1.2140213 1.2552595 1.2749984 1.2998593 1.3585377 1.3620737 1.3969843 1.4292153 1.4806128 1.5585963 1.5983404 1.6034737 1.6612765 1.6757459 1.6768067 1.7168509 1.7502820 1.8251417 1.9799159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1984.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1701.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 481.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.148 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04000 0.33333 14 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270923 -3.5270910 -3.5199141 -3.5199109 -3.5185874 -3.5170008 -2.2577825 -2.2577610 -2.2567042 -2.2566338 -2.2563880 -2.2563448 -2.2561420 -2.2561415 -2.2550240 -2.2547800 -0.4687152 -0.4173018 0.0557640 0.1295394 0.1800796 0.1814157 0.2067298 0.2846519 0.2882109 0.3085523 0.3203287 0.3720135 0.3781460 0.4005374 0.4064756 0.4221104 0.5357224 0.5404392 0.7853315 0.7927950 0.8088860 0.8596693 0.9238926 0.9380275 0.9579412 1.2173953 1.2473036 1.2481983 1.2736978 1.3645370 1.3972765 1.4237044 1.4246876 1.4883353 1.5260639 1.5640513 1.5742417 1.6494498 1.7106989 1.7146554 1.7247009 1.7622712 1.8506743 1.9479676 1.9880587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 490 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 490 128 allocate hpanel 0.5 MB dimensions 490 128 allocate spanelus 0.5 MB dimensions 490 128 allocate slen 0.5 MB dimensions 490 128 allocate x2 0.5 MB dimensions 490 128 allocate legendre 6.2 MB dimensions 490 13 128 allocate al,bl (row) 0.2 MB dimensions 490 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 490 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3921.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1470.612 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 490.204 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.155 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04000 0.40000 15 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270921 -3.5270879 -3.5199149 -3.5199113 -3.5185905 -3.5169947 -2.2577849 -2.2577345 -2.2567002 -2.2566578 -2.2562988 -2.2562421 -2.2561853 -2.2561316 -2.2548155 -2.2547794 -0.4610045 -0.4272664 0.0716257 0.1186923 0.1788477 0.1801766 0.2067136 0.2869198 0.2903384 0.3177349 0.3212176 0.3620257 0.3720168 0.4032241 0.4085517 0.4243636 0.5250131 0.5295748 0.7911179 0.8062343 0.8126688 0.8576635 0.9221555 0.9540898 0.9558990 1.2055785 1.2258013 1.2358152 1.2752183 1.3717251 1.4163203 1.4196178 1.4602165 1.4963413 1.5016587 1.5373982 1.5495686 1.6307786 1.7305514 1.7369465 1.7644175 1.7841848 1.8561355 1.8920781 1.9644910 1.9848479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 486 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 486 128 allocate hpanel 0.5 MB dimensions 486 128 allocate spanelus 0.5 MB dimensions 486 128 allocate slen 0.5 MB dimensions 486 128 allocate x2 0.5 MB dimensions 486 128 allocate legendre 6.2 MB dimensions 486 13 128 allocate al,bl (row) 0.2 MB dimensions 486 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 486 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1275.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1913.188 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 478.297 Mflops Seclr4(Backtransform (CPU)) : 0.020 183.052 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.04000 0.46667 16 MATRIX SIZE 486 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270901 -3.5270874 -3.5199147 -3.5199133 -3.5185904 -3.5169935 -2.2578010 -2.2577691 -2.2566971 -2.2566527 -2.2561793 -2.2561699 -2.2561498 -2.2561421 -2.2547811 -2.2547357 -0.4538090 -0.4356740 0.0858916 0.1071694 0.1782123 0.1795126 0.2067079 0.2881582 0.2914717 0.3203216 0.3301144 0.3466732 0.3719918 0.4046135 0.4108016 0.4261005 0.5188644 0.5233395 0.7901571 0.8149653 0.8190829 0.8567080 0.9137085 0.9590254 0.9665224 1.2033761 1.2128022 1.2155169 1.2878099 1.3766045 1.4172803 1.4317582 1.4647328 1.4915072 1.5039374 1.5327279 1.5351569 1.6137542 1.7376837 1.7679427 1.7970280 1.8050477 1.8228831 1.8651045 1.9446987 1.9731356 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.325 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08000 0.00000 17 MATRIX SIZE 496 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5270124 -3.5270023 -3.5200039 -3.5199924 -3.5185697 -3.5170217 -2.2578057 -2.2577377 -2.2566584 -2.2566558 -2.2564569 -2.2564433 -2.2561164 -2.2561081 -2.2549648 -2.2549425 -0.4858606 -0.3850430 0.0106392 0.1549128 0.1834002 0.1886559 0.2091414 0.2616661 0.2752379 0.2874634 0.3207515 0.3698971 0.3704076 0.3834378 0.4227235 0.4686808 0.5569331 0.5909033 0.7152378 0.7923190 0.8178192 0.8535669 0.8681161 0.8900054 1.1383290 1.1538733 1.1862474 1.2791517 1.3075544 1.3454241 1.3715119 1.4061150 1.4508853 1.5171641 1.5434176 1.5631167 1.6419158 1.6666484 1.6999065 1.7237601 1.7347232 1.7427338 1.8237341 1.8397670 1.9541956 1.9948697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1984.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1701.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 481.194 Mflops Seclr4(Backtransform (CPU)) : 0.020 184.574 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08000 0.06667 18 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270119 -3.5270014 -3.5200036 -3.5199918 -3.5185692 -3.5170208 -2.2577960 -2.2577330 -2.2566434 -2.2566048 -2.2564279 -2.2563883 -2.2561046 -2.2560783 -2.2549635 -2.2549388 -0.4850439 -0.3865529 0.0128917 0.1539423 0.1829367 0.1882474 0.2091183 0.2625289 0.2759530 0.2883617 0.3208200 0.3701200 0.3705093 0.3838882 0.4230279 0.4634726 0.5568159 0.5879579 0.7180389 0.7932025 0.8182154 0.8571015 0.8721289 0.8889466 1.1007926 1.1782877 1.2058737 1.2796068 1.3026277 1.3388668 1.3618893 1.4098301 1.4585736 1.5035278 1.5592895 1.5636332 1.6204337 1.6797885 1.6962799 1.7091783 1.7436627 1.7541932 1.8123358 1.8508062 1.9642474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 490 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 490 128 allocate hpanel 0.5 MB dimensions 490 128 allocate spanelus 0.5 MB dimensions 490 128 allocate slen 0.5 MB dimensions 490 128 allocate x2 0.5 MB dimensions 490 128 allocate legendre 6.2 MB dimensions 490 13 128 allocate al,bl (row) 0.2 MB dimensions 490 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 490 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1307.211 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1470.612 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 490.204 Mflops Seclr4(Backtransform (CPU)) : 0.020 183.076 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08000 0.13333 19 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270114 -3.5270008 -3.5200038 -3.5199916 -3.5185687 -3.5170200 -2.2577925 -2.2577396 -2.2566330 -2.2565686 -2.2563876 -2.2563398 -2.2560998 -2.2560574 -2.2549599 -2.2549266 -0.4826115 -0.3909173 0.0194314 0.1509986 0.1817034 0.1870942 0.2090482 0.2648718 0.2779093 0.2910664 0.3210132 0.3702790 0.3712279 0.3851647 0.4239557 0.4502749 0.5544316 0.5797660 0.7273305 0.7952453 0.8191889 0.8668247 0.8834436 0.8862677 1.0594948 1.1893138 1.2521360 1.2797001 1.2862312 1.3352184 1.3419352 1.4072806 1.4743774 1.4836043 1.5733198 1.5846660 1.5867349 1.6811379 1.6864846 1.6927364 1.7532894 1.7789558 1.7960636 1.8748888 1.9865847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 488 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 488 128 allocate hpanel 0.5 MB dimensions 488 128 allocate spanelus 0.5 MB dimensions 488 128 allocate slen 0.5 MB dimensions 488 128 allocate x2 0.5 MB dimensions 488 128 allocate legendre 6.2 MB dimensions 488 13 128 allocate al,bl (row) 0.2 MB dimensions 488 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 488 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1936.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1660.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 484.226 Mflops Seclr4(Backtransform (CPU)) : 0.020 181.585 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08000 0.20000 20 MATRIX SIZE 488 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270113 -3.5270007 -3.5200036 -3.5199915 -3.5185664 -3.5170198 -2.2577843 -2.2577465 -2.2566197 -2.2565815 -2.2563588 -2.2563112 -2.2560933 -2.2560468 -2.2549532 -2.2548233 -0.4786184 -0.3976852 0.0296546 0.1460211 0.1800510 0.1854642 0.2089617 0.2681075 0.2806764 0.2955682 0.3213268 0.3702884 0.3723144 0.3870974 0.4256037 0.4335929 0.5474916 0.5679523 0.7437811 0.7974822 0.8205826 0.8772506 0.8858024 0.9002217 1.0229170 1.1989562 1.2571989 1.2739566 1.3055322 1.3257870 1.3409487 1.3950761 1.4639293 1.4910079 1.5517490 1.5966661 1.6074432 1.6573527 1.6668220 1.7005093 1.7624058 1.7646263 1.8208250 1.9128369 1.9943116 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 488 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 488 128 allocate hpanel 0.5 MB dimensions 488 128 allocate spanelus 0.5 MB dimensions 488 128 allocate slen 0.5 MB dimensions 488 128 allocate x2 0.5 MB dimensions 488 128 allocate legendre 6.2 MB dimensions 488 13 128 allocate al,bl (row) 0.2 MB dimensions 488 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 488 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1291.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1660.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 484.226 Mflops Seclr4(Backtransform (CPU)) : 0.020 181.585 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08000 0.26667 21 MATRIX SIZE 488 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270099 -3.5270012 -3.5200035 -3.5199916 -3.5185662 -3.5170191 -2.2577671 -2.2577450 -2.2566505 -2.2566142 -2.2563442 -2.2563255 -2.2561088 -2.2560743 -2.2549656 -2.2547785 -0.4731671 -0.4062243 0.0426769 0.1389737 0.1783549 0.1836836 0.2088818 0.2716006 0.2836880 0.3016747 0.3217609 0.3702492 0.3725256 0.3893768 0.4175353 0.4280746 0.5367621 0.5544735 0.7658087 0.7993241 0.8226158 0.8758829 0.8970146 0.9200700 0.9921939 1.1985727 1.2504067 1.2563696 1.3118086 1.3234429 1.3691471 1.3975125 1.4448001 1.5062508 1.5187185 1.6059543 1.6105934 1.6507125 1.6681510 1.7033703 1.7453093 1.7713360 1.8502189 1.9556682 1.9828129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3969.850 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1190.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 529.313 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08000 0.33333 22 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270107 -3.5270015 -3.5200035 -3.5199919 -3.5185676 -3.5170193 -2.2577645 -2.2577525 -2.2567019 -2.2566325 -2.2563837 -2.2563342 -2.2561394 -2.2561379 -2.2549976 -2.2547707 -0.4664380 -0.4158144 0.0574539 0.1298808 0.1768680 0.1820691 0.2088203 0.2748094 0.2864161 0.3089394 0.3224792 0.3687248 0.3705646 0.3915816 0.4063953 0.4312985 0.5248011 0.5413074 0.7901302 0.8005337 0.8254578 0.8727430 0.9062738 0.9402360 0.9683181 1.1882907 1.2335181 1.2594066 1.2898542 1.3308330 1.3907173 1.4261399 1.4344515 1.4936889 1.5198818 1.5763581 1.5951842 1.6804674 1.6886971 1.6941974 1.7459807 1.7795864 1.8645380 1.9478541 1.9696452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 489 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 489 128 allocate hpanel 0.5 MB dimensions 489 128 allocate spanelus 0.5 MB dimensions 489 128 allocate slen 0.5 MB dimensions 489 128 allocate x2 0.5 MB dimensions 489 128 allocate legendre 6.2 MB dimensions 489 13 128 allocate al,bl (row) 0.2 MB dimensions 489 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 489 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1299.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1461.627 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 472.445 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08000 0.40000 23 MATRIX SIZE 489 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270105 -3.5269984 -3.5200035 -3.5199915 -3.5185695 -3.5170132 -2.2577669 -2.2577263 -2.2566978 -2.2566399 -2.2563027 -2.2562158 -2.2561872 -2.2561196 -2.2548080 -2.2547730 -0.4588090 -0.4256201 0.0728009 0.1189706 0.1757905 0.1808840 0.2087819 0.2772901 0.2884615 0.3159291 0.3244851 0.3600982 0.3703922 0.3932993 0.4024703 0.4347174 0.5144808 0.5305242 0.8009772 0.8124439 0.8286486 0.8709608 0.9087573 0.9518160 0.9573834 1.1833847 1.2135258 1.2517878 1.2841056 1.3420137 1.4088405 1.4100467 1.4481546 1.5031450 1.5322438 1.5471782 1.5783406 1.6585409 1.7096639 1.7312972 1.7639224 1.7854655 1.8542845 1.8932087 1.9607730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 489 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 489 128 allocate hpanel 0.5 MB dimensions 489 128 allocate spanelus 0.5 MB dimensions 489 128 allocate slen 0.5 MB dimensions 489 128 allocate x2 0.5 MB dimensions 489 128 allocate legendre 6.2 MB dimensions 489 13 128 allocate al,bl (row) 0.2 MB dimensions 489 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 489 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1299.224 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1670.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 519.690 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.08000 0.46667 24 MATRIX SIZE 489 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270098 -3.5269985 -3.5200037 -3.5199943 -3.5185711 -3.5170127 -2.2577784 -2.2577584 -2.2566956 -2.2566515 -2.2562468 -2.2561914 -2.2561816 -2.2561505 -2.2547830 -2.2547572 -0.4516765 -0.4339241 0.0866369 0.1075642 0.1752303 0.1802433 0.2087565 0.2786475 0.2895379 0.3190871 0.3296883 0.3504698 0.3703617 0.3942203 0.4022487 0.4370675 0.5084348 0.5242720 0.8011671 0.8264543 0.8307656 0.8708578 0.9073665 0.9426358 0.9675551 1.1868920 1.2017454 1.2314150 1.2930494 1.3520478 1.3959301 1.4234158 1.4430968 1.5061685 1.5426726 1.5557134 1.5651416 1.6301933 1.7226971 1.7731440 1.7873843 1.7893635 1.8275172 1.8429478 1.9576162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2009.230 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1722.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 487.086 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.077 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12000 0.00000 25 MATRIX SIZE 494 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5268777 -3.5268552 -3.5201496 -3.5201251 -3.5185371 -3.5170521 -2.2578428 -2.2576934 -2.2566882 -2.2566556 -2.2564758 -2.2564010 -2.2561336 -2.2560761 -2.2549577 -2.2549464 -0.4817789 -0.3837416 0.0163036 0.1571491 0.1773568 0.1892990 0.2128090 0.2442873 0.2731315 0.2885098 0.3217468 0.3559163 0.3677417 0.3769457 0.4289978 0.4731752 0.5288516 0.5898391 0.7332388 0.7877598 0.8262366 0.8694619 0.8768939 0.9135739 1.1453330 1.1590056 1.2170252 1.2415487 1.2786779 1.3209542 1.3352904 1.3838348 1.4508582 1.5461227 1.5665470 1.5789241 1.6022111 1.6510472 1.7349220 1.7394520 1.7466280 1.7718067 1.8470342 1.8661519 1.9830735 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12000 0.06667 26 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5268777 -3.5268552 -3.5201499 -3.5201258 -3.5185374 -3.5170521 -2.2578465 -2.2576992 -2.2566922 -2.2566506 -2.2564719 -2.2564262 -2.2561386 -2.2560984 -2.2549583 -2.2549417 -0.4809764 -0.3851899 0.0184014 0.1559940 0.1769361 0.1889144 0.2127546 0.2454621 0.2737822 0.2893404 0.3218070 0.3561033 0.3677418 0.3772302 0.4294618 0.4667575 0.5313001 0.5870953 0.7332483 0.7901642 0.8285270 0.8711069 0.8805786 0.9122739 1.1100285 1.1875609 1.2249498 1.2423077 1.2757167 1.3186311 1.3275159 1.3925048 1.4587931 1.5334117 1.5703833 1.5762197 1.5824172 1.6689579 1.7271838 1.7340063 1.7578481 1.7838652 1.8389230 1.8691097 1.9853190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1323.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1701.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 467.041 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.148 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12000 0.13333 27 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5268771 -3.5268541 -3.5201496 -3.5201255 -3.5185352 -3.5170511 -2.2578405 -2.2576993 -2.2566572 -2.2566186 -2.2564240 -2.2563676 -2.2561160 -2.2560655 -2.2549517 -2.2548436 -0.4785864 -0.3893812 0.0244967 0.1525398 0.1758848 0.1878662 0.2126296 0.2486280 0.2756033 0.2918470 0.3220013 0.3566519 0.3677525 0.3780777 0.4308937 0.4520812 0.5338627 0.5794388 0.7363067 0.7949698 0.8344612 0.8761792 0.8909990 0.9086922 1.0711340 1.1975153 1.2390832 1.2436830 1.2861943 1.3103534 1.3219527 1.4027597 1.4751844 1.5143810 1.5460760 1.5633304 1.5888223 1.6856769 1.7119491 1.7337639 1.7710556 1.8116778 1.8270656 1.8734184 1.9833877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.080 1506.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 487.086 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.155 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12000 0.20000 28 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5268754 -3.5268540 -3.5201505 -3.5201257 -3.5185364 -3.5170501 -2.2578294 -2.2577018 -2.2566667 -2.2566169 -2.2564053 -2.2563508 -2.2561484 -2.2560875 -2.2549692 -2.2548464 -0.4746641 -0.3958958 0.0340282 0.1468807 0.1745920 0.1863660 0.2124685 0.2529290 0.2781576 0.2959463 0.3223053 0.3574714 0.3677659 0.3793399 0.4333347 0.4350232 0.5312039 0.5682815 0.7465815 0.7994484 0.8414104 0.8840277 0.9037383 0.9065065 1.0364396 1.1881443 1.2413210 1.2415278 1.2950590 1.3179652 1.3423061 1.3988239 1.4733323 1.5122639 1.5147874 1.5703378 1.5987067 1.6764141 1.6987541 1.7407760 1.7821106 1.8033821 1.8490288 1.8927697 1.9724601 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 490 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 490 128 allocate hpanel 0.5 MB dimensions 490 128 allocate spanelus 0.5 MB dimensions 490 128 allocate slen 0.5 MB dimensions 490 128 allocate x2 0.5 MB dimensions 490 128 allocate legendre 6.2 MB dimensions 490 13 128 allocate al,bl (row) 0.2 MB dimensions 490 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 490 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1960.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1470.612 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 475.349 Mflops Seclr4(Backtransform (CPU)) : 0.020 183.076 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12000 0.26667 29 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5268749 -3.5268534 -3.5201502 -3.5201256 -3.5185350 -3.5170491 -2.2578178 -2.2577089 -2.2566618 -2.2565863 -2.2563284 -2.2562871 -2.2561444 -2.2560778 -2.2549570 -2.2547872 -0.4693120 -0.4041388 0.0461885 0.1391968 0.1733348 0.1847255 0.2123224 0.2574592 0.2809549 0.3013728 0.3227927 0.3583299 0.3677846 0.3808280 0.4188437 0.4367985 0.5230352 0.5554037 0.7645429 0.8032170 0.8474085 0.8909551 0.8992851 0.9249096 1.0063205 1.1722574 1.2295119 1.2494934 1.2920258 1.3223450 1.3826020 1.3996605 1.4497653 1.4816497 1.5355472 1.5923725 1.6052069 1.6538927 1.6905675 1.7456733 1.7827482 1.7884590 1.8681911 1.9305684 1.9623440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3994.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1331.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 484.134 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.650 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12000 0.33333 30 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5268753 -3.5268538 -3.5201507 -3.5201257 -3.5185359 -3.5170492 -2.2578022 -2.2577295 -2.2566821 -2.2566209 -2.2563562 -2.2563280 -2.2561596 -2.2561290 -2.2549924 -2.2547679 -0.4627085 -0.4134278 0.0600197 0.1297100 0.1722557 0.1832218 0.2122103 0.2614722 0.2834863 0.3073356 0.3235776 0.3586069 0.3677673 0.3822480 0.4057132 0.4410348 0.5121165 0.5426479 0.7873708 0.8066459 0.8521734 0.8907129 0.8991224 0.9436188 0.9797311 1.1627638 1.2109616 1.2612230 1.3002799 1.3034289 1.3916595 1.4233304 1.4383133 1.4719531 1.5562921 1.5937640 1.6073794 1.6553064 1.6901308 1.7267485 1.7842320 1.7862007 1.8601430 1.9565162 1.9601790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 489 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 489 128 allocate hpanel 0.5 MB dimensions 489 128 allocate spanelus 0.5 MB dimensions 489 128 allocate slen 0.5 MB dimensions 489 128 allocate x2 0.5 MB dimensions 489 128 allocate legendre 6.2 MB dimensions 489 13 128 allocate al,bl (row) 0.2 MB dimensions 489 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 489 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.080 1461.627 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 472.445 Mflops Seclr4(Backtransform (CPU)) : 0.010 364.660 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12000 0.40000 31 MATRIX SIZE 489 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5268754 -3.5268504 -3.5201509 -3.5201253 -3.5185377 -3.5170435 -2.2577883 -2.2577293 -2.2566760 -2.2566111 -2.2563214 -2.2562023 -2.2561891 -2.2561023 -2.2548162 -2.2547460 -0.4552217 -0.4229614 0.0744459 0.1187292 0.1714712 0.1821168 0.2121368 0.2644701 0.2853856 0.3124781 0.3249040 0.3575320 0.3677104 0.3833715 0.3973286 0.4453290 0.5019886 0.5320319 0.8060835 0.8142126 0.8555314 0.8877894 0.8997643 0.9554327 0.9595113 1.1642650 1.1938637 1.2694013 1.2796908 1.3137204 1.3924780 1.3985583 1.4481998 1.5151825 1.5669403 1.5730482 1.6053508 1.6767950 1.6977099 1.7058786 1.7760700 1.8002600 1.8321491 1.9184549 1.9675180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1205.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 502.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.155 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.12000 0.46667 32 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5268764 -3.5268515 -3.5201519 -3.5201279 -3.5185393 -3.5170442 -2.2577592 -2.2577442 -2.2566923 -2.2566473 -2.2563462 -2.2562455 -2.2561987 -2.2561556 -2.2547949 -2.2547577 -0.4482017 -0.4310841 0.0875520 0.1075266 0.1710472 0.1815082 0.2120927 0.2660733 0.2863854 0.3152350 0.3264635 0.3557132 0.3676303 0.3839766 0.3938327 0.4482096 0.4958657 0.5257683 0.8089888 0.8299664 0.8568538 0.8852811 0.9023319 0.9364051 0.9689147 1.1717324 1.1836159 1.2524385 1.2837653 1.3264173 1.3801999 1.3850814 1.4653929 1.5297934 1.5726619 1.5840114 1.6010150 1.6472517 1.7073494 1.7407149 1.7642574 1.7843208 1.8354902 1.8727043 1.9771853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.16000 0.00000 33 MATRIX SIZE 498 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5266937 -3.5266531 -3.5203511 -3.5203100 -3.5184934 -3.5170940 -2.2578139 -2.2577316 -2.2567087 -2.2566858 -2.2564944 -2.2564076 -2.2561640 -2.2560890 -2.2549507 -2.2549421 -0.4761800 -0.3821444 0.0241489 0.1597837 0.1691130 0.1904484 0.2176136 0.2226315 0.2701952 0.2898382 0.3206072 0.3456840 0.3640175 0.3694052 0.4364072 0.4728016 0.5011405 0.5881728 0.7504362 0.7806353 0.8271082 0.8888408 0.9077950 0.9389243 1.1573807 1.1659002 1.2059965 1.2418223 1.2461635 1.2968850 1.3003856 1.3730576 1.4280193 1.5633026 1.5718594 1.5956159 1.6101053 1.6196797 1.7448785 1.7769854 1.7855723 1.8001157 1.8706851 1.9112834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.206 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.16000 0.06667 34 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5266925 -3.5266531 -3.5203512 -3.5203106 -3.5184935 -3.5170940 -2.2578126 -2.2576986 -2.2566978 -2.2566750 -2.2564856 -2.2564295 -2.2561688 -2.2561091 -2.2549391 -2.2549351 -0.4753981 -0.3835056 0.0260060 0.1580097 0.1690894 0.1901013 0.2175428 0.2242551 0.2707824 0.2905261 0.3206443 0.3458354 0.3640189 0.3695889 0.4370097 0.4637449 0.5075992 0.5856987 0.7450692 0.7870654 0.8301571 0.8920655 0.9087109 0.9373066 1.1229028 1.1952748 1.2069374 1.2216132 1.2651091 1.2936361 1.3039111 1.3802337 1.4363993 1.5407473 1.5598697 1.5847523 1.6145733 1.6430580 1.7447153 1.7807883 1.7851379 1.8122470 1.8625420 1.9114382 1.9930591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1534.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 419.704 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.16000 0.13333 35 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5266907 -3.5266528 -3.5203513 -3.5203103 -3.5184919 -3.5170933 -2.2578052 -2.2577215 -2.2567072 -2.2566603 -2.2564733 -2.2563966 -2.2561529 -2.2560872 -2.2549623 -2.2548531 -0.4730704 -0.3874526 0.0314051 0.1531900 0.1689246 0.1891487 0.2173722 0.2285574 0.2724174 0.2925727 0.3207540 0.3463215 0.3640117 0.3701247 0.4388270 0.4474523 0.5155158 0.5787346 0.7392660 0.7965717 0.8389829 0.9012146 0.9113324 0.9326474 1.0869288 1.1891114 1.2088682 1.2204979 1.2787015 1.2988995 1.3196176 1.3937610 1.4562972 1.5075541 1.5349672 1.5626273 1.6205481 1.6761208 1.7419948 1.7835654 1.7912023 1.8361143 1.8532603 1.9036416 1.9693080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4042.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1516.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 475.637 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.16000 0.20000 36 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5266902 -3.5266517 -3.5203517 -3.5203102 -3.5184928 -3.5170921 -2.2577959 -2.2577274 -2.2566668 -2.2566422 -2.2564476 -2.2563471 -2.2561596 -2.2560826 -2.2549583 -2.2548519 -0.4692527 -0.3936076 0.0398594 0.1461776 0.1685762 0.1877987 0.2171605 0.2343060 0.2747186 0.2958522 0.3208943 0.3472699 0.3640188 0.3709274 0.4309601 0.4418706 0.5171084 0.5684738 0.7416068 0.8034437 0.8505503 0.9148513 0.9148901 0.9256806 1.0549646 1.1644117 1.2080391 1.2291997 1.2657592 1.3351264 1.3483291 1.3973669 1.4721957 1.4803079 1.5152061 1.5509696 1.6245861 1.6909728 1.7362058 1.7843197 1.8004538 1.8359026 1.8674116 1.8957101 1.9518710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1997.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1497.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 456.469 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.16000 0.26667 37 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5266900 -3.5266514 -3.5203514 -3.5203101 -3.5184913 -3.5170918 -2.2577930 -2.2577312 -2.2566798 -2.2566249 -2.2563978 -2.2563088 -2.2561640 -2.2560755 -2.2549478 -2.2547885 -0.4640470 -0.4014283 0.0506713 0.1375667 0.1681152 0.1863034 0.2169556 0.2402794 0.2772329 0.3000082 0.3210534 0.3489057 0.3640225 0.3718607 0.4163555 0.4460604 0.5115286 0.5564336 0.7539055 0.8086217 0.8602422 0.9139529 0.9209227 0.9311722 1.0266399 1.1475908 1.1988157 1.2368216 1.2642679 1.3399282 1.3883724 1.4025187 1.4539967 1.4629300 1.5308378 1.5638951 1.6271212 1.6784905 1.7290463 1.7840330 1.7982858 1.8253825 1.8670204 1.9127291 1.9486655 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1331.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1711.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 456.469 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.16000 0.33333 38 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5266898 -3.5266503 -3.5203525 -3.5203107 -3.5184929 -3.5170883 -2.2577904 -2.2577579 -2.2566679 -2.2566086 -2.2563335 -2.2562919 -2.2562031 -2.2561148 -2.2548976 -2.2547679 -0.4576288 -0.4102831 0.0630241 0.1276756 0.1676500 0.1849388 0.2167876 0.2455210 0.2795066 0.3042658 0.3211410 0.3514353 0.3640056 0.3727634 0.4046945 0.4510824 0.5014772 0.5442982 0.7741399 0.8132221 0.8655502 0.9037506 0.9220461 0.9477443 1.0012335 1.1437906 1.1833841 1.2457551 1.2741702 1.3214022 1.3761086 1.4229784 1.4478058 1.4775191 1.5605943 1.5889100 1.6285583 1.6554668 1.7219727 1.7584313 1.7823620 1.8310435 1.8409086 1.9521336 1.9613656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 487 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 487 128 allocate hpanel 0.5 MB dimensions 487 128 allocate spanelus 0.5 MB dimensions 487 128 allocate slen 0.5 MB dimensions 487 128 allocate x2 0.5 MB dimensions 487 128 allocate legendre 6.2 MB dimensions 487 13 128 allocate al,bl (row) 0.2 MB dimensions 487 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 487 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3850.043 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1443.766 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 466.672 Mflops Seclr4(Backtransform (CPU)) : 0.010 361.683 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.16000 0.40000 39 MATRIX SIZE 487 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5266895 -3.5266478 -3.5203519 -3.5203100 -3.5184916 -3.5170855 -2.2577875 -2.2577338 -2.2566582 -2.2565824 -2.2563135 -2.2561959 -2.2561372 -2.2560738 -2.2547751 -2.2547195 -0.4503536 -0.4194205 0.0760234 0.1167735 0.1672676 0.1839217 0.2166862 0.2493684 0.2812162 0.3076953 0.3211116 0.3545272 0.3639701 0.3734752 0.3966589 0.4560945 0.4910965 0.5339783 0.7979899 0.8177929 0.8665459 0.8897893 0.9232448 0.9618069 0.9802996 1.1517421 1.1687426 1.2556178 1.2897650 1.2938045 1.3586786 1.3932647 1.4762499 1.5289629 1.5902910 1.5913299 1.6288659 1.6556256 1.7154742 1.7205777 1.7614689 1.7989998 1.8526809 1.9546195 1.9820705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 490 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 490 128 allocate hpanel 0.5 MB dimensions 490 128 allocate spanelus 0.5 MB dimensions 490 128 allocate slen 0.5 MB dimensions 490 128 allocate x2 0.5 MB dimensions 490 128 allocate legendre 6.2 MB dimensions 490 13 128 allocate al,bl (row) 0.2 MB dimensions 490 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 490 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1307.211 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1680.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 475.349 Mflops Seclr4(Backtransform (CPU)) : 0.010 360.150 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.16000 0.46667 40 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5266895 -3.5266484 -3.5203519 -3.5203099 -3.5184939 -3.5170855 -2.2577964 -2.2577166 -2.2566453 -2.2565895 -2.2563018 -2.2562360 -2.2561683 -2.2561246 -2.2548071 -2.2547270 -0.4435063 -0.4272730 0.0880809 0.1059103 0.1670482 0.1833608 0.2166277 0.2513974 0.2821255 0.3095415 0.3210006 0.3569006 0.3638968 0.3738615 0.3925718 0.4594768 0.4845031 0.5277526 0.8141926 0.8260831 0.8650259 0.8747906 0.9247024 0.9678753 0.9701186 1.1599100 1.1624870 1.2632725 1.2728151 1.3043260 1.3456724 1.3716362 1.5031251 1.5599169 1.5876199 1.6130415 1.6265254 1.6567446 1.7085534 1.7098057 1.7468409 1.7588399 1.8791812 1.9135979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20000 0.00000 41 MATRIX SIZE 498 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5264555 -3.5263994 -3.5206044 -3.5205433 -3.5184381 -3.5171460 -2.2577582 -2.2577443 -2.2567132 -2.2566812 -2.2565025 -2.2564049 -2.2561384 -2.2561008 -2.2549436 -2.2549151 -0.4691843 -0.3804778 0.0340824 0.1589461 0.1617493 0.1921973 0.1996943 0.2234143 0.2664850 0.2913431 0.3167976 0.3399216 0.3592702 0.3611286 0.4448283 0.4671925 0.4758046 0.5857454 0.7671834 0.7744874 0.8301240 0.9036484 0.9556278 0.9594084 1.1735353 1.1746160 1.1762162 1.2123630 1.2436093 1.2675452 1.2784638 1.3909891 1.3964480 1.5266180 1.5806598 1.5952314 1.6159846 1.6614547 1.7508945 1.8118773 1.8234790 1.8428561 1.9037868 1.9588898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1380.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 414.172 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.863 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20000 0.06667 42 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5264574 -3.5263993 -3.5206044 -3.5205432 -3.5184381 -3.5171464 -2.2577816 -2.2577452 -2.2567157 -2.2566767 -2.2565232 -2.2563994 -2.2561679 -2.2560996 -2.2549419 -2.2549122 -0.4684313 -0.3817272 0.0355767 0.1555768 0.1629665 0.1918912 0.2019043 0.2233379 0.2670015 0.2918259 0.3167958 0.3401049 0.3592687 0.3612420 0.4455289 0.4536246 0.4882150 0.5835852 0.7516268 0.7893237 0.8336873 0.9062699 0.9560601 0.9576135 1.1396448 1.1745876 1.1926592 1.2056720 1.2586316 1.2614965 1.2939520 1.3946762 1.4051402 1.5043939 1.5813209 1.5921277 1.6177043 1.6641294 1.7573927 1.8130675 1.8353799 1.8423608 1.8947068 1.9560705 1.9842720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20000 0.13333 43 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5264575 -3.5263992 -3.5206052 -3.5205440 -3.5184387 -3.5171463 -2.2577914 -2.2577472 -2.2567262 -2.2566720 -2.2565399 -2.2564126 -2.2561957 -2.2561272 -2.2549568 -2.2548557 -0.4661895 -0.3853582 0.0399277 0.1491127 0.1638913 0.1910348 0.2075028 0.2231309 0.2684154 0.2932312 0.3167540 0.3407243 0.3592609 0.3615538 0.4373120 0.4476210 0.5003327 0.5774537 0.7374537 0.8019090 0.8440814 0.9137314 0.9506014 0.9587634 1.1069258 1.1642866 1.1766862 1.2155016 1.2485345 1.2974962 1.3228029 1.4004611 1.4268336 1.4763765 1.5501704 1.5683637 1.6546635 1.6676091 1.7677564 1.8180458 1.8371198 1.8579216 1.8824090 1.9389653 1.9526298 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 487.261 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20000 0.20000 44 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5264574 -3.5263990 -3.5206043 -3.5205434 -3.5184381 -3.5171459 -2.2577445 -2.2577235 -2.2567156 -2.2566596 -2.2565017 -2.2563713 -2.2561968 -2.2560981 -2.2549465 -2.2548377 -0.4625154 -0.3910434 0.0467656 0.1410785 0.1643685 0.1898196 0.2146800 0.2228822 0.2704230 0.2953832 0.3166326 0.3419887 0.3592686 0.3620409 0.4229584 0.4510897 0.5058844 0.5682774 0.7320545 0.8095499 0.8569722 0.9249488 0.9395725 0.9617986 1.0791911 1.1407781 1.1759074 1.2180660 1.2387395 1.3437064 1.3520417 1.3927448 1.4533769 1.4698941 1.5152548 1.5426079 1.6694623 1.6897098 1.7705949 1.8210575 1.8240962 1.8651335 1.8805516 1.9154830 1.9355678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1339.486 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1506.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 502.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.155 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20000 0.26667 45 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5264560 -3.5263970 -3.5206042 -3.5205433 -3.5184365 -3.5171440 -2.2577446 -2.2577179 -2.2566790 -2.2565680 -2.2564334 -2.2562965 -2.2562072 -2.2560672 -2.2549354 -2.2547620 -0.4575109 -0.3983079 0.0555682 0.1320087 0.1646516 0.1884882 0.2220101 0.2226388 0.2726228 0.2979441 0.3163033 0.3441647 0.3592523 0.3626111 0.4116922 0.4558092 0.5033316 0.5573276 0.7378713 0.8152363 0.8662036 0.9237663 0.9383665 0.9647007 1.0559700 1.1296895 1.1674068 1.2208397 1.2405285 1.3497898 1.3713857 1.4083370 1.4581490 1.4815835 1.5047688 1.5392408 1.6693689 1.7012749 1.7677111 1.8068607 1.8090710 1.8508616 1.8760753 1.9093070 1.9443912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4042.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1212.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 505.364 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.832 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20000 0.33333 46 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5264559 -3.5263967 -3.5206041 -3.5205435 -3.5184378 -3.5171421 -2.2577508 -2.2577090 -2.2566758 -2.2565617 -2.2564099 -2.2563074 -2.2561930 -2.2561186 -2.2548896 -2.2547681 -0.4513488 -0.4065856 0.0657412 0.1221519 0.1648332 0.1872534 0.2224426 0.2284373 0.2746007 0.3003701 0.3157012 0.3472708 0.3592245 0.3631469 0.4042346 0.4613829 0.4944478 0.5460370 0.7540300 0.8203599 0.8691067 0.9032041 0.9520648 0.9666443 1.0375239 1.1331697 1.1536432 1.2260437 1.2532099 1.3280994 1.3533281 1.4262148 1.4634562 1.5052033 1.5342328 1.5620844 1.6658686 1.6847279 1.7626087 1.7789788 1.7805986 1.8177276 1.8843546 1.9336475 1.9703091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 489 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 489 128 allocate hpanel 0.5 MB dimensions 489 128 allocate spanelus 0.5 MB dimensions 489 128 allocate slen 0.5 MB dimensions 489 128 allocate x2 0.5 MB dimensions 489 128 allocate legendre 6.2 MB dimensions 489 13 128 allocate al,bl (row) 0.2 MB dimensions 489 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 489 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3897.672 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1461.627 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 472.445 Mflops Seclr4(Backtransform (CPU)) : 0.010 358.681 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20000 0.40000 47 MATRIX SIZE 489 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5264546 -3.5263943 -3.5206048 -3.5205434 -3.5184373 -3.5171387 -2.2577418 -2.2576694 -2.2566558 -2.2565542 -2.2563588 -2.2562247 -2.2561570 -2.2560790 -2.2547481 -2.2547129 -0.4443678 -0.4151886 0.0766677 0.1117200 0.1649515 0.1863337 0.2223085 0.2331728 0.2760878 0.3022063 0.3149640 0.3505337 0.3591787 0.3635781 0.4007491 0.4669469 0.4835922 0.5361910 0.7772515 0.8243377 0.8670092 0.8792678 0.9637219 0.9679419 1.0248660 1.1406595 1.1467079 1.2335236 1.2714287 1.3025723 1.3301770 1.3931073 1.5116617 1.5451861 1.5696220 1.5924245 1.6557791 1.6583743 1.7361280 1.7561731 1.7581476 1.7758323 1.9047401 1.9777880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 486 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 486 128 allocate hpanel 0.5 MB dimensions 486 128 allocate spanelus 0.5 MB dimensions 486 128 allocate slen 0.5 MB dimensions 486 128 allocate x2 0.5 MB dimensions 486 128 allocate legendre 6.2 MB dimensions 486 13 128 allocate al,bl (row) 0.2 MB dimensions 486 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 486 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1275.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1639.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 478.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 354.294 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.20000 0.46667 48 MATRIX SIZE 486 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5264546 -3.5263942 -3.5206029 -3.5205422 -3.5184366 -3.5171388 -2.2577461 -2.2576607 -2.2566126 -2.2565403 -2.2562849 -2.2562255 -2.2561243 -2.2560937 -2.2548063 -2.2547363 -0.4377702 -0.4226638 0.0873318 0.1013900 0.1649998 0.1858338 0.2222506 0.2356763 0.2768866 0.3031716 0.3144297 0.3526078 0.3591400 0.3638235 0.4000855 0.4707487 0.4760385 0.5300910 0.8026232 0.8222821 0.8586107 0.8641593 0.9688168 0.9706208 1.0184057 1.1328536 1.1599735 1.2404314 1.2837523 1.2877885 1.3138085 1.3692520 1.5478535 1.5828509 1.6044608 1.6058114 1.6349076 1.6499572 1.6950206 1.7403244 1.7424542 1.7556687 1.9305272 1.9628847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.24000 0.00000 49 MATRIX SIZE 498 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5261757 -3.5260986 -3.5209037 -3.5208217 -3.5183725 -3.5172089 -2.2577167 -2.2576873 -2.2567140 -2.2566740 -2.2565228 -2.2563948 -2.2561811 -2.2561116 -2.2549152 -2.2548817 -0.4609577 -0.3790325 0.0459711 0.1472335 0.1581225 0.1821593 0.1945861 0.2300903 0.2620674 0.2929242 0.3116549 0.3366854 0.3522742 0.3536330 0.4537941 0.4542101 0.4571126 0.5823711 0.7725130 0.7840906 0.8356382 0.9209449 0.9696788 1.0072648 1.1447033 1.1764479 1.1847997 1.2027648 1.2281467 1.2373646 1.2720117 1.3616936 1.4298563 1.4965478 1.5431340 1.6174502 1.6349072 1.7154325 1.7575824 1.8404403 1.8466736 1.9035904 1.9360658 1.9803031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1380.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1553.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 517.715 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.863 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.24000 0.06667 50 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5261757 -3.5260985 -3.5209039 -3.5208218 -3.5183730 -3.5172089 -2.2577203 -2.2576846 -2.2567191 -2.2566712 -2.2565456 -2.2563849 -2.2561857 -2.2561171 -2.2549320 -2.2548395 -0.4602422 -0.3801455 0.0469051 0.1448148 0.1585667 0.1845609 0.1943145 0.2300061 0.2625026 0.2931468 0.3116391 0.3369073 0.3523356 0.3536266 0.4392016 0.4549694 0.4720055 0.5805550 0.7552045 0.7984266 0.8400467 0.9227935 0.9669925 1.0078316 1.1458076 1.1533184 1.1651979 1.2221262 1.2319417 1.2467100 1.2842141 1.3706219 1.4257902 1.4809740 1.5677906 1.6011690 1.6240136 1.7175171 1.7673763 1.8474737 1.8511632 1.9027560 1.9275997 1.9700717 1.9739454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1388.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1785.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 490.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.24000 0.13333 51 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5261762 -3.5260978 -3.5209044 -3.5208224 -3.5183735 -3.5172085 -2.2577455 -2.2576730 -2.2567246 -2.2565870 -2.2565531 -2.2563979 -2.2561898 -2.2561280 -2.2549244 -2.2548268 -0.4581142 -0.3833878 0.0496520 0.1388490 0.1597064 0.1904826 0.1935607 0.2297877 0.2637036 0.2937610 0.3115555 0.3376395 0.3525140 0.3536072 0.4250353 0.4572476 0.4863871 0.5753537 0.7357985 0.8101452 0.8521239 0.9280969 0.9583608 1.0094866 1.1230935 1.1427941 1.1477595 1.2211281 1.2219770 1.2945008 1.3122814 1.3931883 1.4043516 1.4799120 1.5652598 1.5743568 1.6309786 1.7184047 1.7849791 1.8519131 1.8644487 1.8922844 1.9205492 1.9402566 1.9526621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 537.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 190.625 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.24000 0.20000 52 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5261762 -3.5260976 -3.5209045 -3.5208225 -3.5183735 -3.5172081 -2.2577502 -2.2576666 -2.2567259 -2.2565864 -2.2565396 -2.2563785 -2.2561965 -2.2561319 -2.2549183 -2.2548196 -0.4546302 -0.3884926 0.0540702 0.1310356 0.1612522 0.1924856 0.1980046 0.2295152 0.2653960 0.2946347 0.3112596 0.3390275 0.3527848 0.3535780 0.4140333 0.4609684 0.4956710 0.5674397 0.7234269 0.8171421 0.8650987 0.9361510 0.9427533 1.0119583 1.1012307 1.1263074 1.1460342 1.2154141 1.2176416 1.3326133 1.3525427 1.3776408 1.4229247 1.4987471 1.5237104 1.5438910 1.6728255 1.7152749 1.7912874 1.8485821 1.8542118 1.8706385 1.9250418 1.9272653 1.9398912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1364.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1534.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 496.014 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.24000 0.26667 53 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5261766 -3.5260968 -3.5209043 -3.5208218 -3.5183727 -3.5172065 -2.2577464 -2.2576608 -2.2567088 -2.2565797 -2.2564945 -2.2563180 -2.2562494 -2.2560916 -2.2549098 -2.2547970 -0.4498926 -0.3950621 0.0599572 0.1222362 0.1628983 0.1912996 0.2057804 0.2292588 0.2672385 0.2955793 0.3105867 0.3411248 0.3531088 0.3535444 0.4072273 0.4659809 0.4970812 0.5577877 0.7219778 0.8228062 0.8719193 0.9205617 0.9459182 1.0143238 1.0876802 1.1221560 1.1369348 1.2140513 1.2217768 1.3269920 1.3648059 1.4146722 1.4515885 1.4867362 1.5211119 1.5280236 1.7054356 1.7069770 1.7875123 1.8139302 1.8397676 1.8453233 1.9155942 1.9370181 1.9485990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2021.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1516.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 475.637 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.24000 0.33333 54 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5261761 -3.5260959 -3.5209033 -3.5208219 -3.5183725 -3.5172053 -2.2576953 -2.2576509 -2.2566757 -2.2565786 -2.2564364 -2.2563051 -2.2562324 -2.2561129 -2.2548712 -2.2547450 -0.4440704 -0.4026073 0.0670809 0.1128742 0.1643677 0.1902060 0.2127507 0.2290473 0.2689117 0.2964150 0.3095372 0.3435381 0.3534129 0.3535250 0.4052868 0.4718805 0.4905549 0.5476073 0.7324171 0.8279419 0.8695170 0.8955542 0.9560463 1.0155762 1.0805429 1.1237757 1.1312873 1.2135147 1.2382276 1.3010867 1.3560319 1.4326477 1.4749407 1.5017012 1.5261358 1.5602280 1.6849732 1.7120520 1.7730636 1.7832277 1.8178528 1.8218069 1.9098522 1.9505092 1.9835275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 487 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 487 128 allocate hpanel 0.5 MB dimensions 487 128 allocate spanelus 0.5 MB dimensions 487 128 allocate slen 0.5 MB dimensions 487 128 allocate x2 0.5 MB dimensions 487 128 allocate legendre 6.2 MB dimensions 487 13 128 allocate al,bl (row) 0.2 MB dimensions 487 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 487 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1283.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1650.019 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 452.946 Mflops Seclr4(Backtransform (CPU)) : 0.010 355.753 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.24000 0.40000 55 MATRIX SIZE 487 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5261762 -3.5260931 -3.5209019 -3.5208207 -3.5183709 -3.5172016 -2.2577001 -2.2576453 -2.2566452 -2.2564907 -2.2563741 -2.2562236 -2.2561265 -2.2560389 -2.2547243 -2.2547042 -0.4374833 -0.4105215 0.0751926 0.1032529 0.1654541 0.1893934 0.2179969 0.2289177 0.2701617 0.2970176 0.3084113 0.3455500 0.3535106 0.3536640 0.4077927 0.4777978 0.4797339 0.5384602 0.7522763 0.8287758 0.8578002 0.8769417 0.9648029 1.0159124 1.0771905 1.1117884 1.1486005 1.2166781 1.2595637 1.2774393 1.3336995 1.3973048 1.5346953 1.5392611 1.5508150 1.5957549 1.6547321 1.6875388 1.7324593 1.7763260 1.7834227 1.8074526 1.9407195 1.9706486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 490 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 490 128 allocate hpanel 0.5 MB dimensions 490 128 allocate spanelus 0.5 MB dimensions 490 128 allocate slen 0.5 MB dimensions 490 128 allocate x2 0.5 MB dimensions 490 128 allocate legendre 6.2 MB dimensions 490 13 128 allocate al,bl (row) 0.2 MB dimensions 490 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 490 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1960.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1307.211 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 522.884 Mflops Seclr4(Backtransform (CPU)) : 0.010 354.147 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.24000 0.46667 56 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5261765 -3.5260933 -3.5209028 -3.5208202 -3.5183722 -3.5172021 -2.2576556 -2.2576433 -2.2566375 -2.2565050 -2.2563653 -2.2562636 -2.2561454 -2.2560699 -2.2547885 -2.2547224 -0.4312333 -0.4174922 0.0839677 0.0937170 0.1660183 0.1889411 0.2208072 0.2288384 0.2708232 0.2973171 0.3076553 0.3465960 0.3535080 0.3537960 0.4116536 0.4709049 0.4818915 0.5326122 0.7761242 0.8133289 0.8538861 0.8670820 0.9700422 1.0159615 1.0758609 1.1046425 1.1635895 1.2217378 1.2613187 1.2779383 1.3150281 1.3716182 1.5735422 1.5787710 1.5904114 1.6180053 1.6262039 1.6514912 1.7003497 1.7380171 1.7877344 1.7965713 1.9797264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4018.459 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1339.486 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 535.795 Mflops Seclr4(Backtransform (CPU)) : 0.010 366.054 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.28000 0.00000 57 MATRIX SIZE 494 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5258523 -3.5257550 -3.5212446 -3.5211414 -3.5182975 -3.5172796 -2.2576703 -2.2575873 -2.2566835 -2.2565442 -2.2565209 -2.2563734 -2.2561457 -2.2560965 -2.2548801 -2.2548186 -0.4517136 -0.3781503 0.0596257 0.1345657 0.1420355 0.1781157 0.1976261 0.2375378 0.2570411 0.2944870 0.3066986 0.3338560 0.3429717 0.3472464 0.4355406 0.4441765 0.4645108 0.5778684 0.7758706 0.8014876 0.8430016 0.9402883 0.9684116 1.0552625 1.1198528 1.1435743 1.1945868 1.2104286 1.2165225 1.2219885 1.2888068 1.3260185 1.4398771 1.5064792 1.5094336 1.6395351 1.6554108 1.7624918 1.7719216 1.8510204 1.8747085 1.9121079 1.9693190 1.9878884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2021.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1516.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 475.637 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.28000 0.06667 58 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5258523 -3.5257549 -3.5212447 -3.5211415 -3.5182985 -3.5172796 -2.2576733 -2.2575850 -2.2566858 -2.2565458 -2.2565454 -2.2563670 -2.2561511 -2.2561053 -2.2548955 -2.2547903 -0.4510471 -0.3791034 0.0596129 0.1318728 0.1443889 0.1795576 0.1973897 0.2374501 0.2573997 0.2943916 0.3067261 0.3340813 0.3430011 0.3472346 0.4248562 0.4565204 0.4652941 0.5764110 0.7606448 0.8110828 0.8486195 0.9411553 0.9652406 1.0541889 1.1209300 1.1334947 1.1721968 1.2057272 1.2236813 1.2547794 1.2917276 1.3351924 1.4167292 1.5120254 1.5343287 1.6209300 1.6417218 1.7696717 1.7775699 1.8577091 1.8746706 1.9126554 1.9625962 1.9718517 1.9843190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1364.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 481.425 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.28000 0.13333 59 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5258531 -3.5257552 -3.5212448 -3.5211415 -3.5182987 -3.5172802 -2.2576759 -2.2575974 -2.2567177 -2.2565826 -2.2565447 -2.2563599 -2.2562013 -2.2561250 -2.2548935 -2.2548009 -0.4490661 -0.3818898 0.0597798 0.1260287 0.1492836 0.1834297 0.1967331 0.2372298 0.2583902 0.2941305 0.3066869 0.3347873 0.3430909 0.3472016 0.4138180 0.4676262 0.4720010 0.5721946 0.7379126 0.8199886 0.8620786 0.9437315 0.9546735 1.0518684 1.1195898 1.1222258 1.1460270 1.1977247 1.2365752 1.2917550 1.3137901 1.3583388 1.3799615 1.5270356 1.5675030 1.5813847 1.6211299 1.7611886 1.8018242 1.8531090 1.8798248 1.9240855 1.9433089 1.9437331 1.9821656 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.28000 0.20000 60 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5258562 -3.5257546 -3.5212456 -3.5211422 -3.5182991 -3.5172791 -2.2577005 -2.2576259 -2.2567203 -2.2565961 -2.2565459 -2.2563536 -2.2562998 -2.2561341 -2.2548930 -2.2548040 -0.4458286 -0.3863059 0.0605969 0.1185171 0.1551084 0.1888803 0.1957960 0.2369521 0.2597666 0.2937748 0.3062730 0.3360041 0.3432234 0.3471525 0.4068004 0.4714283 0.4845609 0.5656708 0.7194027 0.8258590 0.8732314 0.9358874 0.9478845 1.0512935 1.1131849 1.1186469 1.1296515 1.1972899 1.2364109 1.3126679 1.3454196 1.3693334 1.3892164 1.5362625 1.5444033 1.5557926 1.6496587 1.7424213 1.8137020 1.8250587 1.8940567 1.9065263 1.9316010 1.9494147 1.9827722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 505.051 Mflops Seclr4(Backtransform (CPU)) : 0.020 190.625 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.28000 0.26667 61 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5258564 -3.5257546 -3.5212453 -3.5211415 -3.5182984 -3.5172787 -2.2576990 -2.2576180 -2.2567102 -2.2565974 -2.2565379 -2.2563171 -2.2562745 -2.2561042 -2.2548281 -2.2548063 -0.4414366 -0.3920382 0.0625175 0.1100508 0.1607168 0.1947555 0.1951310 0.2366941 0.2612569 0.2933994 0.3052690 0.3375413 0.3433910 0.3471181 0.4048318 0.4765184 0.4906488 0.5575279 0.7102383 0.8311477 0.8732989 0.9133370 0.9532949 1.0533595 1.1082326 1.1139464 1.1268034 1.2091218 1.2296991 1.2976951 1.3533427 1.4238992 1.4249358 1.4913965 1.5198894 1.5794906 1.6940375 1.7124644 1.7872759 1.8183291 1.8746943 1.8877808 1.9352930 1.9584570 1.9868333 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4018.459 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1506.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 412.150 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.28000 0.33333 62 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5258557 -3.5257530 -3.5212437 -3.5211407 -3.5182968 -3.5172764 -2.2577033 -2.2576111 -2.2566802 -2.2565060 -2.2564607 -2.2562681 -2.2562533 -2.2560709 -2.2548398 -2.2547067 -0.4360549 -0.3986888 0.0658166 0.1012062 0.1652455 0.1938102 0.2012641 0.2364992 0.2626000 0.2930889 0.3038030 0.3389815 0.3435553 0.3471097 0.4082729 0.4824969 0.4881242 0.5487046 0.7134151 0.8341538 0.8590556 0.8962186 0.9593433 1.0549232 1.0951233 1.1205223 1.1369903 1.2224550 1.2299364 1.2708483 1.3576764 1.4404341 1.4695424 1.4828396 1.5139130 1.6102979 1.6750862 1.7166301 1.7543562 1.8234196 1.8408635 1.8740438 1.9102798 1.9982852 1.9990766 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 488 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 488 128 allocate hpanel 0.5 MB dimensions 488 128 allocate spanelus 0.5 MB dimensions 488 128 allocate slen 0.5 MB dimensions 488 128 allocate x2 0.5 MB dimensions 488 128 allocate legendre 6.2 MB dimensions 488 13 128 allocate al,bl (row) 0.2 MB dimensions 488 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 488 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1936.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1291.270 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 499.846 Mflops Seclr4(Backtransform (CPU)) : 0.010 351.262 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.28000 0.40000 63 MATRIX SIZE 488 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5258551 -3.5257508 -3.5212435 -3.5211398 -3.5182965 -3.5172744 -2.2576401 -2.2575824 -2.2566393 -2.2565095 -2.2564332 -2.2562625 -2.2561401 -2.2560552 -2.2547112 -2.2546870 -0.4299830 -0.4057440 0.0705622 0.0924834 0.1683053 0.1930908 0.2061992 0.2363644 0.2636046 0.2928698 0.3023268 0.3399781 0.3436821 0.3471359 0.4161319 0.4787405 0.4884993 0.5405203 0.7280404 0.8185805 0.8537195 0.8841493 0.9648947 1.0551863 1.0836570 1.1282261 1.1558042 1.2178582 1.2480111 1.2546814 1.3427475 1.4049897 1.5063725 1.5196138 1.5549818 1.6339301 1.6380531 1.6928935 1.7387210 1.7986411 1.8303020 1.8609954 1.9219542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 490 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 490 128 allocate hpanel 0.5 MB dimensions 490 128 allocate spanelus 0.5 MB dimensions 490 128 allocate slen 0.5 MB dimensions 490 128 allocate x2 0.5 MB dimensions 490 128 allocate legendre 6.2 MB dimensions 490 13 128 allocate al,bl (row) 0.2 MB dimensions 490 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 490 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3921.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1307.211 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 490.204 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.28000 0.46667 64 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5258559 -3.5257514 -3.5212429 -3.5211399 -3.5182977 -3.5172748 -2.2576408 -2.2575604 -2.2566689 -2.2565122 -2.2564220 -2.2562881 -2.2561593 -2.2560718 -2.2547847 -2.2546939 -0.4242044 -0.4120589 0.0765573 0.0844168 0.1698155 0.1926941 0.2089477 0.2362932 0.2641304 0.2927604 0.3013788 0.3404421 0.3437384 0.3471654 0.4244367 0.4688206 0.4927231 0.5351040 0.7483138 0.7925352 0.8606052 0.8736347 0.9683628 1.0551214 1.0769580 1.1334095 1.1717533 1.2177005 1.2327155 1.2752820 1.3260238 1.3776934 1.5437902 1.5477413 1.5914123 1.6081401 1.6446684 1.6675043 1.7284950 1.7560144 1.8388940 1.8492023 1.9639435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 511.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.32000 0.00000 65 MATRIX SIZE 502 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5254974 -3.5253768 -3.5216222 -3.5214986 -3.5182174 -3.5173599 -2.2576303 -2.2575779 -2.2566865 -2.2565718 -2.2565681 -2.2563867 -2.2562625 -2.2561686 -2.2548566 -2.2548389 -0.4417214 -0.3782042 0.0747711 0.1216707 0.1230455 0.1785326 0.2012856 0.2456552 0.2514942 0.2959457 0.3026074 0.3304122 0.3332964 0.3403502 0.4210515 0.4304311 0.4755861 0.5720759 0.7843626 0.8193482 0.8516853 0.9577959 0.9611032 1.0828151 1.0991115 1.1121540 1.1873760 1.2073393 1.2271375 1.2315961 1.2906182 1.3292717 1.4137921 1.4733376 1.5661961 1.6620639 1.6772419 1.7711991 1.8207598 1.8552138 1.8553545 1.8867608 1.9837677 1.9864775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.751 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.32000 0.06667 66 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5254972 -3.5253766 -3.5216215 -3.5214980 -3.5182162 -3.5173598 -2.2576315 -2.2575752 -2.2566812 -2.2565690 -2.2565666 -2.2563477 -2.2562372 -2.2561242 -2.2548687 -2.2547718 -0.4411172 -0.3789767 0.0728446 0.1183807 0.1279512 0.1796354 0.2010871 0.2455454 0.2518243 0.2954820 0.3027522 0.3305986 0.3333160 0.3403357 0.4129665 0.4413724 0.4763654 0.5709784 0.7700279 0.8250521 0.8586995 0.9541486 0.9607276 1.0714764 1.1000080 1.1225306 1.1830856 1.1837370 1.2259693 1.2705726 1.3000809 1.3269092 1.3897891 1.5009482 1.5715127 1.6412682 1.6618315 1.7819922 1.8206193 1.8417766 1.8762278 1.8865628 1.9780006 1.9795663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2033.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 524.834 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.32000 0.13333 67 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5254953 -3.5253759 -3.5216216 -3.5214980 -3.5182162 -3.5173587 -2.2576269 -2.2575358 -2.2566767 -2.2565533 -2.2565527 -2.2563302 -2.2562544 -2.2561160 -2.2548689 -2.2547705 -0.4393240 -0.3812478 0.0686560 0.1128516 0.1370163 0.1825581 0.2005356 0.2452906 0.2526564 0.2943744 0.3027853 0.3311681 0.3333612 0.3402985 0.4054207 0.4570941 0.4786628 0.5677731 0.7449723 0.8308064 0.8720534 0.9423409 0.9599482 1.0595050 1.0999084 1.1353583 1.1543700 1.1797381 1.2421371 1.3178972 1.3224131 1.3237512 1.3563255 1.5437059 1.5866807 1.5988412 1.6307618 1.7721217 1.8218998 1.8389491 1.8939362 1.9017565 1.9677211 1.9687309 1.9973248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.587 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.32000 0.20000 68 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5254950 -3.5253753 -3.5216222 -3.5214986 -3.5182165 -3.5173583 -2.2576304 -2.2575324 -2.2566795 -2.2565409 -2.2564717 -2.2563194 -2.2562599 -2.2561103 -2.2548562 -2.2547509 -0.4364003 -0.3848756 0.0646054 0.1054666 0.1478624 0.1865241 0.1997363 0.2450126 0.2537476 0.2930552 0.3021782 0.3320067 0.3334227 0.3402581 0.4025818 0.4719869 0.4823775 0.5627149 0.7214035 0.8354703 0.8769887 0.9250552 0.9595675 1.0587051 1.0937175 1.1342250 1.1463082 1.1857534 1.2555208 1.3157357 1.3237327 1.3552266 1.3813691 1.5513771 1.5532655 1.6117866 1.6289761 1.7387795 1.7913806 1.8571477 1.9103147 1.9201514 1.9596257 1.9604688 1.9886057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1997.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1497.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 371.545 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.32000 0.26667 69 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5254950 -3.5253754 -3.5216219 -3.5214968 -3.5182158 -3.5173578 -2.2575578 -2.2575149 -2.2566609 -2.2565327 -2.2564773 -2.2562770 -2.2562407 -2.2560751 -2.2547893 -2.2547460 -0.4324485 -0.3896356 0.0620343 0.0970901 0.1583451 0.1909349 0.1988514 0.2447882 0.2548822 0.2918078 0.3007946 0.3329162 0.3334970 0.3402479 0.4051640 0.4825477 0.4873136 0.5562426 0.7048869 0.8390807 0.8638748 0.9123187 0.9602071 1.0649148 1.0817714 1.1306546 1.1533036 1.2034359 1.2531791 1.2904989 1.3382389 1.3911344 1.4386863 1.5038538 1.5238397 1.6388885 1.6725143 1.6972567 1.7549457 1.8668703 1.8965131 1.9366183 1.9498452 1.9724118 1.9737600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 490 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 490 128 allocate hpanel 0.5 MB dimensions 490 128 allocate spanelus 0.5 MB dimensions 490 128 allocate slen 0.5 MB dimensions 490 128 allocate x2 0.5 MB dimensions 490 128 allocate legendre 6.2 MB dimensions 490 13 128 allocate al,bl (row) 0.2 MB dimensions 490 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 490 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1307.211 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 490.204 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.32000 0.33333 70 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5254974 -3.5253748 -3.5216194 -3.5214962 -3.5182141 -3.5173568 -2.2575855 -2.2575249 -2.2566694 -2.2565098 -2.2564549 -2.2562718 -2.2562392 -2.2560669 -2.2548080 -2.2546695 -0.4276288 -0.3952283 0.0614667 0.0885603 0.1668663 0.1953325 0.1980426 0.2446363 0.2558776 0.2908042 0.2989501 0.3335602 0.3336481 0.3402744 0.4130280 0.4852444 0.4930724 0.5490149 0.6998002 0.8260448 0.8546577 0.9033510 0.9619865 1.0684810 1.0699277 1.1433715 1.1590810 1.2286712 1.2424382 1.2702902 1.3515802 1.4288553 1.4595199 1.4858207 1.5149741 1.6527963 1.6641480 1.7006467 1.7369880 1.8686128 1.8750568 1.9192572 1.9267158 1.9612592 1.9940310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1984.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1323.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 481.194 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.32000 0.40000 71 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5254983 -3.5253736 -3.5216207 -3.5214965 -3.5182139 -3.5173556 -2.2576144 -2.2575197 -2.2566864 -2.2565276 -2.2564783 -2.2563456 -2.2561776 -2.2560767 -2.2546985 -2.2546640 -0.4222161 -0.4012450 0.0629599 0.0806284 0.1725627 0.1974194 0.1991035 0.2445365 0.2566038 0.2901033 0.2972096 0.3335997 0.3341222 0.3402881 0.4249149 0.4792340 0.4988720 0.5420680 0.7074936 0.7956798 0.8612874 0.8932650 0.9643248 1.0573602 1.0725288 1.1599985 1.1676928 1.2345651 1.2544329 1.2567905 1.3473366 1.4155067 1.4730259 1.4960401 1.5655220 1.6075240 1.6563760 1.7079505 1.7521949 1.8308134 1.8835426 1.9066131 1.9152895 1.9603613 1.9907051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 491 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 491 128 allocate hpanel 0.5 MB dimensions 491 128 allocate spanelus 0.5 MB dimensions 491 128 allocate slen 0.5 MB dimensions 491 128 allocate x2 0.5 MB dimensions 491 128 allocate legendre 6.2 MB dimensions 491 13 128 allocate al,bl (row) 0.2 MB dimensions 491 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 491 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1972.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1315.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 509.122 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.32000 0.46667 72 MATRIX SIZE 491 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5254977 -3.5253732 -3.5216208 -3.5214965 -3.5182155 -3.5173553 -2.2576156 -2.2575219 -2.2566628 -2.2565299 -2.2564598 -2.2563535 -2.2561446 -2.2560871 -2.2547705 -2.2546778 -0.4170598 -0.4067318 0.0659197 0.0743465 0.1753227 0.1970883 0.2013308 0.2444902 0.2569955 0.2897645 0.2961414 0.3336315 0.3343354 0.3403062 0.4370731 0.4691960 0.5030167 0.5373029 0.7230309 0.7684201 0.8708419 0.8822994 0.9660580 1.0509774 1.0739412 1.1621331 1.1840441 1.2345773 1.2426232 1.2797288 1.3346812 1.3867846 1.5121045 1.5144546 1.5634275 1.5980290 1.6545556 1.7020923 1.7611551 1.7957495 1.8929049 1.9042065 1.9325831 1.9644502 1.9886902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.500 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.36000 0.00000 73 MATRIX SIZE 500 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5251082 -3.5249689 -3.5220286 -3.5218866 -3.5181270 -3.5174468 -2.2575227 -2.2575201 -2.2567911 -2.2565850 -2.2565679 -2.2563291 -2.2562784 -2.2561329 -2.2548473 -2.2547433 -0.4313075 -0.3795492 0.0909040 0.1066331 0.1095639 0.1779121 0.2055345 0.2456158 0.2543517 0.2972734 0.2997671 0.3233843 0.3262012 0.3333000 0.4101518 0.4178523 0.4873203 0.5649091 0.7972291 0.8372619 0.8611333 0.9410157 0.9826447 1.0799190 1.0824664 1.0837553 1.1691223 1.2293854 1.2401045 1.2564726 1.2654420 1.3720284 1.3855026 1.4525096 1.6300604 1.6855467 1.6999412 1.7781865 1.7904230 1.8528091 1.8575938 1.8855873 1.9201668 1.9794962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.36000 0.06667 74 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5251078 -3.5249683 -3.5220285 -3.5218866 -3.5181270 -3.5174469 -2.2575239 -2.2575187 -2.2567808 -2.2565827 -2.2564715 -2.2563177 -2.2563041 -2.2561132 -2.2548579 -2.2547490 -0.4307820 -0.3801287 0.0837056 0.1059202 0.1168094 0.1790940 0.2053751 0.2457827 0.2543365 0.2963522 0.3001028 0.3234011 0.3263224 0.3332866 0.4043394 0.4274948 0.4880517 0.5641596 0.7834199 0.8393052 0.8691404 0.9369073 0.9806945 1.0586078 1.0828094 1.1117760 1.1671570 1.1954814 1.2619828 1.2662232 1.2854869 1.3489125 1.3888183 1.4740523 1.6350515 1.6624676 1.6832771 1.7850740 1.7867940 1.8508203 1.8618734 1.8980007 1.9174698 1.9853871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2033.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1743.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 493.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 184.512 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.36000 0.13333 75 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5251072 -3.5249679 -3.5220286 -3.5218866 -3.5181270 -3.5174456 -2.2575218 -2.2575074 -2.2567779 -2.2565560 -2.2564740 -2.2563040 -2.2562993 -2.2561135 -2.2548532 -2.2547412 -0.4292256 -0.3818412 0.0734341 0.1005131 0.1309164 0.1821424 0.2049240 0.2462433 0.2542686 0.2945995 0.3001051 0.3234080 0.3266694 0.3332560 0.4004068 0.4425601 0.4901901 0.5619425 0.7567597 0.8422509 0.8787228 0.9259253 0.9759986 1.0496387 1.0803245 1.1406688 1.1643845 1.1686758 1.2701498 1.2903317 1.3085434 1.3431849 1.3821142 1.5166966 1.6176886 1.6398968 1.6572506 1.7632728 1.7746462 1.8679876 1.8744120 1.9132506 1.9194936 1.9954159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.174 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.36000 0.20000 76 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5251071 -3.5249678 -3.5220285 -3.5218865 -3.5181271 -3.5174455 -2.2575213 -2.2575022 -2.2567763 -2.2565505 -2.2564797 -2.2563180 -2.2562800 -2.2561122 -2.2548445 -2.2547305 -0.4266973 -0.3846031 0.0648472 0.0928371 0.1454709 0.1860621 0.2042727 0.2469224 0.2541462 0.2927432 0.2991571 0.3234173 0.3271409 0.3332314 0.4015669 0.4585249 0.4936299 0.5583705 0.7293057 0.8450084 0.8704776 0.9181772 0.9708058 1.0548312 1.0711675 1.1429129 1.1640200 1.1817398 1.2726946 1.2948025 1.3221379 1.3686488 1.3971353 1.5493716 1.5684999 1.6190387 1.6751752 1.7213406 1.7513792 1.8614769 1.9053199 1.9255924 1.9364433 1.9936746 1.9986057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2009.230 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1339.486 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 518.511 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.36000 0.26667 77 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5251058 -3.5249683 -3.5220271 -3.5218853 -3.5181258 -3.5174456 -2.2575038 -2.2574677 -2.2567626 -2.2565014 -2.2564953 -2.2563117 -2.2562228 -2.2560998 -2.2548030 -2.2547292 -0.4232983 -0.3882758 0.0586986 0.0842628 0.1588367 0.1900222 0.2035420 0.2477162 0.2539721 0.2910683 0.2973886 0.3234285 0.3276174 0.3332411 0.4080318 0.4724443 0.4981639 0.5536661 0.7065590 0.8347453 0.8582987 0.9155331 0.9667569 1.0578615 1.0640895 1.1401201 1.1721587 1.2049485 1.2612122 1.3077201 1.3562943 1.3584178 1.4544947 1.5194059 1.5314963 1.6491714 1.6748250 1.6962600 1.7249405 1.8556242 1.9192794 1.9221110 1.9718366 1.9747110 1.9962739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2009.230 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1339.486 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 502.307 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.36000 0.33333 78 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5251056 -3.5249675 -3.5220278 -3.5218859 -3.5181256 -3.5174442 -2.2575142 -2.2574747 -2.2567603 -2.2565039 -2.2564797 -2.2563518 -2.2562442 -2.2560914 -2.2548062 -2.2546446 -0.4191820 -0.3926587 0.0551762 0.0758544 0.1698289 0.1934955 0.2028745 0.2485059 0.2537405 0.2897029 0.2952971 0.3234344 0.3279852 0.3332512 0.4192225 0.4804852 0.5034173 0.5482295 0.6932470 0.8034214 0.8631872 0.9105696 0.9645143 1.0444260 1.0689182 1.1544533 1.1675294 1.2341960 1.2601450 1.3171803 1.3493674 1.3976168 1.4723730 1.4898032 1.5253766 1.6271250 1.6690136 1.7021632 1.7425445 1.8512758 1.9062852 1.9285215 1.9485014 1.9552096 1.9771438 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1339.486 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1506.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 502.307 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.36000 0.40000 79 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5251072 -3.5249659 -3.5220291 -3.5218877 -3.5181250 -3.5174427 -2.2575471 -2.2574620 -2.2567545 -2.2566228 -2.2564904 -2.2563812 -2.2561620 -2.2560808 -2.2546866 -2.2546760 -0.4145943 -0.3974588 0.0541695 0.0685168 0.1775258 0.1961569 0.2023606 0.2491699 0.2534946 0.2887726 0.2934364 0.3234423 0.3282267 0.3332673 0.4338332 0.4795657 0.5086963 0.5427928 0.6927161 0.7707460 0.8716273 0.9023427 0.9638800 1.0336492 1.0714513 1.1519757 1.1827292 1.2654329 1.2680156 1.3105257 1.3469453 1.4277661 1.4409375 1.4809287 1.5709607 1.5801540 1.6459920 1.7336928 1.7750890 1.8423858 1.8838037 1.9275321 1.9340433 1.9374336 1.9686248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1331.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1497.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 499.263 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.726 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.36000 0.46667 80 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5251065 -3.5249654 -3.5220292 -3.5218879 -3.5181266 -3.5174423 -2.2575468 -2.2574623 -2.2567116 -2.2566339 -2.2564755 -2.2563904 -2.2561226 -2.2560898 -2.2547699 -2.2546730 -0.4102365 -0.4019340 0.0549695 0.0634340 0.1814159 0.1976619 0.2020889 0.2495730 0.2533277 0.2883185 0.2923226 0.3234512 0.3283393 0.3332775 0.4486514 0.4712390 0.5124984 0.5389043 0.7023247 0.7444862 0.8815627 0.8921972 0.9640112 1.0275785 1.0734866 1.1437985 1.2014461 1.2797762 1.2906889 1.2984534 1.3387660 1.3983821 1.4803329 1.4854552 1.5364234 1.5789324 1.6688932 1.7237415 1.7998686 1.8291743 1.8889394 1.9188472 1.9322364 1.9464207 1.9591945 1.9717247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1235.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.40000 0.00000 81 MATRIX SIZE 498 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5246925 -3.5245378 -3.5224573 -3.5223009 -3.5180330 -3.5175397 -2.2574917 -2.2574653 -2.2567569 -2.2566076 -2.2564230 -2.2563535 -2.2562885 -2.2560941 -2.2548266 -2.2547425 -0.4208556 -0.3824778 0.0942411 0.0976019 0.1090775 0.1744106 0.2103313 0.2395092 0.2635497 0.2983532 0.2984378 0.3133237 0.3216662 0.3265232 0.4025410 0.4078214 0.4994849 0.5563668 0.8135860 0.8542893 0.8704571 0.9207114 1.0037552 1.0598173 1.0634920 1.0694642 1.1568952 1.2244948 1.2496545 1.2509891 1.3255613 1.3598228 1.3778957 1.4754688 1.6931717 1.7095824 1.7105143 1.7352541 1.7836275 1.8384832 1.8616310 1.8680155 1.8779351 1.9990575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1372.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.40000 0.06667 82 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5246915 -3.5245376 -3.5224582 -3.5223025 -3.5180334 -3.5175378 -2.2574869 -2.2574605 -2.2567596 -2.2565733 -2.2565080 -2.2563119 -2.2563022 -2.2561103 -2.2548554 -2.2547336 -0.4204284 -0.3828587 0.0851638 0.0955069 0.1190388 0.1759295 0.2102051 0.2396227 0.2635058 0.2969244 0.2990746 0.3133158 0.3217320 0.3265161 0.3990533 0.4158431 0.5001196 0.5559402 0.8002188 0.8531369 0.8777510 0.9166074 0.9999575 1.0437083 1.0686609 1.0911082 1.1575297 1.2098730 1.2344795 1.2906122 1.3276267 1.3312455 1.4114382 1.4771532 1.6843922 1.6898744 1.7067417 1.7274894 1.7810347 1.8470700 1.8544243 1.8598047 1.9090579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1534.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 467.670 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.40000 0.13333 83 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5246919 -3.5245380 -3.5224564 -3.5223019 -3.5180324 -3.5175383 -2.2574881 -2.2574680 -2.2567644 -2.2565618 -2.2565448 -2.2563334 -2.2562686 -2.2561307 -2.2548327 -2.2547391 -0.4191664 -0.3839908 0.0730067 0.0894597 0.1342388 0.1797915 0.2098573 0.2399592 0.2634032 0.2950595 0.2987003 0.3132967 0.3218962 0.3265146 0.3986532 0.4294248 0.5019883 0.5546600 0.7725346 0.8533112 0.8766032 0.9119493 0.9912367 1.0433807 1.0628962 1.1234028 1.1657809 1.1769778 1.2588339 1.2816034 1.3263243 1.3610543 1.4330344 1.4965082 1.6377926 1.6582402 1.7167412 1.7183883 1.7463983 1.8312323 1.8624756 1.8933163 1.9404386 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 499.014 Mflops Seclr4(Backtransform (CPU)) : 0.010 365.806 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.40000 0.20000 84 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5246924 -3.5245386 -3.5224563 -3.5223018 -3.5180321 -3.5175386 -2.2574838 -2.2574644 -2.2567523 -2.2565989 -2.2565088 -2.2563560 -2.2562449 -2.2561471 -2.2548017 -2.2547514 -0.4171273 -0.3858414 0.0625440 0.0812373 0.1493601 0.1846244 0.2093536 0.2404370 0.2632502 0.2930877 0.2973055 0.3132693 0.3221169 0.3264993 0.4033989 0.4452480 0.5049648 0.5525327 0.7422574 0.8440708 0.8647581 0.9146273 0.9816408 1.0509914 1.0552039 1.1470703 1.1587438 1.1854548 1.2584217 1.2907177 1.3331240 1.4145472 1.4279208 1.5346189 1.5873655 1.6221934 1.6995255 1.7031721 1.7373889 1.8091765 1.8655087 1.9387749 1.9625016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.003 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.40000 0.26667 85 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5246914 -3.5245377 -3.5224578 -3.5223027 -3.5180326 -3.5175374 -2.2574935 -2.2574364 -2.2567133 -2.2566235 -2.2565161 -2.2564097 -2.2562184 -2.2561399 -2.2547592 -2.2547227 -0.4144095 -0.3883470 0.0544907 0.0723808 0.1630754 0.1892799 0.2087971 0.2409697 0.2630639 0.2912519 0.2952664 0.3132405 0.3223494 0.3264961 0.4130083 0.4610184 0.5088433 0.5496222 0.7146966 0.8133223 0.8675746 0.9163732 0.9735292 1.0367300 1.0651492 1.1493678 1.1620089 1.2133367 1.2570897 1.3270068 1.3414197 1.4134759 1.4714406 1.5371266 1.5389021 1.6287422 1.6502260 1.6792009 1.7605496 1.7964407 1.8613548 1.9692654 1.9918189 1.9945485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1347.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 505.364 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.40000 0.33333 86 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5246913 -3.5245375 -3.5224578 -3.5223021 -3.5180310 -3.5175371 -2.2574800 -2.2574366 -2.2567038 -2.2566417 -2.2564701 -2.2564105 -2.2562300 -2.2560840 -2.2547656 -2.2546308 -0.4111552 -0.3914029 0.0491023 0.0640564 0.1744429 0.1930334 0.2082770 0.2414764 0.2628825 0.2897528 0.2930799 0.3132197 0.3225269 0.3265046 0.4266665 0.4733676 0.5132826 0.5460864 0.6942416 0.7788780 0.8743477 0.9146398 0.9678242 1.0233886 1.0666490 1.1434507 1.1751892 1.2458923 1.2766002 1.3503125 1.3662427 1.3964261 1.4889474 1.4968734 1.5380383 1.6010318 1.6463874 1.6818628 1.7788500 1.7968244 1.8576304 1.9527106 1.9808767 1.9821374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1198.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 499.263 Mflops Seclr4(Backtransform (CPU)) : 0.020 182.287 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.40000 0.40000 87 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5246910 -3.5245359 -3.5224581 -3.5223022 -3.5180307 -3.5175355 -2.2574706 -2.2574284 -2.2567034 -2.2566515 -2.2564718 -2.2564182 -2.2561332 -2.2560929 -2.2546639 -2.2546422 -0.4075749 -0.3948314 0.0463638 0.0571978 0.1826869 0.1954980 0.2078864 0.2418641 0.2627404 0.2887122 0.2912289 0.3132015 0.3226591 0.3265095 0.4428065 0.4782290 0.5176942 0.5423730 0.6851671 0.7466894 0.8827311 0.9094152 0.9645897 1.0130865 1.0661481 1.1284918 1.2017886 1.2797848 1.3008214 1.3548692 1.3785121 1.4072070 1.4449969 1.4757633 1.5534341 1.5664961 1.6444799 1.7260360 1.7866158 1.8025689 1.8643649 1.9032649 1.9609750 1.9899257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3969.850 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1190.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 496.231 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.40000 0.46667 88 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5246891 -3.5245358 -3.5224581 -3.5223023 -3.5180323 -3.5175352 -2.2574534 -2.2574051 -2.2566998 -2.2566482 -2.2564694 -2.2564191 -2.2561297 -2.2560992 -2.2547271 -2.2546499 -0.4042066 -0.3981182 0.0457684 0.0528654 0.1871281 0.1965956 0.2076728 0.2420773 0.2626575 0.2882052 0.2901433 0.3131947 0.3227302 0.3265148 0.4585088 0.4738469 0.5208676 0.5395758 0.6877763 0.7224104 0.8917929 0.9017243 0.9632922 1.0074006 1.0668108 1.1182429 1.2223777 1.3073293 1.3228561 1.3446166 1.3678736 1.4122182 1.4464540 1.4677300 1.5110905 1.5600237 1.6849279 1.7335267 1.7903814 1.8045592 1.8832043 1.8860970 1.9408427 1.9476461 1.9978219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1984.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1701.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 496.231 Mflops Seclr4(Backtransform (CPU)) : 0.010 363.096 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.44000 0.00000 89 MATRIX SIZE 492 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5242544 -3.5240918 -3.5229002 -3.5227372 -3.5179347 -3.5176341 -2.2574154 -2.2573574 -2.2565672 -2.2565652 -2.2565119 -2.2563633 -2.2562472 -2.2561246 -2.2547570 -2.2547338 -0.4107928 -0.3871544 0.0864118 0.0896383 0.1256756 0.1671238 0.2155965 0.2333251 0.2731111 0.2983836 0.2993767 0.3031703 0.3177860 0.3206872 0.3979478 0.4009172 0.5118046 0.5465510 0.8325897 0.8686822 0.8781540 0.8988123 1.0227797 1.0422628 1.0465072 1.0591125 1.1524935 1.1959749 1.2643308 1.2694158 1.3351540 1.3563144 1.3963960 1.5235586 1.6547489 1.7336840 1.7340567 1.7528790 1.7836989 1.7999910 1.8425842 1.8617898 1.8685226 1.9722088 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2046.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1227.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 528.015 Mflops Seclr4(Backtransform (CPU)) : 0.020 185.257 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.44000 0.06667 90 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5242550 -3.5240922 -3.5229016 -3.5227377 -3.5179366 -3.5176353 -2.2574353 -2.2573650 -2.2565859 -2.2565750 -2.2565641 -2.2563911 -2.2562661 -2.2561509 -2.2548332 -2.2547337 -0.4104854 -0.3873393 0.0812498 0.0870353 0.1315262 0.1692085 0.2155080 0.2333802 0.2730736 0.2976128 0.2991997 0.3031535 0.3178040 0.3206689 0.3968521 0.4069243 0.5123084 0.5464145 0.8196317 0.8650162 0.8802107 0.8977615 1.0173551 1.0359206 1.0564700 1.0689638 1.1565170 1.2059274 1.2266154 1.2861013 1.3295613 1.3849686 1.4054510 1.5212669 1.6521304 1.7068819 1.7172030 1.7556129 1.7687207 1.8039581 1.8363025 1.8668922 1.9033791 1.9712401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1347.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1516.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 808.582 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.537 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.00000 0.44000 0.13333 91 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5242561 -3.5240924 -3.5229008 -3.5227369 -3.5179340 -3.5176346 -2.2574432 -2.2574043 -2.2566595 -2.2566051 -2.2565020 -2.2563760 -2.2562019 -2.2561482 -2.2547939 -2.2547046 -0.4095817 -0.3878964 0.0709716 0.0803039 0.1437792 0.1744485 0.2152754 0.2335608 0.2729911 0.2960134 0.2982520 0.3031184 0.3178487 0.3206714 0.3997980 0.4183823 0.5137869 0.5459895 0.7914311 0.8535322 0.8731057 0.9031286 1.0054619 1.0460441 1.0471434 1.0997950 1.1714467 1.1927004 1.2300759 1.2563303 1.3719773 1.3981132 1.4468590 1.5163819 1.6430794 1.6590561 1.6830407 1.7258881 1.7636467 1.7942262 1.8314095 1.9080971 1.9471494 1.9735457 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.44000 0.20000 92 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5242562 -3.5240927 -3.5229018 -3.5227374 -3.5179351 -3.5176351 -2.2574576 -2.2574063 -2.2566704 -2.2566290 -2.2565137 -2.2564175 -2.2562254 -2.2561527 -2.2547672 -2.2547330 -0.4081371 -0.3888312 0.0605313 0.0715226 0.1571901 0.1809073 0.2149308 0.2338039 0.2728561 0.2941015 0.2965039 0.3030673 0.3179269 0.3206704 0.4076470 0.4330845 0.5161073 0.5452132 0.7592372 0.8241760 0.8745611 0.9085598 0.9925769 1.0331985 1.0637399 1.1257860 1.1715594 1.1963991 1.2335517 1.2616445 1.3936203 1.4358423 1.4782018 1.5238545 1.6078564 1.6217390 1.6552101 1.6760950 1.7620002 1.7757020 1.8377928 1.9567790 1.9816290 1.9851392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4042.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1516.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 505.364 Mflops Seclr4(Backtransform (CPU)) : 0.020 177.643 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.44000 0.26667 93 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5242564 -3.5240926 -3.5229016 -3.5227366 -3.5179339 -3.5176343 -2.2574590 -2.2574068 -2.2566943 -2.2566256 -2.2564940 -2.2564263 -2.2561922 -2.2561388 -2.2547269 -2.2547127 -0.4062409 -0.3901416 0.0516918 0.0624493 0.1696227 0.1870660 0.2145611 0.2340790 0.2727128 0.2922311 0.2943494 0.3030082 0.3180124 0.3206730 0.4198319 0.4493150 0.5190755 0.5440308 0.7281897 0.7895702 0.8795609 0.9121491 0.9813619 1.0185458 1.0730796 1.1319629 1.1723527 1.2277638 1.2360999 1.2975973 1.3999663 1.4729687 1.4881080 1.5427642 1.5569011 1.6129126 1.6254648 1.6376192 1.7419256 1.7700906 1.8545207 1.9899711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1997.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1711.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 469.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 358.497 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.44000 0.33333 94 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5242562 -3.5240907 -3.5229023 -3.5227363 -3.5179327 -3.5176333 -2.2574419 -2.2573983 -2.2567008 -2.2566470 -2.2564714 -2.2564473 -2.2561341 -2.2560740 -2.2547441 -2.2546145 -0.4040157 -0.3918066 0.0451500 0.0542989 0.1799620 0.1920044 0.2142062 0.2343302 0.2725740 0.2906326 0.2922115 0.3029576 0.3180821 0.3206801 0.4351778 0.4643973 0.5223884 0.5424265 0.7021651 0.7552791 0.8861963 0.9136108 0.9728941 1.0056577 1.0700739 1.1201041 1.1942236 1.2617752 1.2628331 1.3364444 1.4038068 1.4581743 1.5025678 1.5078580 1.5484107 1.5756810 1.6267015 1.6570614 1.7301808 1.7608501 1.8785186 1.9700490 1.9918393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1331.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1497.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 614.478 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.44000 0.40000 95 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5242560 -3.5240908 -3.5229026 -3.5227364 -3.5179327 -3.5176324 -2.2574400 -2.2574018 -2.2567018 -2.2566594 -2.2564799 -2.2564482 -2.2561173 -2.2561008 -2.2546476 -2.2546368 -0.4016272 -0.3937573 0.0411651 0.0479466 0.1875168 0.1952112 0.2139368 0.2345211 0.2724599 0.2894875 0.2904822 0.3029168 0.3181400 0.3206795 0.4517532 0.4744120 0.5255928 0.5405499 0.6853995 0.7248998 0.8936790 0.9124013 0.9674774 0.9960681 1.0649639 1.1049622 1.2235424 1.2924853 1.2989192 1.3767771 1.4014957 1.4438453 1.4625813 1.4760258 1.5280313 1.5537926 1.6541791 1.7083939 1.7283120 1.7505897 1.9032700 1.9123522 1.9732334 1.9916591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1372.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.44000 0.46667 96 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5242581 -3.5240916 -3.5229027 -3.5227365 -3.5179343 -3.5176343 -2.2574315 -2.2574197 -2.2567203 -2.2566863 -2.2564908 -2.2564768 -2.2561564 -2.2561137 -2.2547215 -2.2547092 -0.3994336 -0.3957123 0.0395671 0.0442214 0.1917119 0.1965517 0.2137851 0.2346141 0.2723927 0.2889111 0.2894646 0.3028866 0.3181410 0.3206741 0.4663231 0.4755542 0.5278489 0.5390115 0.6805933 0.7035565 0.9008920 0.9085645 0.9649336 0.9909001 1.0627634 1.0949979 1.2455731 1.3146088 1.3287329 1.3922432 1.4135438 1.4282335 1.4353589 1.4597737 1.4875624 1.5445654 1.6996515 1.7301394 1.7335011 1.7488747 1.8810931 1.9026974 1.9450565 1.9732102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1323.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1488.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 496.231 Mflops Seclr4(Backtransform (CPU)) : 0.010 363.096 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.48000 0.00000 97 MATRIX SIZE 492 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5238065 -3.5236385 -3.5233531 -3.5231849 -3.5178347 -3.5177337 -2.2573951 -2.2573519 -2.2565761 -2.2565667 -2.2564979 -2.2563961 -2.2562185 -2.2561521 -2.2547550 -2.2547269 -0.4015624 -0.3935752 0.0832417 0.0844958 0.1418036 0.1560039 0.2212495 0.2271963 0.2829676 0.2930202 0.2992495 0.2997771 0.3157344 0.3167068 0.3961436 0.3970889 0.5239707 0.5356596 0.8534121 0.8738604 0.8807478 0.8818949 1.0334876 1.0352316 1.0380721 1.0495113 1.1577164 1.1728472 1.2782937 1.2835964 1.3225347 1.3333714 1.4664953 1.5263633 1.6435521 1.6947500 1.7563567 1.7745823 1.7764410 1.7950878 1.8575492 1.8604598 1.8653452 1.9198783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3969.850 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1488.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 512.239 Mflops Seclr4(Backtransform (CPU)) : 0.010 363.096 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.48000 0.06667 98 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5238069 -3.5236387 -3.5233526 -3.5231846 -3.5178344 -3.5177338 -2.2573963 -2.2573494 -2.2565968 -2.2565589 -2.2564612 -2.2564336 -2.2561915 -2.2561645 -2.2547511 -2.2547247 -0.4013978 -0.3935764 0.0794926 0.0814593 0.1458233 0.1588972 0.2212102 0.2272053 0.2829464 0.2929995 0.2986968 0.2993335 0.3157397 0.3167145 0.3974999 0.4008546 0.5243044 0.5357792 0.8406612 0.8609357 0.8809498 0.8882787 1.0321815 1.0382282 1.0447994 1.0501778 1.1649665 1.1821024 1.2456561 1.2663507 1.3467941 1.3686468 1.4680788 1.5265794 1.6384322 1.6858274 1.7293564 1.7506088 1.7722450 1.7902023 1.8644512 1.8775109 1.8907426 1.9200319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1380.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 552.229 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.48000 0.13333 99 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5238077 -3.5236395 -3.5233532 -3.5231854 -3.5178357 -3.5177363 -2.2574082 -2.2573599 -2.2566197 -2.2565824 -2.2565128 -2.2564805 -2.2562265 -2.2562021 -2.2548119 -2.2547458 -0.4009209 -0.3935906 0.0708278 0.0739082 0.1552441 0.1660007 0.2210900 0.2272202 0.2828703 0.2929420 0.2972544 0.2980315 0.3157513 0.3167273 0.4035198 0.4097284 0.5252635 0.5361031 0.8125071 0.8344474 0.8831075 0.8940401 1.0190147 1.0326735 1.0579617 1.0768455 1.1849819 1.2050318 1.2113404 1.2326356 1.3955719 1.4159982 1.4746017 1.5274210 1.6243384 1.6619141 1.6811373 1.7036681 1.7598290 1.7726185 1.8694177 1.9228701 1.9255072 1.9371866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1331.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 515.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 364.573 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.48000 0.20000 100 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5238069 -3.5236389 -3.5233542 -3.5231850 -3.5178342 -3.5177333 -2.2574275 -2.2573552 -2.2566286 -2.2565829 -2.2564617 -2.2564255 -2.2561796 -2.2561627 -2.2547131 -2.2546764 -0.4001775 -0.3936478 0.0609120 0.0645684 0.1662684 0.1746046 0.2209372 0.2272620 0.2827719 0.2928745 0.2953676 0.2961490 0.3157851 0.3167312 0.4140986 0.4226136 0.5267427 0.5365434 0.7792659 0.8013535 0.8869062 0.8988251 1.0043684 1.0177464 1.0799555 1.1015496 1.1894997 1.2103277 1.2135247 1.2356190 1.4404174 1.4559759 1.4959087 1.5312802 1.6045499 1.6297049 1.6302900 1.6526285 1.7406075 1.7490643 1.8849435 1.9393947 1.9719165 1.9837915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 491 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 491 128 allocate hpanel 0.5 MB dimensions 491 128 allocate spanelus 0.5 MB dimensions 491 128 allocate slen 0.5 MB dimensions 491 128 allocate x2 0.5 MB dimensions 491 128 allocate legendre 6.2 MB dimensions 491 13 128 allocate al,bl (row) 0.2 MB dimensions 491 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 491 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3945.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1315.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 493.212 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.48000 0.26667 101 MATRIX SIZE 491 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5238064 -3.5236388 -3.5233544 -3.5231850 -3.5178342 -3.5177334 -2.2573790 -2.2573489 -2.2565947 -2.2565824 -2.2564760 -2.2564416 -2.2561673 -2.2561531 -2.2546718 -2.2546679 -0.3992416 -0.3937932 0.0517883 0.0553951 0.1766682 0.1827846 0.2207548 0.2272963 0.2826567 0.2927953 0.2933931 0.2940333 0.3158180 0.3167401 0.4282896 0.4382175 0.5285443 0.5369473 0.7458635 0.7666605 0.8919380 0.9033783 0.9911028 1.0033790 1.0881605 1.1086179 1.1914850 1.2131737 1.2472459 1.2707864 1.4563350 1.4878979 1.5233144 1.5459325 1.5784067 1.5932441 1.6013636 1.6046704 1.7178218 1.7294455 1.9067274 1.9569731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 490 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 490 128 allocate hpanel 0.5 MB dimensions 490 128 allocate spanelus 0.5 MB dimensions 490 128 allocate slen 0.5 MB dimensions 490 128 allocate x2 0.5 MB dimensions 490 128 allocate legendre 6.2 MB dimensions 490 13 128 allocate al,bl (row) 0.2 MB dimensions 490 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 490 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3921.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1307.211 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 490.204 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.48000 0.33333 102 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5238081 -3.5236373 -3.5233544 -3.5231835 -3.5178342 -3.5177326 -2.2573557 -2.2573502 -2.2565944 -2.2565866 -2.2564732 -2.2564558 -2.2560967 -2.2560744 -2.2546881 -2.2546456 -0.3982040 -0.3940707 0.0444839 0.0475717 0.1852777 0.1894589 0.2205882 0.2273257 0.2825578 0.2916256 0.2920530 0.2927211 0.3158198 0.3167424 0.4445700 0.4545057 0.5304438 0.5371868 0.7158146 0.7339023 0.8976870 0.9074355 0.9805638 0.9913949 1.0809942 1.0983372 1.2160021 1.2391852 1.2841111 1.3088694 1.4575784 1.4903286 1.5169319 1.5287257 1.5460734 1.5514331 1.6184658 1.6321911 1.7002789 1.7134062 1.9304018 1.9722723 1.9911106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1339.486 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1722.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 382.710 Mflops Seclr4(Backtransform (CPU)) : 0.020 183.027 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.48000 0.40000 103 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5238091 -3.5236384 -3.5233553 -3.5231842 -3.5178329 -3.5177325 -2.2573673 -2.2573635 -2.2566502 -2.2566185 -2.2564923 -2.2564811 -2.2561575 -2.2561199 -2.2545942 -2.2545831 -0.3971709 -0.3945077 0.0395311 0.0418415 0.1914428 0.1940323 0.2204410 0.2273339 0.2824580 0.2903070 0.2905338 0.2926460 0.3158339 0.3167507 0.4604075 0.4682281 0.5321367 0.5371491 0.6929281 0.7065543 0.9033521 0.9101617 0.9733758 0.9828275 1.0712687 1.0851463 1.2470166 1.2709065 1.3219655 1.3481332 1.4470024 1.4713268 1.4824245 1.5009342 1.5042840 1.5359433 1.6687405 1.6823327 1.6950559 1.7019327 1.9277603 1.9404714 1.9636035 1.9886272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2009.230 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1506.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 502.307 Mflops Seclr4(Backtransform (CPU)) : 0.020 183.027 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.48000 0.46667 104 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5238093 -3.5236385 -3.5233554 -3.5231839 -3.5178340 -3.5177340 -2.2573694 -2.2573679 -2.2566257 -2.2566072 -2.2564975 -2.2564896 -2.2561373 -2.2561098 -2.2546639 -2.2546622 -0.3963022 -0.3950498 0.0371240 0.0387378 0.1947560 0.1962329 0.2203701 0.2273458 0.2824166 0.2896116 0.2896739 0.2926165 0.3158302 0.3167464 0.4719471 0.4750885 0.5332483 0.5369582 0.6812793 0.6893491 0.9077442 0.9107125 0.9697717 0.9783488 1.0656980 1.0768091 1.2699704 1.2939708 1.3540969 1.3826001 1.4318842 1.4460899 1.4505182 1.4658921 1.4971071 1.5304459 1.6851467 1.6908741 1.7202885 1.7318534 1.8837718 1.8936291 1.9749625 1.9896196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1997.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1497.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 469.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.726 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.04000 0.00000 105 MATRIX SIZE 493 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5271328 -3.5269939 -3.5200084 -3.5198757 -3.5185825 -3.5170080 -2.2578673 -2.2577105 -2.2566245 -2.2565756 -2.2564201 -2.2563303 -2.2560910 -2.2560886 -2.2549627 -2.2549624 -0.4875104 -0.3855935 0.0083592 0.1539684 0.1854536 0.1889817 0.2075135 0.2699002 0.2754477 0.2870182 0.3197795 0.3714720 0.3795415 0.3850047 0.4193605 0.4651324 0.5785243 0.5835851 0.7061854 0.7968511 0.8057935 0.8544020 0.8642699 0.8792708 1.1357848 1.1548869 1.1684016 1.2886320 1.3413808 1.3540448 1.3832456 1.4348190 1.4348878 1.4915073 1.5420452 1.5513747 1.6618740 1.6719245 1.6961118 1.7041047 1.7290086 1.7338194 1.8030459 1.8426630 1.9397975 1.9703225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4042.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1212.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 505.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.789 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.04000 0.06667 106 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271337 -3.5269939 -3.5200094 -3.5198748 -3.5185825 -3.5170086 -2.2578706 -2.2577142 -2.2566379 -2.2566101 -2.2564417 -2.2563974 -2.2561176 -2.2560793 -2.2549674 -2.2549536 -0.4866884 -0.3871285 0.0106707 0.1530465 0.1850269 0.1884910 0.2075028 0.2707196 0.2760240 0.2880016 0.3198433 0.3714681 0.3800089 0.3855183 0.4195067 0.4602650 0.5774079 0.5804476 0.7100702 0.7975650 0.8054744 0.8586595 0.8680675 0.8784001 1.0970294 1.1721564 1.1972171 1.2882730 1.3397304 1.3406815 1.3833173 1.4227588 1.4387161 1.4875437 1.5572821 1.5588452 1.6505353 1.6747961 1.6752846 1.7066985 1.7318927 1.7424988 1.7939539 1.8557157 1.9499089 1.9825454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 491 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 491 128 allocate hpanel 0.5 MB dimensions 491 128 allocate spanelus 0.5 MB dimensions 491 128 allocate slen 0.5 MB dimensions 491 128 allocate x2 0.5 MB dimensions 491 128 allocate legendre 6.2 MB dimensions 491 13 128 allocate al,bl (row) 0.2 MB dimensions 491 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 491 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1972.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1479.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 478.266 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.649 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.04000 0.13333 107 MATRIX SIZE 491 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271348 -3.5269928 -3.5200084 -3.5198729 -3.5185816 -3.5170082 -2.2578193 -2.2577143 -2.2566772 -2.2565699 -2.2564418 -2.2563641 -2.2560896 -2.2560600 -2.2549657 -2.2549352 -0.4842392 -0.3915623 0.0173821 0.1502453 0.1838828 0.1871634 0.2074751 0.2729826 0.2776334 0.2909279 0.3200275 0.3714941 0.3813233 0.3870215 0.4200010 0.4475927 0.5717917 0.5729436 0.7218493 0.7995788 0.8045446 0.8691941 0.8775349 0.8785200 1.0545500 1.1828996 1.2493157 1.2836306 1.3208151 1.3314700 1.3725113 1.4039336 1.4464821 1.4789926 1.5745719 1.5945966 1.6294320 1.6418919 1.6774014 1.6919293 1.7368101 1.7580794 1.7833886 1.8875589 1.9789582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 486 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 486 128 allocate hpanel 0.5 MB dimensions 486 128 allocate spanelus 0.5 MB dimensions 486 128 allocate slen 0.5 MB dimensions 486 128 allocate x2 0.5 MB dimensions 486 128 allocate legendre 6.2 MB dimensions 486 13 128 allocate al,bl (row) 0.2 MB dimensions 486 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 486 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1913.188 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1639.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 493.726 Mflops Seclr4(Backtransform (CPU)) : 0.010 354.294 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.04000 0.20000 108 MATRIX SIZE 486 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271347 -3.5269924 -3.5200074 -3.5198727 -3.5185782 -3.5170079 -2.2578102 -2.2577193 -2.2566658 -2.2565826 -2.2564040 -2.2563279 -2.2560489 -2.2560288 -2.2549618 -2.2547972 -0.4802185 -0.3984313 0.0278689 0.1454771 0.1823127 0.1853066 0.2074442 0.2761919 0.2799593 0.2956826 0.3202962 0.3714899 0.3828942 0.3893696 0.4209279 0.4311958 0.5594123 0.5642289 0.7406955 0.8026551 0.8030956 0.8701748 0.8912721 0.8931170 1.0169678 1.1988541 1.2610028 1.2987353 1.3113872 1.3206547 1.3532072 1.3973505 1.4462062 1.4771537 1.5865912 1.6000859 1.6201922 1.6386819 1.6660709 1.6798277 1.7381386 1.7501531 1.8059698 1.9299585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 488 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 488 128 allocate hpanel 0.5 MB dimensions 488 128 allocate spanelus 0.5 MB dimensions 488 128 allocate slen 0.5 MB dimensions 488 128 allocate x2 0.5 MB dimensions 488 128 allocate legendre 6.2 MB dimensions 488 13 128 allocate al,bl (row) 0.2 MB dimensions 488 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 488 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1936.905 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1452.678 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 484.226 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.04000 0.26667 109 MATRIX SIZE 488 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271346 -3.5269923 -3.5200082 -3.5198728 -3.5185793 -3.5170077 -2.2578027 -2.2577294 -2.2566556 -2.2566095 -2.2563942 -2.2563183 -2.2561001 -2.2560734 -2.2549908 -2.2547822 -0.4747287 -0.4070877 0.0412183 0.1386436 0.1806344 0.1833155 0.2074061 0.2796995 0.2826206 0.3020536 0.3205981 0.3714825 0.3825049 0.3922610 0.4160486 0.4224231 0.5454210 0.5525312 0.7641030 0.8013174 0.8065609 0.8666626 0.9082298 0.9128722 0.9855442 1.2159855 1.2360312 1.2861350 1.2959301 1.3405599 1.3667124 1.4031729 1.4369924 1.4843995 1.5631675 1.5680924 1.6229735 1.6474869 1.6785712 1.6910398 1.7282920 1.7526902 1.8345430 1.9667434 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1984.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1488.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 481.194 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.148 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.04000 0.33333 110 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271332 -3.5269920 -3.5200083 -3.5198744 -3.5185816 -3.5170060 -2.2577842 -2.2577338 -2.2567035 -2.2566401 -2.2563561 -2.2563366 -2.2561608 -2.2561387 -2.2550147 -2.2547793 -0.4679505 -0.4167971 0.0563556 0.1297119 0.1791362 0.1815322 0.2073731 0.2828855 0.2852086 0.3099886 0.3208861 0.3714765 0.3750924 0.3951709 0.4087463 0.4245475 0.5318694 0.5402457 0.7887079 0.7995047 0.8109346 0.8634329 0.9186150 0.9353386 0.9628153 1.2149985 1.2220649 1.2717215 1.2735284 1.3442475 1.4127358 1.4158903 1.4291652 1.4951758 1.5280251 1.5480517 1.5872147 1.6655234 1.6820439 1.7297003 1.7367400 1.7604478 1.8535146 1.9449992 1.9924666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 491 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 491 128 allocate hpanel 0.5 MB dimensions 491 128 allocate spanelus 0.5 MB dimensions 491 128 allocate slen 0.5 MB dimensions 491 128 allocate x2 0.5 MB dimensions 491 128 allocate legendre 6.2 MB dimensions 491 13 128 allocate al,bl (row) 0.2 MB dimensions 491 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 491 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1972.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1691.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 464.199 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.676 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.04000 0.40000 111 MATRIX SIZE 491 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271328 -3.5269919 -3.5200083 -3.5198745 -3.5185833 -3.5170021 -2.2577731 -2.2577448 -2.2566997 -2.2566499 -2.2562956 -2.2562942 -2.2561833 -2.2561616 -2.2548453 -2.2547911 -0.4602669 -0.4267097 0.0720527 0.1188433 0.1780254 0.1802120 0.2073551 0.2852955 0.2872762 0.3194799 0.3211552 0.3613454 0.3714729 0.3975092 0.4089727 0.4270214 0.5208299 0.5299088 0.7980152 0.8104819 0.8150395 0.8611139 0.9178054 0.9533942 0.9547951 1.2039078 1.2091957 1.2443502 1.2833276 1.3544014 1.4116427 1.4317351 1.4539615 1.4987655 1.5093872 1.5386291 1.5549522 1.6438980 1.7118173 1.7455304 1.7720842 1.7805083 1.8536087 1.8883261 1.9717205 1.9890201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 486 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 486 128 allocate hpanel 0.5 MB dimensions 486 128 allocate spanelus 0.5 MB dimensions 486 128 allocate slen 0.5 MB dimensions 486 128 allocate x2 0.5 MB dimensions 486 128 allocate legendre 6.2 MB dimensions 486 13 128 allocate al,bl (row) 0.2 MB dimensions 486 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 486 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1913.188 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1639.875 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 478.297 Mflops Seclr4(Backtransform (CPU)) : 0.010 366.104 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.04000 0.46667 112 MATRIX SIZE 486 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271308 -3.5269903 -3.5200089 -3.5198743 -3.5185839 -3.5169998 -2.2577592 -2.2577320 -2.2566968 -2.2566543 -2.2562130 -2.2561775 -2.2561565 -2.2561468 -2.2547734 -2.2547437 -0.4530911 -0.4350834 0.0861819 0.1073620 0.1774514 0.1795254 0.2073439 0.2865814 0.2884142 0.3212952 0.3299679 0.3476014 0.3714713 0.3987802 0.4105582 0.4288396 0.5144800 0.5239276 0.7971744 0.8176603 0.8241327 0.8599268 0.9116070 0.9525326 0.9665541 1.1974505 1.2051569 1.2218980 1.2946771 1.3637114 1.4028060 1.4451007 1.4674433 1.4810082 1.5134112 1.5333145 1.5529773 1.6218319 1.7276944 1.7724538 1.7864899 1.8131588 1.8271336 1.8522873 1.9415868 1.9953265 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1331.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1497.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 469.895 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.08000 0.00000 113 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271184 -3.5268399 -3.5201593 -3.5198928 -3.5185631 -3.5170270 -2.2578429 -2.2576862 -2.2566296 -2.2566159 -2.2564418 -2.2563917 -2.2561128 -2.2560853 -2.2549528 -2.2549507 -0.4850327 -0.3847437 0.0117746 0.1554421 0.1816934 0.1895516 0.2096412 0.2595229 0.2738706 0.2876722 0.3213026 0.3668675 0.3698902 0.3801507 0.4229001 0.4715979 0.5566255 0.5814352 0.7229504 0.7972922 0.8199351 0.8491283 0.8699234 0.8950693 1.1392841 1.1605991 1.1889603 1.2518754 1.3252014 1.3415653 1.3489326 1.4244119 1.4538997 1.5125455 1.5379102 1.5586265 1.6423013 1.6785264 1.7022445 1.7130760 1.7403654 1.7515076 1.8332880 1.8388400 1.9580772 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1323.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1701.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 481.194 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.08000 0.06667 114 MATRIX SIZE 492 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271184 -3.5268398 -3.5201592 -3.5198923 -3.5185628 -3.5170270 -2.2578389 -2.2576853 -2.2566421 -2.2566108 -2.2564292 -2.2563678 -2.2561114 -2.2560692 -2.2549557 -2.2549431 -0.4842188 -0.3862419 0.0140002 0.1544393 0.1813162 0.1890521 0.2096185 0.2604319 0.2744122 0.2887440 0.3213596 0.3671928 0.3698955 0.3805333 0.4231799 0.4662304 0.5567894 0.5789392 0.7251836 0.7983333 0.8202446 0.8530910 0.8732918 0.8940587 1.1034789 1.1852857 1.2058483 1.2525632 1.3118076 1.3362350 1.3569685 1.4155789 1.4603977 1.5043209 1.5517886 1.5594117 1.6266618 1.6796229 1.6948911 1.7149774 1.7393036 1.7671367 1.8247560 1.8482104 1.9644545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1984.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1701.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 467.041 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.148 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.08000 0.13333 115 MATRIX SIZE 492 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271183 -3.5268398 -3.5201595 -3.5198919 -3.5185614 -3.5170268 -2.2578217 -2.2576967 -2.2566360 -2.2566241 -2.2564226 -2.2563622 -2.2561180 -2.2560701 -2.2549530 -2.2548634 -0.4817943 -0.3905737 0.0204649 0.1514116 0.1803035 0.1876999 0.2095424 0.2629122 0.2759096 0.2919126 0.3215244 0.3680782 0.3699224 0.3816278 0.4240458 0.4528286 0.5543885 0.5724347 0.7331006 0.8008454 0.8209777 0.8640608 0.8824100 0.8917536 1.0624582 1.1953809 1.2387659 1.2655784 1.2920726 1.3274463 1.3552436 1.4038249 1.4707393 1.4924724 1.5549692 1.5827621 1.6048793 1.6551919 1.7028996 1.7070033 1.7443641 1.7913150 1.8112900 1.8717068 1.9839957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 488 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 488 128 allocate hpanel 0.5 MB dimensions 488 128 allocate spanelus 0.5 MB dimensions 488 128 allocate slen 0.5 MB dimensions 488 128 allocate x2 0.5 MB dimensions 488 128 allocate legendre 6.2 MB dimensions 488 13 128 allocate al,bl (row) 0.2 MB dimensions 488 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 488 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1291.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1660.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 469.553 Mflops Seclr4(Backtransform (CPU)) : 0.010 363.170 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.08000 0.20000 116 MATRIX SIZE 488 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271188 -3.5268384 -3.5201595 -3.5198910 -3.5185596 -3.5170260 -2.2578090 -2.2577002 -2.2566391 -2.2565891 -2.2563735 -2.2563386 -2.2561067 -2.2560315 -2.2549497 -2.2547991 -0.4778147 -0.3972935 0.0305690 0.1463248 0.1789357 0.1858458 0.2094621 0.2663821 0.2780842 0.2969485 0.3217833 0.3691143 0.3700365 0.3833129 0.4255340 0.4362316 0.5462828 0.5634681 0.7481541 0.8038134 0.8220462 0.8768817 0.8894766 0.8974639 1.0260120 1.2042469 1.2314445 1.2840261 1.3037583 1.3178939 1.3470420 1.3975779 1.4711033 1.4888423 1.5509378 1.5776522 1.6274315 1.6320307 1.6848616 1.7120055 1.7516717 1.7822079 1.8295358 1.9082585 1.9957103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 488 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 488 128 allocate hpanel 0.5 MB dimensions 488 128 allocate spanelus 0.5 MB dimensions 488 128 allocate slen 0.5 MB dimensions 488 128 allocate x2 0.5 MB dimensions 488 128 allocate legendre 6.2 MB dimensions 488 13 128 allocate al,bl (row) 0.2 MB dimensions 488 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 488 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1162.143 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 484.226 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.08000 0.26667 117 MATRIX SIZE 488 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271185 -3.5268374 -3.5201592 -3.5198911 -3.5185601 -3.5170251 -2.2577940 -2.2577036 -2.2566548 -2.2566073 -2.2563825 -2.2563001 -2.2561041 -2.2560747 -2.2549805 -2.2547735 -0.4723821 -0.4057763 0.0434433 0.1391790 0.1775021 0.1838667 0.2093879 0.2701238 0.2805945 0.3034764 0.3221087 0.3693220 0.3701819 0.3852981 0.4200250 0.4281970 0.5341551 0.5525436 0.7694076 0.8065218 0.8237791 0.8783042 0.8983607 0.9152029 0.9950724 1.1999648 1.2247249 1.2795921 1.2942435 1.3231064 1.3713095 1.4056961 1.4510215 1.5024513 1.5265787 1.5740931 1.6268694 1.6382756 1.6835807 1.7147255 1.7544255 1.7711194 1.8496141 1.9463127 1.9963774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 489 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 489 128 allocate hpanel 0.5 MB dimensions 489 128 allocate spanelus 0.5 MB dimensions 489 128 allocate slen 0.5 MB dimensions 489 128 allocate x2 0.5 MB dimensions 489 128 allocate legendre 6.2 MB dimensions 489 13 128 allocate al,bl (row) 0.2 MB dimensions 489 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 489 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1948.836 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1299.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 677.856 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.04000 0.08000 0.33333 118 MATRIX SIZE 489 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271179 -3.5268365 -3.5201593 -3.5198918 -3.5185612 -3.5170239 -2.2577797 -2.2577098 -2.2566490 -2.2566233 -2.2563442 -2.2562540 -2.2561362 -2.2561251 -2.2549802 -2.2547675 -0.4656766 -0.4153095 0.0580603 0.1300284 0.1762324 0.1821081 0.2093259 0.2735275 0.2830282 0.3110296 0.3225779 0.3668243 0.3699199 0.3871953 0.4089047 0.4311641 0.5212757 0.5409095 0.7938220 0.8085060 0.8265409 0.8752615 0.9051667 0.9363517 0.9698924 1.1880977 1.2153323 1.2748167 1.2868040 1.3167964 1.4054346 1.4283990 1.4338198 1.5017572 1.5199007 1.5575725 1.6067253 1.6526813 1.6951237 1.7248400 1.7560651 1.7758605 1.8528804 1.9477657 1.9862362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 490 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 490 128 allocate hpanel 0.5 MB dimensions 490 128 allocate spanelus 0.5 MB dimensions 490 128 allocate slen 0.5 MB dimensions 490 128 allocate x2 0.5 MB dimensions 490 128 allocate legendre 6.2 MB dimensions 490 13 128 allocate al,bl (row) 0.2 MB dimensions 490 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 490 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1176.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 506.017 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.08000 0.40000 119 MATRIX SIZE 490 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271175 -3.5268367 -3.5201593 -3.5198927 -3.5185641 -3.5170202 -2.2577688 -2.2577198 -2.2566692 -2.2566396 -2.2562984 -2.2562569 -2.2561937 -2.2561426 -2.2548354 -2.2547718 -0.4580747 -0.4250641 0.0732492 0.1191084 0.1752943 0.1808067 0.2092832 0.2761118 0.2849654 0.3183138 0.3240031 0.3594180 0.3698661 0.3886720 0.4044270 0.4344579 0.5103844 0.5308884 0.8091488 0.8174043 0.8299993 0.8729844 0.9062457 0.9500009 0.9557618 1.1826557 1.1995031 1.2546830 1.2929060 1.3276984 1.4058820 1.4274179 1.4535234 1.4978458 1.5352388 1.5465250 1.5784245 1.6683170 1.6834454 1.7519583 1.7715531 1.7856564 1.8422898 1.8987282 1.9678698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 489 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 489 128 allocate hpanel 0.5 MB dimensions 489 128 allocate spanelus 0.5 MB dimensions 489 128 allocate slen 0.5 MB dimensions 489 128 allocate x2 0.5 MB dimensions 489 128 allocate legendre 6.2 MB dimensions 489 13 128 allocate al,bl (row) 0.2 MB dimensions 489 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 489 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1948.836 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1299.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 502.925 Mflops Seclr4(Backtransform (CPU)) : 0.010 364.660 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.08000 0.46667 120 MATRIX SIZE 489 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271166 -3.5268368 -3.5201597 -3.5198923 -3.5185648 -3.5170188 -2.2577375 -2.2577216 -2.2566948 -2.2566542 -2.2562512 -2.2562172 -2.2561977 -2.2561560 -2.2547908 -2.2547471 -0.4509620 -0.4333345 0.0869588 0.1077447 0.1747978 0.1801248 0.2092614 0.2775150 0.2860316 0.3210704 0.3290228 0.3510025 0.3698641 0.3895109 0.4038203 0.4367835 0.5039838 0.5250002 0.8096671 0.8309306 0.8341772 0.8723250 0.9055497 0.9365671 0.9677704 1.1791147 1.1948350 1.2347591 1.3021319 1.3395596 1.3891318 1.4387015 1.4563803 1.4968989 1.5371663 1.5547422 1.5762493 1.6396330 1.7049127 1.7562691 1.7991005 1.8056855 1.8277331 1.8498294 1.9498543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2033.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1743.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 493.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.174 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.12000 0.00000 121 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270469 -3.5266332 -3.5203629 -3.5199674 -3.5185316 -3.5170580 -2.2578421 -2.2576522 -2.2566714 -2.2566553 -2.2564709 -2.2564292 -2.2561406 -2.2561098 -2.2549440 -2.2549358 -0.4809568 -0.3834332 0.0174280 0.1577163 0.1758366 0.1902047 0.2131318 0.2428188 0.2717640 0.2886916 0.3221350 0.3532394 0.3672589 0.3741426 0.4280686 0.4757548 0.5288515 0.5805788 0.7408672 0.7930962 0.8271262 0.8631906 0.8813689 0.9181618 1.1460079 1.1656748 1.2154043 1.2184405 1.2933336 1.3165871 1.3243590 1.4027099 1.4545817 1.5375937 1.5523375 1.5726411 1.6061746 1.6614091 1.7350734 1.7389363 1.7521626 1.7798484 1.8407525 1.8794244 1.9856795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1331.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1497.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 532.547 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.12000 0.06667 122 MATRIX SIZE 493 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270463 -3.5266331 -3.5203628 -3.5199663 -3.5185310 -3.5170575 -2.2578334 -2.2576478 -2.2566534 -2.2566360 -2.2564512 -2.2563937 -2.2561383 -2.2560740 -2.2549447 -2.2549294 -0.4801570 -0.3848703 0.0195011 0.1564992 0.1755529 0.1897290 0.2130907 0.2439960 0.2723087 0.2896949 0.3221886 0.3534598 0.3672639 0.3744157 0.4284823 0.4691140 0.5314905 0.5782798 0.7404657 0.7957519 0.8295294 0.8654403 0.8838861 0.9169459 1.1126543 1.1928646 1.2122615 1.2300348 1.2845863 1.3137296 1.3311086 1.3994365 1.4649860 1.5225259 1.5585058 1.5704390 1.5944097 1.6733563 1.7196506 1.7467638 1.7527518 1.7950023 1.8396984 1.8776874 1.9851968 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 992.462 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1701.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 481.194 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.12000 0.13333 123 MATRIX SIZE 492 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270461 -3.5266330 -3.5203626 -3.5199658 -3.5185296 -3.5170573 -2.2578101 -2.2576541 -2.2566588 -2.2566289 -2.2564311 -2.2563883 -2.2561285 -2.2560731 -2.2549383 -2.2548595 -0.4777749 -0.3890306 0.0255247 0.1528996 0.1748145 0.1884396 0.2129671 0.2471705 0.2737837 0.2926726 0.3223401 0.3541106 0.3672756 0.3751715 0.4297031 0.4542268 0.5338887 0.5721541 0.7424525 0.8010476 0.8358383 0.8721492 0.8909862 0.9137697 1.0737100 1.2026308 1.2080208 1.2574863 1.2853075 1.3038853 1.3374843 1.3982713 1.4823554 1.5045607 1.5421866 1.5663993 1.5940579 1.6754447 1.7140133 1.7471974 1.7606642 1.8199116 1.8383370 1.8767967 1.9824133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1984.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1488.694 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 496.231 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.148 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.12000 0.20000 124 MATRIX SIZE 492 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270449 -3.5266319 -3.5203630 -3.5199661 -3.5185299 -3.5170560 -2.2577986 -2.2576550 -2.2566605 -2.2566113 -2.2564025 -2.2563356 -2.2561474 -2.2560722 -2.2549544 -2.2548306 -0.4738660 -0.3954991 0.0349469 0.1470990 0.1738606 0.1866854 0.2128121 0.2515087 0.2758609 0.2973986 0.3225802 0.3551185 0.3672780 0.3763223 0.4312720 0.4377466 0.5301501 0.5635937 0.7514215 0.8060243 0.8431711 0.8823628 0.9000480 0.9113996 1.0385606 1.1867961 1.2130083 1.2676377 1.2843874 1.3208195 1.3480717 1.3960756 1.4856491 1.4995328 1.5168363 1.5640158 1.6119046 1.6583645 1.7079989 1.7514000 1.7719780 1.8178351 1.8492908 1.8934803 1.9782263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3969.850 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1323.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 496.231 Mflops Seclr4(Backtransform (CPU)) : 0.020 184.574 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.12000 0.26667 125 MATRIX SIZE 492 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270453 -3.5266311 -3.5203632 -3.5199666 -3.5185298 -3.5170554 -2.2577930 -2.2576656 -2.2566571 -2.2566197 -2.2563639 -2.2563404 -2.2561503 -2.2561077 -2.2549694 -2.2547739 -0.4685327 -0.4036887 0.0469701 0.1393243 0.1728602 0.1848335 0.2126704 0.2561004 0.2781829 0.3033814 0.3229323 0.3562793 0.3672807 0.3776708 0.4204031 0.4356827 0.5206130 0.5532718 0.7684013 0.8103383 0.8493401 0.8908967 0.9008737 0.9217371 1.0073738 1.1708187 1.2107610 1.2710448 1.2792699 1.3207204 1.3824650 1.4061497 1.4606841 1.4877295 1.5234044 1.5721595 1.6304862 1.6407603 1.6945582 1.7520783 1.7847269 1.7991529 1.8539335 1.9286528 1.9816840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 490 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 490 128 allocate hpanel 0.5 MB dimensions 490 128 allocate spanelus 0.5 MB dimensions 490 128 allocate slen 0.5 MB dimensions 490 128 allocate x2 0.5 MB dimensions 490 128 allocate legendre 6.2 MB dimensions 490 13 128 allocate al,bl (row) 0.2 MB dimensions 490 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 490 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1307.211 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1960.817 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 475.349 Mflops Seclr4(Backtransform (CPU)) : 0.020 183.076 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.12000 0.33333 126 MATRIX SIZE 490 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270447 -3.5266296 -3.5203634 -3.5199668 -3.5185298 -3.5170538 -2.2577750 -2.2576812 -2.2566545 -2.2565977 -2.2563310 -2.2562655 -2.2561526 -2.2561220 -2.2549704 -2.2547545 -0.4619526 -0.4129225 0.0606528 0.1298093 0.1719623 0.1831942 0.2125680 0.2601956 0.2803691 0.3097265 0.3234970 0.3570466 0.3672614 0.3789421 0.4075328 0.4395424 0.5087433 0.5421656 0.7909673 0.8144019 0.8542284 0.8916064 0.8995170 0.9401815 0.9791056 1.1622949 1.1971627 1.2724555 1.2910508 1.2998301 1.4017172 1.4318433 1.4421801 1.4773346 1.5466074 1.5744277 1.6207270 1.6467930 1.6943912 1.7406765 1.7805880 1.7984557 1.8457103 1.9587125 1.9743776 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 491 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 491 128 allocate hpanel 0.5 MB dimensions 491 128 allocate spanelus 0.5 MB dimensions 491 128 allocate slen 0.5 MB dimensions 491 128 allocate x2 0.5 MB dimensions 491 128 allocate legendre 6.2 MB dimensions 491 13 128 allocate al,bl (row) 0.2 MB dimensions 491 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 491 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3945.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1315.231 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 478.266 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.649 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.12000 0.40000 127 MATRIX SIZE 491 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270450 -3.5266297 -3.5203635 -3.5199668 -3.5185318 -3.5170506 -2.2577700 -2.2577263 -2.2566633 -2.2566302 -2.2563448 -2.2562355 -2.2561925 -2.2561224 -2.2548313 -2.2547682 -0.4544928 -0.4224064 0.0749313 0.1188461 0.1712798 0.1819825 0.2124965 0.2632512 0.2820776 0.3150463 0.3245062 0.3566805 0.3672174 0.3798225 0.3992212 0.4437201 0.4979809 0.5323840 0.8119039 0.8212117 0.8576115 0.8884038 0.8987855 0.9505450 0.9602592 1.1624434 1.1810431 1.2674571 1.2861180 1.3082654 1.3989105 1.4113256 1.4557069 1.5118427 1.5583771 1.5728383 1.6053973 1.6614308 1.6889399 1.7382725 1.7611997 1.8156044 1.8312558 1.9253361 1.9683668 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 490 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 490 128 allocate hpanel 0.5 MB dimensions 490 128 allocate spanelus 0.5 MB dimensions 490 128 allocate slen 0.5 MB dimensions 490 128 allocate x2 0.5 MB dimensions 490 128 allocate legendre 6.2 MB dimensions 490 13 128 allocate al,bl (row) 0.2 MB dimensions 490 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 490 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1307.211 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1680.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 475.349 Mflops Seclr4(Backtransform (CPU)) : 0.020 183.076 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.12000 0.46667 128 MATRIX SIZE 490 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270443 -3.5266294 -3.5203632 -3.5199677 -3.5185325 -3.5170493 -2.2577481 -2.2577338 -2.2566514 -2.2566384 -2.2563106 -2.2562220 -2.2561762 -2.2561363 -2.2547767 -2.2547391 -0.4474927 -0.4304963 0.0879279 0.1076922 0.1709127 0.1813434 0.2124582 0.2648860 0.2830146 0.3177991 0.3258495 0.3555152 0.3671699 0.3802120 0.3957340 0.4466887 0.4914054 0.5265226 0.8168603 0.8376034 0.8581597 0.8849888 0.9012286 0.9306637 0.9703190 1.1621303 1.1760119 1.2494165 1.2954337 1.3188188 1.3815958 1.4029406 1.4738494 1.5234246 1.5658558 1.5812992 1.6049863 1.6575744 1.6808900 1.7324983 1.7702755 1.8048228 1.8449636 1.8811979 1.9687859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.16000 0.00000 129 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5269187 -3.5263776 -3.5206163 -3.5200974 -3.5184880 -3.5170996 -2.2578533 -2.2576399 -2.2566900 -2.2566833 -2.2564909 -2.2564336 -2.2561712 -2.2561203 -2.2549459 -2.2549215 -0.4753659 -0.3818229 0.0252580 0.1604112 0.1678352 0.1912689 0.2178353 0.2216652 0.2689293 0.2899843 0.3206815 0.3433188 0.3635957 0.3671301 0.4343664 0.4753233 0.5012293 0.5793034 0.7577926 0.7854730 0.8276040 0.8846877 0.9109449 0.9431817 1.1572395 1.1715166 1.1817264 1.2373313 1.2588509 1.2952089 1.3034413 1.3866458 1.4316174 1.5526196 1.5780369 1.5786469 1.5973259 1.6349203 1.7541202 1.7655734 1.7968235 1.8075637 1.8648510 1.9216475 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2046.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1364.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 496.014 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.344 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.16000 0.06667 130 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269186 -3.5263775 -3.5206159 -3.5200961 -3.5184877 -3.5170994 -2.2578282 -2.2576390 -2.2566970 -2.2566715 -2.2564832 -2.2564168 -2.2561701 -2.2561018 -2.2549407 -2.2549175 -0.4745867 -0.3831739 0.0270938 0.1583884 0.1681359 0.1908047 0.2177713 0.2232882 0.2694532 0.2908192 0.3207056 0.3435057 0.3636083 0.3673119 0.4348639 0.4658654 0.5080446 0.5771546 0.7519227 0.7926286 0.8304983 0.8872958 0.9118893 0.9416524 1.1252122 1.1767975 1.2035522 1.2258972 1.2716424 1.2911826 1.3096610 1.3866122 1.4429383 1.5327785 1.5536503 1.5876163 1.6043154 1.6509183 1.7433761 1.7712663 1.7965015 1.8212278 1.8620792 1.9197705 1.9919747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2033.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1525.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 524.834 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.174 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.16000 0.13333 131 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269172 -3.5263762 -3.5206169 -3.5200957 -3.5184868 -3.5170983 -2.2578205 -2.2576811 -2.2566764 -2.2566601 -2.2564713 -2.2563860 -2.2561673 -2.2560684 -2.2549570 -2.2548538 -0.4722671 -0.3870925 0.0324293 0.1532901 0.1684333 0.1895927 0.2175998 0.2275604 0.2708673 0.2932817 0.3207606 0.3441017 0.3635945 0.3678227 0.4361910 0.4496121 0.5157788 0.5714052 0.7453589 0.8029900 0.8394601 0.8945995 0.9145146 0.9373360 1.0886685 1.1713155 1.2002556 1.2400982 1.2725071 1.3051418 1.3235872 1.3924274 1.4627726 1.5053277 1.5237122 1.5778077 1.6125224 1.6779851 1.7343464 1.7787735 1.7956857 1.8400232 1.8611087 1.9104894 1.9722849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1364.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1534.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 481.425 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.16000 0.20000 132 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269172 -3.5263762 -3.5206170 -3.5200963 -3.5184874 -3.5170981 -2.2578158 -2.2576924 -2.2566946 -2.2566450 -2.2564593 -2.2563747 -2.2561767 -2.2561000 -2.2549540 -2.2548511 -0.4684628 -0.3932047 0.0407863 0.1461698 0.1683789 0.1879853 0.2173854 0.2332370 0.2728082 0.2971669 0.3208257 0.3452457 0.3635911 0.3685905 0.4315168 0.4404666 0.5163654 0.5634183 0.7466253 0.8103112 0.8520112 0.9051798 0.9179662 0.9314017 1.0556050 1.1567300 1.1942897 1.2553052 1.2562804 1.3325732 1.3525281 1.3973959 1.4697565 1.4903575 1.5014604 1.5694763 1.6190317 1.6843917 1.7339464 1.7824214 1.8013777 1.8450873 1.8593227 1.9008394 1.9681394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 490.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.663 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.16000 0.26667 133 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269166 -3.5263759 -3.5206164 -3.5200968 -3.5184865 -3.5170974 -2.2578079 -2.2577065 -2.2566853 -2.2566306 -2.2563901 -2.2563243 -2.2561701 -2.2561048 -2.2549665 -2.2547873 -0.4632757 -0.4009748 0.0514769 0.1375561 0.1680828 0.1863064 0.2171848 0.2391312 0.2749029 0.3019395 0.3208739 0.3471525 0.3635837 0.3695267 0.4175026 0.4437227 0.5094574 0.5539375 0.7578214 0.8158414 0.8627176 0.9122402 0.9206991 0.9305799 1.0259384 1.1445057 1.1868850 1.2471022 1.2674820 1.3300056 1.3936777 1.4070950 1.4621324 1.4692935 1.5087930 1.5832894 1.6248699 1.6705433 1.7266440 1.7750530 1.8112187 1.8376590 1.8485298 1.9148473 1.9685194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4018.459 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1722.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 487.086 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.155 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.16000 0.33333 134 MATRIX SIZE 494 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269168 -3.5263734 -3.5206172 -3.5200970 -3.5184871 -3.5170939 -2.2577982 -2.2577190 -2.2566620 -2.2566254 -2.2563632 -2.2562863 -2.2562024 -2.2561188 -2.2548984 -2.2547650 -0.4568809 -0.4097775 0.0636984 0.1277114 0.1676979 0.1848274 0.2170240 0.2443168 0.2768033 0.3066622 0.3208409 0.3499912 0.3635641 0.3704749 0.4059387 0.4483917 0.4984363 0.5436041 0.7773622 0.8208779 0.8683916 0.9048706 0.9216938 0.9438754 0.9999883 1.1420569 1.1719282 1.2505777 1.2794427 1.3101491 1.3872970 1.4359575 1.4527091 1.4783436 1.5348415 1.6029415 1.6327689 1.6517629 1.7122670 1.7567975 1.7862771 1.8352991 1.8465191 1.9516414 1.9696178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 490 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 490 128 allocate hpanel 0.5 MB dimensions 490 128 allocate spanelus 0.5 MB dimensions 490 128 allocate slen 0.5 MB dimensions 490 128 allocate x2 0.5 MB dimensions 490 128 allocate legendre 6.2 MB dimensions 490 13 128 allocate al,bl (row) 0.2 MB dimensions 490 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 490 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1307.211 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1680.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 490.204 Mflops Seclr4(Backtransform (CPU)) : 0.020 183.076 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.16000 0.40000 135 MATRIX SIZE 490 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269166 -3.5263731 -3.5206168 -3.5200965 -3.5184861 -3.5170922 -2.2577809 -2.2577325 -2.2566471 -2.2566125 -2.2563311 -2.2562222 -2.2562017 -2.2561131 -2.2548098 -2.2547348 -0.4496324 -0.4188670 0.0765674 0.1168794 0.1673588 0.1837294 0.2169239 0.2481346 0.2782495 0.3103346 0.3206973 0.3533274 0.3635279 0.3712910 0.3979341 0.4533749 0.4873640 0.5342335 0.8013720 0.8258515 0.8692082 0.8902652 0.9228532 0.9565099 0.9817468 1.1484684 1.1559466 1.2586213 1.2793352 1.3016651 1.3721326 1.4052061 1.4809020 1.5268158 1.5624600 1.6034698 1.6285956 1.6620661 1.6933417 1.7387761 1.7490430 1.8126742 1.8650593 1.9623701 1.9779199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 488 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 488 128 allocate hpanel 0.5 MB dimensions 488 128 allocate spanelus 0.5 MB dimensions 488 128 allocate slen 0.5 MB dimensions 488 128 allocate x2 0.5 MB dimensions 488 128 allocate legendre 6.2 MB dimensions 488 13 128 allocate al,bl (row) 0.2 MB dimensions 488 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 488 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1291.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1660.204 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 484.226 Mflops Seclr4(Backtransform (CPU)) : 0.010 363.170 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.16000 0.46667 136 MATRIX SIZE 488 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269154 -3.5263725 -3.5206157 -3.5200973 -3.5184881 -3.5170905 -2.2577721 -2.2577345 -2.2566350 -2.2565725 -2.2562891 -2.2562386 -2.2561439 -2.2560898 -2.2547886 -2.2547236 -0.4428054 -0.4266874 0.0885356 0.1060754 0.1671600 0.1831525 0.2168743 0.2501537 0.2790327 0.3122868 0.3205098 0.3557963 0.3634665 0.3717885 0.3938660 0.4571294 0.4800442 0.5284677 0.8203710 0.8332310 0.8670674 0.8733408 0.9247240 0.9568267 0.9790045 1.1448985 1.1578164 1.2535070 1.2783615 1.3103463 1.3637777 1.3800789 1.5075365 1.5520459 1.5856305 1.6005564 1.6295812 1.6688458 1.6750415 1.7143951 1.7453107 1.7854074 1.8904091 1.9231883 1.9925073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.20000 0.00000 137 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5267354 -3.5260745 -3.5209162 -3.5202809 -3.5184333 -3.5171511 -2.2577896 -2.2577170 -2.2567129 -2.2566887 -2.2565092 -2.2564254 -2.2561518 -2.2561243 -2.2549323 -2.2549227 -0.4683813 -0.3801389 0.0351708 0.1578926 0.1624371 0.1929079 0.1990687 0.2235780 0.2653490 0.2914404 0.3162619 0.3380799 0.3589154 0.3594421 0.4413884 0.4700867 0.4759027 0.5773366 0.7740104 0.7787467 0.8309653 0.9008820 0.9574052 0.9633211 1.1489314 1.1769331 1.1776271 1.2247226 1.2276299 1.2852231 1.2854553 1.3971198 1.3996037 1.5267215 1.5837312 1.5904353 1.6027598 1.6551327 1.7624835 1.8009070 1.8310567 1.8532066 1.8988961 1.9602378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.250 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.20000 0.06667 138 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267362 -3.5260754 -3.5209160 -3.5202796 -3.5184324 -3.5171514 -2.2577799 -2.2577281 -2.2567164 -2.2566812 -2.2565232 -2.2564150 -2.2561728 -2.2561154 -2.2549298 -2.2548734 -0.4676308 -0.3813795 0.0366491 0.1549204 0.1633534 0.1923141 0.2014270 0.2235003 0.2658294 0.2920444 0.3162502 0.3382916 0.3589239 0.3595640 0.4417214 0.4558067 0.4892463 0.5753618 0.7574260 0.7951711 0.8341722 0.9029317 0.9580049 0.9613461 1.1384118 1.1495545 1.2012887 1.2124445 1.2444698 1.2856842 1.2941985 1.3970506 1.4124843 1.5070493 1.5603910 1.6041683 1.6175698 1.6564887 1.7601759 1.8011254 1.8410027 1.8533079 1.8950706 1.9540398 1.9919839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1553.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.20000 0.13333 139 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267361 -3.5260752 -3.5209161 -3.5202790 -3.5184323 -3.5171512 -2.2577755 -2.2577303 -2.2567132 -2.2566691 -2.2565207 -2.2563836 -2.2561924 -2.2560813 -2.2549500 -2.2548461 -0.4653970 -0.3849840 0.0409474 0.1486804 0.1642397 0.1911470 0.2070314 0.2232980 0.2671326 0.2937782 0.3161861 0.3389930 0.3589145 0.3599147 0.4372700 0.4457211 0.5011289 0.5700224 0.7431070 0.8086107 0.8444563 0.9086856 0.9549042 0.9600814 1.1054691 1.1424416 1.1839093 1.2324770 1.2410444 1.3089475 1.3158568 1.4045514 1.4307329 1.4835473 1.5247549 1.5921726 1.6501843 1.6651381 1.7614913 1.8032399 1.8385903 1.8621731 1.8899448 1.9408027 1.9698856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 499.014 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.20000 0.20000 140 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267351 -3.5260743 -3.5209163 -3.5202793 -3.5184331 -3.5171501 -2.2577622 -2.2576851 -2.2567025 -2.2566278 -2.2564855 -2.2563731 -2.2561762 -2.2561085 -2.2549387 -2.2548325 -0.4617360 -0.3906309 0.0477062 0.1408170 0.1647175 0.1897603 0.2140397 0.2230369 0.2688986 0.2964415 0.3160233 0.3403686 0.3589092 0.3604536 0.4237598 0.4479502 0.5058502 0.5626553 0.7370717 0.8165778 0.8584268 0.9172952 0.9444252 0.9626359 1.0765624 1.1315379 1.1747496 1.2280530 1.2419655 1.3356028 1.3561516 1.3997327 1.4471227 1.4859116 1.4922036 1.5693469 1.6594849 1.6909066 1.7634540 1.7997675 1.8328609 1.8575900 1.8862530 1.9236763 1.9592561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.587 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.20000 0.26667 141 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267350 -3.5260736 -3.5209159 -3.5202792 -3.5184324 -3.5171485 -2.2577504 -2.2576906 -2.2566971 -2.2566167 -2.2564224 -2.2563389 -2.2561701 -2.2561104 -2.2549490 -2.2547769 -0.4567501 -0.3978495 0.0564088 0.1318937 0.1649877 0.1883210 0.2211482 0.2228009 0.2707522 0.2995657 0.3156930 0.3426475 0.3588825 0.3611546 0.4125502 0.4521009 0.5020909 0.5541651 0.7418571 0.8224920 0.8686733 0.9233331 0.9344487 0.9653042 1.0529761 1.1253331 1.1632207 1.2234226 1.2507959 1.3379871 1.3806437 1.4107897 1.4660726 1.4760525 1.4924581 1.5665254 1.6611594 1.6986045 1.7615054 1.7769803 1.8332589 1.8430950 1.8856541 1.9131212 1.9585933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1205.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 518.511 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.155 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.20000 0.33333 142 MATRIX SIZE 494 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267337 -3.5260730 -3.5209158 -3.5202793 -3.5184324 -3.5171470 -2.2577396 -2.2576735 -2.2566870 -2.2566032 -2.2563856 -2.2562835 -2.2562103 -2.2561162 -2.2548792 -2.2547514 -0.4506110 -0.4060785 0.0664723 0.1221733 0.1651525 0.1870307 0.2225970 0.2273960 0.2723829 0.3024715 0.3151503 0.3457547 0.3588472 0.3619528 0.4050452 0.4571895 0.4923226 0.5449126 0.7570570 0.8279504 0.8713897 0.9055757 0.9452415 0.9676779 1.0355953 1.1284972 1.1468985 1.2289668 1.2611370 1.3210785 1.3602622 1.4401726 1.4668050 1.5036319 1.5095996 1.5915432 1.6589460 1.6833137 1.7453345 1.7519880 1.8089695 1.8232231 1.8963696 1.9351689 1.9713900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1984.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1323.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 496.231 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.20000 0.40000 143 MATRIX SIZE 492 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267334 -3.5260719 -3.5209153 -3.5202798 -3.5184316 -3.5171452 -2.2577320 -2.2576938 -2.2566547 -2.2565493 -2.2563598 -2.2562370 -2.2562147 -2.2561185 -2.2547846 -2.2547397 -0.4436564 -0.4146365 0.0772862 0.1118654 0.1652438 0.1860697 0.2224639 0.2319939 0.2735861 0.3045930 0.3145122 0.3488620 0.3588008 0.3627481 0.4014876 0.4624646 0.4809834 0.5362394 0.7797408 0.8321631 0.8677831 0.8823103 0.9577124 0.9696272 1.0248655 1.1290004 1.1417391 1.2381424 1.2646056 1.3105811 1.3397697 1.4073059 1.5156331 1.5324889 1.5503984 1.6192307 1.6501163 1.6615239 1.7146853 1.7362574 1.7748916 1.7940549 1.9173593 1.9781872 1.9958572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 487 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 487 128 allocate hpanel 0.5 MB dimensions 487 128 allocate spanelus 0.5 MB dimensions 487 128 allocate slen 0.5 MB dimensions 487 128 allocate x2 0.5 MB dimensions 487 128 allocate legendre 6.2 MB dimensions 487 13 128 allocate al,bl (row) 0.2 MB dimensions 487 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 487 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1283.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.160 721.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 481.255 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.20000 0.46667 144 MATRIX SIZE 487 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267327 -3.5260709 -3.5209148 -3.5202791 -3.5184320 -3.5171438 -2.2577210 -2.2576732 -2.2566192 -2.2565463 -2.2563009 -2.2562279 -2.2561383 -2.2560968 -2.2547958 -2.2547406 -0.4370793 -0.4220809 0.0878791 0.1016125 0.1652844 0.1855627 0.2224058 0.2344311 0.2742190 0.3056807 0.3140423 0.3507549 0.3587765 0.3632832 0.4007676 0.4669741 0.4723358 0.5307201 0.8054367 0.8282534 0.8601711 0.8672180 0.9661706 0.9698468 1.0202462 1.1199004 1.1523305 1.2429904 1.2583223 1.3161245 1.3301120 1.3796299 1.5504696 1.5612332 1.5909095 1.6140006 1.6346040 1.6674895 1.6876293 1.7191483 1.7522983 1.7724884 1.9420917 1.9727582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1534.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 467.670 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.689 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.24000 0.00000 145 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5265016 -3.5257309 -3.5212565 -3.5205128 -3.5183678 -3.5172128 -2.2577116 -2.2576727 -2.2566989 -2.2566343 -2.2565035 -2.2563911 -2.2561363 -2.2561146 -2.2549022 -2.2548735 -0.4601685 -0.3786709 0.0470336 0.1463857 0.1586597 0.1819720 0.1951921 0.2302225 0.2610725 0.2929635 0.3105893 0.3351134 0.3514211 0.3533646 0.4474522 0.4538763 0.4623973 0.5744461 0.7764351 0.7901792 0.8367829 0.9181269 0.9730033 1.0086585 1.1214174 1.1760986 1.1883765 1.2066344 1.2153471 1.2668775 1.2759248 1.3651357 1.4337334 1.4973641 1.5507787 1.6109778 1.6184214 1.7069197 1.7705218 1.8327641 1.8525164 1.9122677 1.9324111 1.9734101 1.9776887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 473.339 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.24000 0.06667 146 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265016 -3.5257315 -3.5212565 -3.5205127 -3.5183682 -3.5172131 -2.2576975 -2.2576770 -2.2567152 -2.2566455 -2.2565268 -2.2564027 -2.2561766 -2.2561271 -2.2549203 -2.2548498 -0.4594555 -0.3797760 0.0479558 0.1440835 0.1591114 0.1840844 0.1950327 0.2301315 0.2614922 0.2932675 0.3105794 0.3353357 0.3515037 0.3533646 0.4390679 0.4512435 0.4743414 0.5727000 0.7599582 0.8045093 0.8406986 0.9193190 0.9704295 1.0089756 1.1158583 1.1596698 1.1772848 1.2158209 1.2285920 1.2701220 1.2843959 1.3757607 1.4308729 1.4835943 1.5638525 1.5918390 1.6289964 1.7074260 1.7712641 1.8329418 1.8586626 1.9083583 1.9303152 1.9563052 1.9870340 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 487.261 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.727 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.24000 0.13333 147 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265024 -3.5257323 -3.5212565 -3.5205127 -3.5183684 -3.5172132 -2.2577138 -2.2576823 -2.2567152 -2.2566376 -2.2565477 -2.2563784 -2.2562005 -2.2561115 -2.2549196 -2.2548262 -0.4573354 -0.3829965 0.0506674 0.1383434 0.1602479 0.1888700 0.1950587 0.2299076 0.2626382 0.2941224 0.3105196 0.3360614 0.3517726 0.3533495 0.4255539 0.4529544 0.4881726 0.5678993 0.7409010 0.8169577 0.8526379 0.9227754 0.9620039 1.0099021 1.1005711 1.1409013 1.1669233 1.2119079 1.2346687 1.2953516 1.3129255 1.3954609 1.4171880 1.4823438 1.5333547 1.6034866 1.6348929 1.7082820 1.7799226 1.8344664 1.8503604 1.9005612 1.9302308 1.9509819 1.9673882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.103 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.24000 0.20000 148 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265005 -3.5257322 -3.5212571 -3.5205128 -3.5183685 -3.5172121 -2.2577141 -2.2576781 -2.2567017 -2.2565871 -2.2565223 -2.2563536 -2.2562012 -2.2561050 -2.2549117 -2.2548141 -0.4538643 -0.3880675 0.0550294 0.1307591 0.1617636 0.1913260 0.1986649 0.2296232 0.2641953 0.2953632 0.3103004 0.3373963 0.3522085 0.3533307 0.4146391 0.4562121 0.4968519 0.5611937 0.7283534 0.8241879 0.8665633 0.9285845 0.9464966 1.0114315 1.0851881 1.1272408 1.1593021 1.2040967 1.2348304 1.3226446 1.3600577 1.3775676 1.4367206 1.4921268 1.5043390 1.5753730 1.6753979 1.7059269 1.7835262 1.8224778 1.8420488 1.8825122 1.9253806 1.9467430 1.9588021 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1355.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1525.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 493.026 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.24000 0.26667 149 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265005 -3.5257313 -3.5212571 -3.5205128 -3.5183681 -3.5172104 -2.2577112 -2.2576811 -2.2566974 -2.2565429 -2.2564628 -2.2563272 -2.2562362 -2.2561086 -2.2549250 -2.2547535 -0.4491448 -0.3945960 0.0608426 0.1221600 0.1633653 0.1907423 0.2054693 0.2293588 0.2658051 0.2967336 0.3097800 0.3393378 0.3527731 0.3533468 0.4077696 0.4605798 0.4973815 0.5537032 0.7261165 0.8300621 0.8735391 0.9242475 0.9379024 1.0132196 1.0760696 1.1220412 1.1442275 1.2064763 1.2382535 1.3304354 1.3563761 1.4164388 1.4608339 1.4693834 1.5259751 1.5527176 1.6958659 1.7087555 1.7723417 1.7987569 1.8356065 1.8628563 1.9127016 1.9464467 1.9613855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1339.486 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1506.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 487.086 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.24000 0.33333 150 MATRIX SIZE 494 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265005 -3.5257308 -3.5212562 -3.5205124 -3.5183676 -3.5172093 -2.2576843 -2.2576461 -2.2566859 -2.2565408 -2.2564240 -2.2562515 -2.2562229 -2.2560993 -2.2548581 -2.2547294 -0.4433451 -0.4020977 0.0678783 0.1129756 0.1647888 0.1897919 0.2119747 0.2291491 0.2671922 0.2979462 0.3089391 0.3414706 0.3531509 0.3536687 0.4057185 0.4654184 0.4904394 0.5457774 0.7355247 0.8355306 0.8690927 0.9006188 0.9495589 1.0143112 1.0728934 1.1226084 1.1302807 1.2135444 1.2470303 1.3121368 1.3450046 1.4434450 1.4705736 1.4884219 1.5444800 1.5710674 1.6740376 1.7144170 1.7536160 1.7828222 1.8111845 1.8407095 1.9115343 1.9613609 1.9810219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 491 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 491 128 allocate hpanel 0.5 MB dimensions 491 128 allocate spanelus 0.5 MB dimensions 491 128 allocate slen 0.5 MB dimensions 491 128 allocate x2 0.5 MB dimensions 491 128 allocate legendre 6.2 MB dimensions 491 13 128 allocate al,bl (row) 0.2 MB dimensions 491 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 491 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1315.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1691.011 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 464.199 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.24000 0.40000 151 MATRIX SIZE 491 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5264999 -3.5257302 -3.5212552 -3.5205123 -3.5183668 -3.5172074 -2.2576777 -2.2576521 -2.2566553 -2.2565409 -2.2563810 -2.2562382 -2.2562072 -2.2561028 -2.2547676 -2.2547125 -0.4367842 -0.4099705 0.0758908 0.1035136 0.1658363 0.1890182 0.2169319 0.2290093 0.2681884 0.2988238 0.3080084 0.3431608 0.3532094 0.3542417 0.4081195 0.4685215 0.4814671 0.5381581 0.7545289 0.8351096 0.8572883 0.8828905 0.9608804 1.0141242 1.0734281 1.1076653 1.1418240 1.2210098 1.2503653 1.3020418 1.3280917 1.4127523 1.5046777 1.5400669 1.5709959 1.6051244 1.6449714 1.6923280 1.7298989 1.7634222 1.7869232 1.8148679 1.9442476 1.9804100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1984.925 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1701.364 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 496.231 Mflops Seclr4(Backtransform (CPU)) : 0.020 178.522 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.24000 0.46667 152 MATRIX SIZE 492 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5264995 -3.5257305 -3.5212549 -3.5205117 -3.5183675 -3.5172067 -2.2576823 -2.2576593 -2.2566441 -2.2565467 -2.2563317 -2.2562819 -2.2561441 -2.2560919 -2.2547960 -2.2547338 -0.4305545 -0.4169122 0.0845779 0.0940944 0.1663810 0.1885913 0.2196032 0.2289383 0.2686984 0.2992746 0.3073694 0.3440155 0.3532234 0.3545895 0.4119445 0.4656419 0.4790982 0.5331099 0.7779181 0.8156446 0.8587805 0.8714830 0.9681167 1.0132851 1.0757848 1.0965431 1.1549612 1.2279296 1.2406329 1.2996259 1.3284855 1.3835567 1.5378178 1.5770910 1.5939655 1.6269438 1.6362450 1.6649103 1.6988411 1.7335271 1.7858060 1.7964876 1.9870670 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1364.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1364.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 496.014 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.689 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.28000 0.00000 153 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5262205 -3.5253539 -3.5216330 -3.5207913 -3.5182947 -3.5172842 -2.2576290 -2.2575988 -2.2566991 -2.2566285 -2.2565263 -2.2563956 -2.2562068 -2.2561288 -2.2548739 -2.2548489 -0.4509414 -0.3777623 0.0606582 0.1338905 0.1422284 0.1784704 0.1981140 0.2376350 0.2561629 0.2944516 0.3052699 0.3318388 0.3435030 0.3470840 0.4355842 0.4426346 0.4636634 0.5704078 0.7796569 0.8067083 0.8443412 0.9367923 0.9709971 1.0557323 1.0956890 1.1610430 1.1671433 1.2192239 1.2262737 1.2456808 1.2849565 1.3331769 1.4439092 1.5097368 1.5151083 1.6321690 1.6371971 1.7607805 1.7786083 1.8461330 1.8785305 1.9121419 1.9677210 1.9818145 1.9831507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1364.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1364.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 528.015 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.344 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.28000 0.06667 154 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5262195 -3.5253539 -3.5216326 -3.5207926 -3.5182946 -3.5172839 -2.2576319 -2.2576152 -2.2566984 -2.2565824 -2.2565480 -2.2563761 -2.2561756 -2.2561272 -2.2548870 -2.2547938 -0.4502775 -0.3787084 0.0606393 0.1313203 0.1445537 0.1797466 0.1979019 0.2375392 0.2565285 0.2944000 0.3053484 0.3320195 0.3435958 0.3470668 0.4250838 0.4524163 0.4667257 0.5689563 0.7647130 0.8170437 0.8493666 0.9368251 0.9682082 1.0520519 1.0946123 1.1557570 1.1666932 1.1984666 1.2407285 1.2633321 1.2878446 1.3435961 1.4234824 1.5131376 1.5382427 1.6003634 1.6496241 1.7592323 1.7810884 1.8442904 1.8798631 1.9177313 1.9554772 1.9699878 1.9949368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1235.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 548.916 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.103 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.28000 0.13333 155 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5262196 -3.5253539 -3.5216327 -3.5207928 -3.5182948 -3.5172838 -2.2576347 -2.2576181 -2.2567012 -2.2565864 -2.2565448 -2.2563675 -2.2561906 -2.2561326 -2.2548859 -2.2547915 -0.4483041 -0.3814764 0.0607884 0.1256594 0.1494831 0.1831596 0.1973532 0.2373012 0.2575037 0.2942673 0.3054344 0.3325756 0.3438894 0.3470345 0.4141878 0.4594016 0.4770603 0.5648762 0.7424221 0.8267204 0.8627570 0.9371048 0.9585891 1.0440704 1.0936558 1.1486242 1.1555124 1.1886653 1.2452037 1.2859912 1.3174592 1.3629536 1.3951655 1.5255368 1.5436907 1.5942193 1.6355005 1.7512799 1.7950157 1.8352694 1.8727859 1.9331540 1.9387062 1.9606076 1.9960707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1380.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 517.715 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.863 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.28000 0.20000 156 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5262213 -3.5253547 -3.5216327 -3.5207926 -3.5182946 -3.5172834 -2.2576674 -2.2576312 -2.2567136 -2.2565619 -2.2565383 -2.2563315 -2.2562841 -2.2561099 -2.2548850 -2.2547949 -0.4450792 -0.3858646 0.0615723 0.1183544 0.1553582 0.1877912 0.1967734 0.2370160 0.2588193 0.2941118 0.3052373 0.3335015 0.3443814 0.3469904 0.4071391 0.4638602 0.4882685 0.5589882 0.7240892 0.8328506 0.8742551 0.9365392 0.9432939 1.0393309 1.0944318 1.1333559 1.1494340 1.1893445 1.2455981 1.3052769 1.3431352 1.3725004 1.4100995 1.5007156 1.5525063 1.5852720 1.6532999 1.7313558 1.8014154 1.8235512 1.8694818 1.9144971 1.9294146 1.9719669 1.9962181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 517.715 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.751 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.28000 0.26667 157 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5262200 -3.5253549 -3.5216332 -3.5207927 -3.5182953 -3.5172815 -2.2576681 -2.2576334 -2.2566967 -2.2565663 -2.2565110 -2.2563268 -2.2562618 -2.2561282 -2.2548330 -2.2547921 -0.4407048 -0.3915621 0.0634408 0.1100992 0.1610198 0.1919066 0.1973737 0.2367475 0.2601727 0.2939958 0.3045101 0.3346380 0.3449997 0.3469490 0.4050549 0.4683026 0.4938269 0.5524439 0.7145085 0.8384565 0.8726756 0.9189415 0.9454057 1.0400255 1.0958802 1.1244199 1.1402197 1.2021755 1.2425348 1.3081171 1.3350985 1.4245666 1.4407657 1.4694045 1.5508548 1.5798108 1.6906937 1.7052981 1.7883656 1.8133528 1.8541822 1.9019630 1.9262237 1.9648414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1347.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 521.666 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.537 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.28000 0.33333 158 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5262198 -3.5253539 -3.5216317 -3.5207925 -3.5182932 -3.5172811 -2.2576664 -2.2576208 -2.2566782 -2.2565614 -2.2564710 -2.2562664 -2.2562373 -2.2560956 -2.2548398 -2.2547145 -0.4353453 -0.3981748 0.0666669 0.1014492 0.1655896 0.1928208 0.2011849 0.2365471 0.2613307 0.2939643 0.3033148 0.3356548 0.3456113 0.3469325 0.4083492 0.4720313 0.4920537 0.5459059 0.7167729 0.8412333 0.8573035 0.9028686 0.9533380 1.0410571 1.0955090 1.1225193 1.1401809 1.2133076 1.2444546 1.2863730 1.3419854 1.4376828 1.4626667 1.4919307 1.5375561 1.6084397 1.6606200 1.7253165 1.7602293 1.8146065 1.8276675 1.8829699 1.9116473 1.9868181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3994.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1198.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 499.263 Mflops Seclr4(Backtransform (CPU)) : 0.010 358.497 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.28000 0.40000 159 MATRIX SIZE 493 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5262193 -3.5253544 -3.5216317 -3.5207914 -3.5182926 -3.5172790 -2.2576673 -2.2576166 -2.2566706 -2.2565658 -2.2564374 -2.2563009 -2.2561868 -2.2561024 -2.2547213 -2.2546948 -0.4292981 -0.4051937 0.0713125 0.0929068 0.1686679 0.1925075 0.2053696 0.2364145 0.2621447 0.2939997 0.3020346 0.3363618 0.3460382 0.3469431 0.4160750 0.4707328 0.4887510 0.5396791 0.7304187 0.8203984 0.8577061 0.8900503 0.9614889 1.0386512 1.0917719 1.1281778 1.1503478 1.2162215 1.2427163 1.2797023 1.3349030 1.4188110 1.4771043 1.5427263 1.5643896 1.6120677 1.6510676 1.7055270 1.7396840 1.7909738 1.8220697 1.8633712 1.9238126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3969.850 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1323.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 496.231 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.28000 0.46667 160 MATRIX SIZE 492 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5262187 -3.5253535 -3.5216311 -3.5207915 -3.5182936 -3.5172787 -2.2576675 -2.2575896 -2.2566602 -2.2565187 -2.2564043 -2.2562845 -2.2561527 -2.2560797 -2.2547919 -2.2546994 -0.4235391 -0.4114819 0.0771480 0.0850433 0.1701855 0.1922367 0.2078219 0.2363503 0.2625614 0.2940460 0.3011939 0.3366933 0.3462427 0.3469671 0.4243582 0.4636552 0.4893681 0.5354001 0.7499358 0.7937144 0.8664919 0.8784377 0.9668616 1.0353113 1.0890648 1.1329449 1.1632228 1.2176455 1.2310743 1.2805478 1.3387811 1.3905856 1.5077971 1.5483184 1.6026184 1.6201845 1.6610557 1.6699106 1.7263762 1.7519484 1.8324286 1.8467777 1.9649953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1029.217 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1764.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 484.337 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.32000 0.00000 161 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5258965 -3.5249490 -3.5220393 -3.5211132 -3.5182106 -3.5173631 -2.2575867 -2.2575656 -2.2567459 -2.2565690 -2.2565346 -2.2563505 -2.2562248 -2.2561189 -2.2548442 -2.2547420 -0.4409698 -0.3777819 0.0757676 0.1211553 0.1231665 0.1791013 0.2016650 0.2457128 0.2507549 0.2958395 0.3009390 0.3267917 0.3363528 0.3402980 0.4210730 0.4300277 0.4727683 0.5650460 0.7881443 0.8236684 0.8531811 0.9560879 0.9599278 1.0710102 1.0797659 1.1366453 1.1687822 1.2330007 1.2343951 1.2359337 1.2855143 1.3374858 1.4175276 1.4819499 1.5665957 1.6541074 1.6573088 1.7838509 1.8128696 1.8460425 1.8593025 1.8947216 1.9773498 1.9866713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1372.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1764.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 470.499 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.32000 0.06667 162 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5258956 -3.5249480 -3.5220396 -3.5211140 -3.5182126 -3.5173629 -2.2575892 -2.2575721 -2.2567408 -2.2565642 -2.2565209 -2.2563430 -2.2562206 -2.2561165 -2.2548687 -2.2547637 -0.4403683 -0.3785503 0.0738323 0.1180215 0.1279763 0.1800965 0.2014734 0.2455784 0.2510961 0.2953140 0.3012046 0.3268742 0.3364809 0.3402797 0.4131108 0.4403477 0.4739463 0.5639318 0.7736243 0.8306950 0.8595273 0.9517427 0.9601855 1.0517045 1.0982061 1.1381329 1.1667087 1.1988442 1.2357455 1.2763638 1.2949113 1.3381212 1.3959559 1.5066489 1.5714853 1.6177221 1.6715406 1.7805453 1.8087902 1.8420980 1.8628514 1.9074674 1.9711899 1.9832943 1.9992310 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1764.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 470.499 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.206 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.32000 0.13333 163 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5258956 -3.5249474 -3.5220397 -3.5211148 -3.5182130 -3.5173624 -2.2575877 -2.2575585 -2.2567414 -2.2565645 -2.2565237 -2.2563345 -2.2562573 -2.2561267 -2.2548712 -2.2547683 -0.4385825 -0.3808077 0.0696320 0.1126259 0.1370429 0.1827139 0.2009428 0.2452750 0.2519522 0.2941820 0.3015236 0.3271164 0.3368268 0.3402399 0.4055932 0.4541488 0.4778413 0.5607346 0.7488431 0.8373731 0.8726875 0.9416363 0.9575716 1.0357077 1.1138149 1.1365889 1.1619571 1.1787316 1.2442143 1.3038954 1.3235633 1.3477399 1.3662455 1.5375751 1.5799813 1.5919172 1.6523111 1.7590901 1.8171068 1.8358803 1.8676821 1.9323614 1.9533178 1.9807785 1.9952452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1534.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 454.680 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.32000 0.20000 164 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5258958 -3.5249473 -3.5220397 -3.5211145 -3.5182127 -3.5173619 -2.2575856 -2.2575588 -2.2567489 -2.2565632 -2.2565291 -2.2563047 -2.2562774 -2.2561108 -2.2548631 -2.2547628 -0.4356711 -0.3844139 0.0655629 0.1054469 0.1478639 0.1862192 0.2002129 0.2449785 0.2530293 0.2929482 0.3012497 0.3274965 0.3373229 0.3401970 0.4026767 0.4651417 0.4850179 0.5559335 0.7256374 0.8424626 0.8764680 0.9287086 0.9537325 1.0318491 1.1146972 1.1310053 1.1549241 1.1864077 1.2594910 1.3042024 1.3229347 1.3798893 1.3853760 1.5110852 1.5911574 1.6122443 1.6357057 1.7218134 1.8020928 1.8465787 1.8835670 1.9329063 1.9440785 1.9810189 1.9932063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1364.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 496.014 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.32000 0.26667 165 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5258958 -3.5249470 -3.5220386 -3.5211146 -3.5182128 -3.5173609 -2.2575858 -2.2575530 -2.2567386 -2.2565551 -2.2565237 -2.2562835 -2.2562602 -2.2561225 -2.2548177 -2.2547663 -0.4317361 -0.3891462 0.0629568 0.0972817 0.1583708 0.1899910 0.1994810 0.2447537 0.2540870 0.2918769 0.3001918 0.3279226 0.3378301 0.3401711 0.4051092 0.4720338 0.4928501 0.5504098 0.7091019 0.8465821 0.8613248 0.9192892 0.9529766 1.0349533 1.1057912 1.1280353 1.1570450 1.2069334 1.2646022 1.2937886 1.3187445 1.4109715 1.4398144 1.4757945 1.5588504 1.6370866 1.6693843 1.6879109 1.7701988 1.8555944 1.8839742 1.9341886 1.9420819 1.9739542 1.9803303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3994.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1198.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 515.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.650 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.32000 0.33333 166 MATRIX SIZE 493 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5258951 -3.5249475 -3.5220389 -3.5211134 -3.5182102 -3.5173606 -2.2576048 -2.2575399 -2.2567082 -2.2565678 -2.2564639 -2.2562837 -2.2561821 -2.2560748 -2.2548084 -2.2546870 -0.4269370 -0.3947076 0.0623309 0.0889521 0.1669983 0.1934874 0.1990222 0.2446135 0.2549742 0.2910981 0.2986152 0.3282937 0.3382165 0.3401886 0.4127670 0.4752808 0.4967816 0.5451377 0.7034179 0.8277155 0.8580632 0.9101087 0.9560965 1.0343850 1.1013540 1.1334929 1.1628185 1.2273057 1.2626172 1.2734681 1.3338653 1.4274620 1.4533434 1.5009529 1.5319792 1.6277720 1.6736083 1.7135298 1.7431040 1.8580572 1.8652965 1.9191478 1.9317269 1.9615715 1.9869804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1198.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 515.368 Mflops Seclr4(Backtransform (CPU)) : 0.020 185.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.32000 0.40000 167 MATRIX SIZE 493 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5258947 -3.5249476 -3.5220402 -3.5211136 -3.5182106 -3.5173587 -2.2576288 -2.2575469 -2.2567076 -2.2565842 -2.2564423 -2.2563081 -2.2561707 -2.2560928 -2.2546961 -2.2546854 -0.4215472 -0.4006931 0.0637302 0.0812104 0.1728274 0.1957973 0.1993852 0.2445326 0.2555791 0.2906235 0.2970527 0.3285546 0.3384445 0.3402041 0.4244234 0.4724615 0.4979505 0.5404978 0.7101826 0.7964451 0.8662366 0.8991299 0.9607966 1.0280145 1.1008055 1.1484788 1.1687971 1.2339651 1.2568227 1.2711397 1.3381952 1.4214572 1.4575021 1.5196378 1.5638059 1.5988677 1.6771227 1.7088801 1.7531910 1.8245996 1.8736950 1.9086333 1.9160093 1.9617271 1.9910646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1355.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1525.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.32000 0.46667 168 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5258952 -3.5249480 -3.5220403 -3.5211137 -3.5182121 -3.5173588 -2.2576413 -2.2575441 -2.2567371 -2.2565992 -2.2564650 -2.2563532 -2.2561676 -2.2560934 -2.2547939 -2.2546996 -0.4164096 -0.4061575 0.0665200 0.0751443 0.1756557 0.1964312 0.2003790 0.2444978 0.2558884 0.2904345 0.2960475 0.3286735 0.3385359 0.3402198 0.4365339 0.4640908 0.4992941 0.5373007 0.7248570 0.7695578 0.8762840 0.8874881 0.9644303 1.0222049 1.1011775 1.1598540 1.1756934 1.2350999 1.2456309 1.2745475 1.3460865 1.3996358 1.4798827 1.5153554 1.5759044 1.6192742 1.6609422 1.7043821 1.7594335 1.7913108 1.8849608 1.9009492 1.9340905 1.9662200 1.9908312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1272.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.36000 0.00000 169 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5255349 -3.5245200 -3.5224705 -3.5214733 -3.5181256 -3.5174489 -2.2575513 -2.2575377 -2.2567331 -2.2566080 -2.2565917 -2.2563420 -2.2562795 -2.2561495 -2.2548452 -2.2547902 -0.4305808 -0.3790905 0.0918406 0.1067327 0.1091960 0.1785854 0.2058042 0.2449660 0.2543398 0.2970538 0.2977798 0.3198061 0.3301178 0.3333790 0.4101378 0.4176098 0.4835445 0.5582604 0.8010782 0.8407619 0.8628222 0.9432167 0.9741772 1.0472263 1.0766820 1.1175544 1.1685254 1.2334763 1.2458545 1.2633438 1.2690086 1.3784318 1.3890557 1.4587374 1.6297446 1.6772881 1.6782281 1.7800117 1.8007608 1.8371393 1.8591318 1.8903833 1.9377690 1.9680435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 537.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.500 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.36000 0.06667 170 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5255350 -3.5245195 -3.5224700 -3.5214727 -3.5181247 -3.5174487 -2.2575484 -2.2575329 -2.2567297 -2.2565800 -2.2565501 -2.2563363 -2.2562878 -2.2561233 -2.2548638 -2.2547566 -0.4300578 -0.3796671 0.0845479 0.1056888 0.1169153 0.1796721 0.2056452 0.2451295 0.2543280 0.2957000 0.2986704 0.3197936 0.3302292 0.3333641 0.4043800 0.4269639 0.4844381 0.5574976 0.7866505 0.8446134 0.8700208 0.9387555 0.9735721 1.0325511 1.0952508 1.1182923 1.1664274 1.2052492 1.2576543 1.2709780 1.2960534 1.3579443 1.3909614 1.4794283 1.6282857 1.6436991 1.6943663 1.7707535 1.7976341 1.8284508 1.8707133 1.9047718 1.9310760 1.9765949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1388.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.36000 0.13333 171 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5255343 -3.5245199 -3.5224698 -3.5214734 -3.5181244 -3.5174485 -2.2575808 -2.2575425 -2.2567309 -2.2565930 -2.2565565 -2.2563144 -2.2563030 -2.2561326 -2.2548541 -2.2547580 -0.4285085 -0.3813698 0.0742817 0.1004206 0.1309773 0.1824710 0.2051932 0.2455753 0.2542655 0.2938942 0.2990416 0.3197677 0.3304991 0.3333252 0.4004123 0.4412539 0.4871586 0.5552658 0.7599635 0.8487564 0.8784927 0.9284981 0.9710970 1.0200007 1.1094104 1.1250755 1.1689662 1.1808568 1.2634807 1.2885682 1.3319952 1.3475964 1.3840002 1.5179644 1.5906138 1.6521626 1.6724547 1.7405158 1.7894760 1.8411946 1.8806236 1.9185573 1.9311557 1.9904099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1553.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 487.261 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.36000 0.20000 172 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5255342 -3.5245199 -3.5224682 -3.5214736 -3.5181239 -3.5174486 -2.2575606 -2.2575338 -2.2567238 -2.2565927 -2.2565368 -2.2563140 -2.2562599 -2.2561139 -2.2548516 -2.2547553 -0.4259913 -0.3841165 0.0657168 0.0929535 0.1454195 0.1860449 0.2045388 0.2462258 0.2541514 0.2921577 0.2984363 0.3197730 0.3308278 0.3333078 0.4014588 0.4557638 0.4917992 0.5517821 0.7328984 0.8524274 0.8677773 0.9238345 0.9654021 1.0205904 1.0995038 1.1367331 1.1666446 1.1930123 1.2743432 1.2817051 1.3451046 1.3718354 1.4011785 1.5209818 1.5840199 1.6361048 1.6736767 1.7005096 1.7695358 1.8556678 1.8948443 1.9139426 1.9515679 1.9821026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1525.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 493.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.587 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.36000 0.26667 173 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5255329 -3.5245197 -3.5224685 -3.5214724 -3.5181232 -3.5174474 -2.2575516 -2.2575282 -2.2567112 -2.2565569 -2.2564968 -2.2562992 -2.2562215 -2.2561025 -2.2547819 -2.2547538 -0.4226075 -0.3877688 0.0595709 0.0845864 0.1587216 0.1895925 0.2038003 0.2469893 0.2539762 0.2906615 0.2969831 0.3198219 0.3311321 0.3332949 0.4077296 0.4675605 0.4980147 0.5475548 0.7104305 0.8366745 0.8609114 0.9226761 0.9598106 1.0237817 1.0934072 1.1344710 1.1742390 1.2189828 1.2666651 1.2925744 1.3507181 1.3838231 1.4544090 1.4866854 1.5699916 1.6438912 1.6591481 1.7049534 1.7399477 1.8540762 1.9084717 1.9177094 1.9603965 1.9740642 1.9984143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1355.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 542.329 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.36000 0.33333 174 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5255323 -3.5245183 -3.5224699 -3.5214730 -3.5181225 -3.5174471 -2.2575448 -2.2574889 -2.2567166 -2.2565690 -2.2564800 -2.2563580 -2.2562010 -2.2561106 -2.2547882 -2.2546699 -0.4185099 -0.3921285 0.0560207 0.0763669 0.1697678 0.1926498 0.2030297 0.2477540 0.2537278 0.2895215 0.2951263 0.3198895 0.3313272 0.3333031 0.4186309 0.4741439 0.5038092 0.5434828 0.6969477 0.8039097 0.8676812 0.9174300 0.9579036 1.0188057 1.0949843 1.1408070 1.1744874 1.2481211 1.2637187 1.3099122 1.3394188 1.4108357 1.4492642 1.5124360 1.5379012 1.6068387 1.6911658 1.7060917 1.7426729 1.8494593 1.9034016 1.9215027 1.9426577 1.9551846 1.9805525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3994.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1331.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 484.134 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.650 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.36000 0.40000 175 MATRIX SIZE 493 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5255331 -3.5245185 -3.5224696 -3.5214731 -3.5181223 -3.5174454 -2.2575713 -2.2574886 -2.2566918 -2.2566025 -2.2564655 -2.2563799 -2.2561644 -2.2561067 -2.2546755 -2.2546572 -0.4139426 -0.3969044 0.0549462 0.0692052 0.1776375 0.1950549 0.2022377 0.2484017 0.2534689 0.2888119 0.2934063 0.3199506 0.3314566 0.3333169 0.4328484 0.4737352 0.5071007 0.5403710 0.6957491 0.7715519 0.8763209 0.9083655 0.9594137 1.0093144 1.0982096 1.1499526 1.1767417 1.2694536 1.2727335 1.3119081 1.3366791 1.4187088 1.4459238 1.5008103 1.5524397 1.5955899 1.6614966 1.7356408 1.7742871 1.8394940 1.8851349 1.9201592 1.9331539 1.9377530 1.9678515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1010.728 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1516.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 490.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.789 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.36000 0.46667 176 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5255329 -3.5245188 -3.5224697 -3.5214732 -3.5181238 -3.5174454 -2.2575760 -2.2574808 -2.2567043 -2.2566155 -2.2564747 -2.2563891 -2.2561586 -2.2561046 -2.2547573 -2.2546682 -0.4096017 -0.4013613 0.0556272 0.0642940 0.1816745 0.1966542 0.2015111 0.2487851 0.2532858 0.2885057 0.2923372 0.3199782 0.3315108 0.3333238 0.4474550 0.4663153 0.5085732 0.5384872 0.7045390 0.7458786 0.8859555 0.8979917 0.9617218 1.0022111 1.1008574 1.1476035 1.1906430 1.2770165 1.2821570 1.2996076 1.3478319 1.4098550 1.4577095 1.4846348 1.5502943 1.6003620 1.6725687 1.7258814 1.7981489 1.8258948 1.8902403 1.9171871 1.9325875 1.9433401 1.9560406 1.9732209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1066.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1600.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 517.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.40000 0.00000 177 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5251411 -3.5240759 -3.5229161 -3.5218649 -3.5180313 -3.5175421 -2.2575186 -2.2574929 -2.2567808 -2.2566194 -2.2565936 -2.2563844 -2.2562994 -2.2561414 -2.2548339 -2.2547759 -0.4201586 -0.3819783 0.0943161 0.0974323 0.1098823 0.1751428 0.2104772 0.2389794 0.2633939 0.2959001 0.2981276 0.3118917 0.3244180 0.3267834 0.4024860 0.4075778 0.4950489 0.5500549 0.8175226 0.8572190 0.8724785 0.9233758 0.9874147 1.0254217 1.0695030 1.1037546 1.1582144 1.2128471 1.2623844 1.2643972 1.3276353 1.3629797 1.3881001 1.4768844 1.6862248 1.6947217 1.7072265 1.7263747 1.7939820 1.8227431 1.8480883 1.8766577 1.9139134 1.9809248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1388.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1785.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 555.556 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.40000 0.06667 178 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5251400 -3.5240749 -3.5229164 -3.5218648 -3.5180311 -3.5175401 -2.2574906 -2.2574841 -2.2567418 -2.2565990 -2.2565610 -2.2563382 -2.2562878 -2.2561445 -2.2548411 -2.2547368 -0.4197332 -0.3823570 0.0856027 0.0953554 0.1195112 0.1765686 0.2103538 0.2390946 0.2633616 0.2951576 0.2982458 0.3118036 0.3244825 0.3267761 0.3989892 0.4154535 0.4957849 0.5496316 0.8031344 0.8583832 0.8782690 0.9196911 0.9867829 1.0170566 1.0847195 1.1024056 1.1577818 1.2109161 1.2396038 1.3021139 1.3309536 1.3372009 1.4166424 1.4790798 1.6524435 1.7016293 1.7108848 1.7258215 1.7766983 1.8198571 1.8533854 1.8909014 1.9196709 1.9852370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1372.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 499.014 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.40000 0.13333 179 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5251395 -3.5240748 -3.5229148 -3.5218655 -3.5180303 -3.5175400 -2.2575485 -2.2574855 -2.2567280 -2.2565523 -2.2565354 -2.2563319 -2.2562435 -2.2561318 -2.2548239 -2.2547341 -0.4184769 -0.3834839 0.0736398 0.0894845 0.1344436 0.1801956 0.2099994 0.2394163 0.2632668 0.2936465 0.2979344 0.3115655 0.3246328 0.3267575 0.3985271 0.4285964 0.4979832 0.5483653 0.7750745 0.8604322 0.8741063 0.9170192 0.9851099 1.0096541 1.0943319 1.1123307 1.1660858 1.1901513 1.2520916 1.3015500 1.3301583 1.3657554 1.4348008 1.4989144 1.6061471 1.6884155 1.7043909 1.7177243 1.7480340 1.8275226 1.8538797 1.9100476 1.9391021 1.9981418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.020 184.375 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.40000 0.20000 180 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5251396 -3.5240755 -3.5229149 -3.5218655 -3.5180305 -3.5175401 -2.2575415 -2.2574837 -2.2567387 -2.2565794 -2.2565347 -2.2563328 -2.2562545 -2.2561482 -2.2547893 -2.2547485 -0.4164481 -0.3853255 0.0632847 0.0814705 0.1493549 0.1847268 0.2094699 0.2398694 0.2631095 0.2919669 0.2968017 0.3112945 0.3248031 0.3267411 0.4031157 0.4436323 0.5015961 0.5463055 0.7451039 0.8465372 0.8665245 0.9206757 0.9764488 1.0139061 1.0854185 1.1334022 1.1676816 1.1982268 1.2509869 1.3066126 1.3399238 1.4180706 1.4289026 1.5240956 1.5757912 1.6482540 1.6692683 1.7252878 1.7382584 1.8139312 1.8604607 1.9356068 1.9595797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1380.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 534.415 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.40000 0.26667 181 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5251398 -3.5240748 -3.5229156 -3.5218646 -3.5180301 -3.5175398 -2.2575356 -2.2574738 -2.2567437 -2.2566169 -2.2565079 -2.2563904 -2.2561908 -2.2561243 -2.2547676 -2.2547445 -0.4137438 -0.3878186 0.0552888 0.0728074 0.1629326 0.1890575 0.2088538 0.2403855 0.2629204 0.2904190 0.2950279 0.3110804 0.3249569 0.3267326 0.4124803 0.4581767 0.5064607 0.5436568 0.7179714 0.8137418 0.8716796 0.9229298 0.9664446 1.0135276 1.0856482 1.1372171 1.1710198 1.2284333 1.2478184 1.3271499 1.3583849 1.4137643 1.4702436 1.5004702 1.5793510 1.6217855 1.6389715 1.7012462 1.7608260 1.7991756 1.8601294 1.9590888 1.9830384 1.9910107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 567.844 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.40000 0.33333 182 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5251394 -3.5240747 -3.5229152 -3.5218652 -3.5180291 -3.5175394 -2.2575421 -2.2574747 -2.2567424 -2.2565973 -2.2564842 -2.2564036 -2.2561864 -2.2561244 -2.2547557 -2.2546850 -0.4105053 -0.3908595 0.0499155 0.0646525 0.1742749 0.1925080 0.2081863 0.2408777 0.2627303 0.2891855 0.2930451 0.3109431 0.3250719 0.3267319 0.4257317 0.4691106 0.5117498 0.5409685 0.6977175 0.7794794 0.8786700 0.9213879 0.9599169 1.0039268 1.0892100 1.1409481 1.1724736 1.2622138 1.2641937 1.3418731 1.3858133 1.3961629 1.4562408 1.5233752 1.5478236 1.5883124 1.6660545 1.6854173 1.7793805 1.7968039 1.8581400 1.9507849 1.9715575 1.9802137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2033.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1525.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 493.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.40000 0.40000 183 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5251379 -3.5240748 -3.5229154 -3.5218652 -3.5180288 -3.5175380 -2.2575120 -2.2574578 -2.2567125 -2.2566168 -2.2564754 -2.2564109 -2.2561749 -2.2561323 -2.2546569 -2.2546502 -0.4069422 -0.3942714 0.0471501 0.0579424 0.1826386 0.1947601 0.2075030 0.2412648 0.2625691 0.2883798 0.2913132 0.3108637 0.3251774 0.3267362 0.4412928 0.4733246 0.5155596 0.5391991 0.6883898 0.7478409 0.8868452 0.9157471 0.9582534 0.9923688 1.0911310 1.1352275 1.1894725 1.2814320 1.2985419 1.3494341 1.3780274 1.4098797 1.4377087 1.4975880 1.5350018 1.5920707 1.6522024 1.7281582 1.7869718 1.8019551 1.8654009 1.9034941 1.9581638 1.9832407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2021.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 505.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.663 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.40000 0.46667 184 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5251366 -3.5240740 -3.5229155 -3.5218667 -3.5180303 -3.5175372 -2.2574986 -2.2574474 -2.2566993 -2.2566626 -2.2564699 -2.2564179 -2.2561363 -2.2561088 -2.2547318 -2.2546614 -0.4035875 -0.3975447 0.0464867 0.0537365 0.1872513 0.1957755 0.2069867 0.2414856 0.2624795 0.2880289 0.2902520 0.3108336 0.3252196 0.3267365 0.4564569 0.4692418 0.5169749 0.5386238 0.6904092 0.7241853 0.8951461 0.9081253 0.9595429 0.9842255 1.0931769 1.1269677 1.2100215 1.2879013 1.3273347 1.3457243 1.3691837 1.4206633 1.4378131 1.4663477 1.5268712 1.5783173 1.6879636 1.7353897 1.7903250 1.8044079 1.8832686 1.8867626 1.9395747 1.9486046 1.9927565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.003 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.44000 0.00000 185 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5247193 -3.5236213 -3.5233695 -3.5222816 -3.5179336 -3.5176361 -2.2574618 -2.2574390 -2.2566776 -2.2565540 -2.2565142 -2.2563795 -2.2562510 -2.2561253 -2.2547746 -2.2547491 -0.4101294 -0.3866121 0.0864488 0.0894851 0.1265140 0.1678826 0.2156232 0.2329289 0.2727119 0.2946281 0.2990064 0.3042642 0.3197029 0.3212045 0.3978465 0.4006692 0.5068681 0.5405522 0.8365741 0.8714546 0.8806683 0.9020349 0.9920902 1.0075775 1.0707577 1.0942855 1.1503264 1.1861401 1.2734248 1.2840690 1.3387493 1.3667933 1.3973748 1.5241217 1.6530744 1.7111258 1.7288603 1.7487784 1.7870626 1.7928768 1.8172935 1.8785843 1.9055569 1.9690943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1388.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1785.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 505.051 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.44000 0.06667 186 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5247194 -3.5236223 -3.5233696 -3.5222823 -3.5179341 -3.5176368 -2.2574626 -2.2574333 -2.2566871 -2.2566041 -2.2565510 -2.2564113 -2.2562430 -2.2561684 -2.2547894 -2.2547690 -0.4098237 -0.3867964 0.0814674 0.0869707 0.1321557 0.1698680 0.2155318 0.2329815 0.2726766 0.2943053 0.2986702 0.3040250 0.3197250 0.3211980 0.3967126 0.4066047 0.5074408 0.5404360 0.8222458 0.8714757 0.8783062 0.9028554 0.9929857 1.0089280 1.0763950 1.0911560 1.1538464 1.1963185 1.2424928 1.2995745 1.3345659 1.3899932 1.4084603 1.5218518 1.6475127 1.6795919 1.7383369 1.7475621 1.7573430 1.8051804 1.8205183 1.8928831 1.9131631 1.9685248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1372.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 499.014 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.44000 0.13333 187 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5247187 -3.5236223 -3.5233701 -3.5222821 -3.5179335 -3.5176365 -2.2574633 -2.2574136 -2.2566504 -2.2566110 -2.2565248 -2.2563861 -2.2562401 -2.2561647 -2.2548031 -2.2547163 -0.4089248 -0.3873517 0.0714270 0.0804304 0.1440954 0.1748704 0.2152801 0.2331385 0.2725834 0.2934158 0.2977126 0.3034339 0.3197980 0.3211883 0.3995556 0.4177707 0.5091396 0.5400707 0.7933380 0.8562556 0.8746641 0.9087362 0.9971641 1.0065594 1.0818350 1.0965963 1.1680362 1.2005315 1.2312113 1.2765981 1.3761765 1.4010066 1.4503256 1.5170842 1.6186955 1.6534128 1.7003300 1.7216117 1.7611676 1.8015621 1.8281065 1.9156745 1.9444044 1.9728146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1029.217 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1764.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 499.014 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.44000 0.20000 188 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5247193 -3.5236218 -3.5233706 -3.5222823 -3.5179331 -3.5176360 -2.2575129 -2.2574164 -2.2566551 -2.2566344 -2.2564920 -2.2563965 -2.2562105 -2.2561655 -2.2547437 -2.2547241 -0.4074880 -0.3882830 0.0611517 0.0718539 0.1572466 0.1810470 0.2149083 0.2333592 0.2724481 0.2921746 0.2961680 0.3027546 0.3198829 0.3211758 0.4072131 0.4319637 0.5118836 0.5394166 0.7613186 0.8247769 0.8783838 0.9139481 0.9867294 1.0103683 1.0797799 1.1199084 1.1706403 1.2062707 1.2314070 1.2843067 1.3953074 1.4393542 1.4785278 1.5223442 1.5798776 1.6333658 1.6559487 1.6859564 1.7661885 1.7804863 1.8380395 1.9511529 1.9749959 1.9880303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1220.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.44000 0.26667 189 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5247186 -3.5236211 -3.5233706 -3.5222831 -3.5179327 -3.5176350 -2.2575127 -2.2574067 -2.2566623 -2.2566472 -2.2564884 -2.2564284 -2.2561576 -2.2561222 -2.2547304 -2.2546873 -0.4056020 -0.3895883 0.0524156 0.0629597 0.1694882 0.1869301 0.2144568 0.2335974 0.2722908 0.2908383 0.2942435 0.3022107 0.3199632 0.3211709 0.4190481 0.4473894 0.5155098 0.5384777 0.7307313 0.7901505 0.8836876 0.9175699 0.9740675 1.0037092 1.0871046 1.1308076 1.1694899 1.2198756 1.2477904 1.3164882 1.4009783 1.4719225 1.4851114 1.5167101 1.5804259 1.6010461 1.6252688 1.6591798 1.7487968 1.7703168 1.8550594 1.9814968 1.9972628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1534.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 481.425 Mflops Seclr4(Backtransform (CPU)) : 0.010 364.338 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.44000 0.33333 190 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5247186 -3.5236210 -3.5233707 -3.5222835 -3.5179322 -3.5176354 -2.2575125 -2.2574078 -2.2566682 -2.2566560 -2.2564838 -2.2564438 -2.2561652 -2.2561373 -2.2547280 -2.2546543 -0.4033889 -0.3912462 0.0459298 0.0549557 0.1797418 0.1916267 0.2139576 0.2338230 0.2721348 0.2896580 0.2922789 0.3018416 0.3200237 0.3211671 0.4338727 0.4613683 0.5195890 0.5374495 0.7051346 0.7563220 0.8901732 0.9194049 0.9641212 0.9912901 1.0892614 1.1275045 1.1819228 1.2440360 1.2801375 1.3531110 1.4026882 1.4564550 1.4680442 1.5270965 1.5563273 1.5806291 1.6397143 1.6598741 1.7337876 1.7613560 1.8786248 1.9688634 1.9877811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 392.083 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.44000 0.40000 191 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5247186 -3.5236222 -3.5233708 -3.5222835 -3.5179318 -3.5176342 -2.2575064 -2.2574221 -2.2566838 -2.2566684 -2.2564915 -2.2564519 -2.2561711 -2.2561266 -2.2546569 -2.2546152 -0.4010130 -0.3931884 0.0419579 0.0487204 0.1873278 0.1946616 0.2134604 0.2339995 0.2720110 0.2888218 0.2906461 0.3016169 0.3200774 0.3211635 0.4496918 0.4703758 0.5229388 0.5369903 0.6885212 0.7265376 0.8973242 0.9185209 0.9588683 0.9792257 1.0873792 1.1165868 1.2080935 1.2743078 1.3105795 1.3849419 1.3979876 1.4414935 1.4448458 1.5007624 1.5231852 1.5761319 1.6581737 1.7105480 1.7300120 1.7515420 1.9029178 1.9132169 1.9721361 1.9900762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1257.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.44000 0.46667 192 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5247177 -3.5236230 -3.5233708 -3.5222836 -3.5179333 -3.5176352 -2.2574925 -2.2574671 -2.2567315 -2.2567016 -2.2564850 -2.2564682 -2.2561521 -2.2561303 -2.2547340 -2.2547222 -0.3988290 -0.3951360 0.0403367 0.0450826 0.1916346 0.1958915 0.2131116 0.2341002 0.2719439 0.2884301 0.2896673 0.3014955 0.3200938 0.3211583 0.4634155 0.4712893 0.5242747 0.5374096 0.6835006 0.7057728 0.9038100 0.9150910 0.9584647 0.9707097 1.0869183 1.1078461 1.2321161 1.2924900 1.3317086 1.3768420 1.4206139 1.4333117 1.4392572 1.4647634 1.5065544 1.5576758 1.7026129 1.7313502 1.7344250 1.7505916 1.8822973 1.9031889 1.9452306 1.9711965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1331.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1497.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 484.134 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.48000 0.00000 193 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5242779 -3.5238258 -3.5231675 -3.5227186 -3.5178340 -3.5177343 -2.2574042 -2.2573770 -2.2565834 -2.2565634 -2.2564728 -2.2564482 -2.2561867 -2.2561600 -2.2547399 -2.2547294 -0.4009360 -0.3929901 0.0832290 0.0844180 0.1426088 0.1567832 0.2211431 0.2269460 0.2819780 0.2903086 0.2995275 0.3001303 0.3171018 0.3176233 0.3959893 0.3968855 0.5186304 0.5299752 0.8573319 0.8773295 0.8838913 0.8848276 0.9921196 0.9960712 1.0788804 1.0869656 1.1511942 1.1638691 1.2878003 1.2971698 1.3271742 1.3424844 1.4674079 1.5271752 1.6416756 1.6894141 1.7508311 1.7557087 1.7719729 1.7725164 1.8503846 1.8777204 1.9011708 1.9240064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1339.486 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1722.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 535.795 Mflops Seclr4(Backtransform (CPU)) : 0.020 183.027 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.48000 0.06667 194 MATRIX SIZE 494 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5242784 -3.5238262 -3.5231671 -3.5227185 -3.5178342 -3.5177345 -2.2574044 -2.2573791 -2.2565822 -2.2565759 -2.2564939 -2.2564240 -2.2561992 -2.2561570 -2.2547380 -2.2547264 -0.4007729 -0.3929914 0.0796006 0.0814800 0.1464821 0.1595594 0.2210962 0.2269472 0.2819485 0.2902606 0.2990531 0.2996918 0.3171121 0.3176252 0.3972956 0.4005847 0.5190148 0.5301304 0.8429762 0.8635075 0.8836506 0.8931558 0.9967941 1.0030425 1.0761316 1.0822309 1.1598010 1.1752126 1.2590154 1.2791644 1.3529893 1.3753546 1.4690001 1.5273720 1.6353817 1.6746243 1.7246589 1.7370477 1.7692748 1.7888919 1.8584787 1.8937029 1.9047158 1.9225952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 517.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.48000 0.13333 195 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5242791 -3.5238271 -3.5231678 -3.5227184 -3.5178342 -3.5177365 -2.2574209 -2.2573855 -2.2566111 -2.2565864 -2.2565051 -2.2564502 -2.2562183 -2.2561894 -2.2547850 -2.2547337 -0.4002991 -0.3930066 0.0711571 0.0741329 0.1556208 0.1664079 0.2209585 0.2269484 0.2818671 0.2901057 0.2977866 0.2984734 0.3171299 0.3176255 0.4031805 0.4092613 0.5201364 0.5305651 0.8138648 0.8355364 0.8870412 0.8989031 1.0051835 1.0072615 1.0768675 1.0826278 1.1783830 1.1938062 1.2337727 1.2529525 1.4004177 1.4207726 1.4757078 1.5282359 1.6166005 1.6395178 1.6889759 1.7006584 1.7644131 1.7808484 1.8698781 1.9229252 1.9275566 1.9359584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1355.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1525.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.48000 0.20000 196 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5242790 -3.5238274 -3.5231672 -3.5227190 -3.5178338 -3.5177345 -2.2574310 -2.2573804 -2.2566498 -2.2565904 -2.2564777 -2.2564324 -2.2562101 -2.2561799 -2.2547065 -2.2546900 -0.3995612 -0.3930655 0.0614284 0.0649910 0.1663690 0.1747365 0.2207581 0.2269450 0.2817556 0.2898492 0.2960640 0.2968276 0.3171677 0.3176243 0.4134769 0.4217823 0.5219058 0.5312001 0.7806339 0.8021464 0.8911075 0.9034647 0.9964276 1.0048713 1.0859944 1.1014173 1.1815503 1.1971311 1.2381104 1.2593439 1.4423265 1.4583060 1.4972206 1.5321921 1.5859863 1.6026703 1.6500897 1.6649545 1.7471758 1.7570567 1.8852213 1.9377598 1.9675523 1.9783975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4042.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 505.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 355.286 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.48000 0.26667 197 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5242786 -3.5238276 -3.5231670 -3.5227193 -3.5178335 -3.5177338 -2.2574644 -2.2573831 -2.2566301 -2.2566087 -2.2564817 -2.2564545 -2.2561421 -2.2561362 -2.2546968 -2.2546667 -0.3986316 -0.3932124 0.0524414 0.0559783 0.1765521 0.1826746 0.2205075 0.2269243 0.2816372 0.2894700 0.2941391 0.2952105 0.3171936 0.3176278 0.4272277 0.4368065 0.5241731 0.5319363 0.7476533 0.7677673 0.8960440 0.9078546 0.9831657 0.9933576 1.0977651 1.1142384 1.1807987 1.1987845 1.2673165 1.2909930 1.4550056 1.4835335 1.5201507 1.5347521 1.5744202 1.5787683 1.6152622 1.6292924 1.7247151 1.7335845 1.9065098 1.9551909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 784.165 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.3 K= 0.04000 0.48000 0.33333 198 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5242800 -3.5238277 -3.5231688 -3.5227197 -3.5178329 -3.5177334 -2.2574664 -2.2574542 -2.2566704 -2.2566493 -2.2564807 -2.2564709 -2.2561635 -2.2561507 -2.2546475 -2.2546391 -0.3976012 -0.3934905 0.0452278 0.0482756 0.1850227 0.1891585 0.2202214 0.2268815 0.2815153 0.2889911 0.2923077 0.2939474 0.3172005 0.3176299 0.4428396 0.4522414 0.5267027 0.5327129 0.7181264 0.7355412 0.9016048 0.9119776 0.9712076 0.9804522 1.0967597 1.1105150 1.1996311 1.2211013 1.3021842 1.3272264 1.4506718 1.4714899 1.5069083 1.5230039 1.5625861 1.5757407 1.6228607 1.6355976 1.7049001 1.7160740 1.9297767 1.9704527 1.9897359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1364.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1534.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 481.425 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04000 0.48000 0.40000 199 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5242794 -3.5238273 -3.5231685 -3.5227196 -3.5178324 -3.5177326 -2.2574560 -2.2574504 -2.2566870 -2.2566548 -2.2564823 -2.2564680 -2.2561388 -2.2561141 -2.2546262 -2.2546176 -0.3965743 -0.3939266 0.0403255 0.0426301 0.1911355 0.1936100 0.2199537 0.2268440 0.2814257 0.2885236 0.2908693 0.2931606 0.3172159 0.3176319 0.4577748 0.4649476 0.5289985 0.5336523 0.6956655 0.7087523 0.9071572 0.9150528 0.9627748 0.9696607 1.0904057 1.1006647 1.2297954 1.2528725 1.3327130 1.3586045 1.4353562 1.4470915 1.4981325 1.5042640 1.5235254 1.5503723 1.6717048 1.6851394 1.6972025 1.7042384 1.9283000 1.9405925 1.9629935 1.9872677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.04000 0.48000 0.46667 200 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5242794 -3.5238281 -3.5231685 -3.5227197 -3.5178341 -3.5177339 -2.2574626 -2.2574544 -2.2566740 -2.2566614 -2.2564947 -2.2564885 -2.2561368 -2.2561239 -2.2546998 -2.2546936 -0.3957102 -0.3944674 0.0379336 0.0395774 0.1944571 0.1957410 0.2197718 0.2268174 0.2813751 0.2882278 0.2900585 0.2927937 0.3172156 0.3176272 0.4683981 0.4711327 0.5302387 0.5346460 0.6841846 0.6919836 0.9114065 0.9161106 0.9591612 0.9627174 1.0865208 1.0936825 1.2555778 1.2781211 1.3456365 1.3673771 1.4373743 1.4441816 1.4726461 1.4894408 1.4986526 1.5365613 1.6875834 1.6929999 1.7221644 1.7338808 1.8851295 1.8948214 1.9738456 1.9879424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 489 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 489 128 allocate hpanel 0.5 MB dimensions 489 128 allocate spanelus 0.5 MB dimensions 489 128 allocate slen 0.5 MB dimensions 489 128 allocate x2 0.5 MB dimensions 489 128 allocate legendre 6.2 MB dimensions 489 13 128 allocate al,bl (row) 0.2 MB dimensions 489 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 489 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 974.418 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1670.431 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 472.445 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.08000 0.00000 201 MATRIX SIZE 489 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5271722 -3.5266200 -3.5203735 -3.5198428 -3.5185439 -3.5170441 -2.2578128 -2.2576597 -2.2565957 -2.2565726 -2.2564329 -2.2563229 -2.2561329 -2.2560420 -2.2549430 -2.2549388 -0.4825651 -0.3838772 0.0151707 0.1569813 0.1777236 0.1909181 0.2112894 0.2518928 0.2710655 0.2882800 0.3224993 0.3573224 0.3683837 0.3740883 0.4242380 0.4770898 0.5523092 0.5626876 0.7398400 0.8062022 0.8274026 0.8418358 0.8757915 0.9097348 1.1422928 1.1726480 1.2018643 1.2142280 1.3093578 1.3159325 1.3540354 1.4391469 1.4616848 1.5083328 1.5284128 1.5505935 1.6363428 1.6939102 1.7020050 1.7177365 1.7546574 1.7730701 1.8247295 1.8713246 1.9728517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1997.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1198.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 798.821 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.650 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.08000 0.08000 0.06667 202 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271732 -3.5266199 -3.5203735 -3.5198439 -3.5185443 -3.5170448 -2.2578184 -2.2576661 -2.2566334 -2.2566106 -2.2564318 -2.2564077 -2.2561335 -2.2560830 -2.2549450 -2.2549328 -0.4817594 -0.3853405 0.0173138 0.1558585 0.1774877 0.1903234 0.2112495 0.2528821 0.2714595 0.2895571 0.3225406 0.3576532 0.3683749 0.3743385 0.4245210 0.4711214 0.5547258 0.5595917 0.7408088 0.8076979 0.8283454 0.8454543 0.8783761 0.9087018 1.1099191 1.2006544 1.2042972 1.2219558 1.2883983 1.3333293 1.3515998 1.4260433 1.4609875 1.5096650 1.5450596 1.5470834 1.6305433 1.6657434 1.7190166 1.7226438 1.7448139 1.7915770 1.8297398 1.8675367 1.9741831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1323.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 496.231 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.08000 0.13333 203 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271731 -3.5266198 -3.5203731 -3.5198438 -3.5185428 -3.5170446 -2.2578135 -2.2576685 -2.2566290 -2.2566158 -2.2564068 -2.2563926 -2.2561149 -2.2560905 -2.2549433 -2.2548618 -0.4793597 -0.3895731 0.0235397 0.1525200 0.1768739 0.1887304 0.2111723 0.2556072 0.2725465 0.2932622 0.3226617 0.3586085 0.3683618 0.3751005 0.4254311 0.4568661 0.5510448 0.5580239 0.7455418 0.8115132 0.8296854 0.8567525 0.8850678 0.9061477 1.0697584 1.2045612 1.2106699 1.2634959 1.2720269 1.3399908 1.3410242 1.4102315 1.4642255 1.5088888 1.5348248 1.5814859 1.6161909 1.6335468 1.7202738 1.7355474 1.7383831 1.8153559 1.8358292 1.8706528 1.9864708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1198.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 484.134 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.650 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.08000 0.20000 204 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271743 -3.5266196 -3.5203747 -3.5198425 -3.5185413 -3.5170451 -2.2578139 -2.2576828 -2.2566670 -2.2566427 -2.2564139 -2.2564060 -2.2561656 -2.2560426 -2.2549411 -2.2547983 -0.4754211 -0.3961480 0.0332767 0.1470543 0.1760111 0.1865781 0.2110747 0.2594487 0.2741117 0.2989435 0.3228519 0.3599674 0.3683442 0.3762991 0.4270272 0.4398091 0.5388206 0.5569174 0.7570263 0.8165962 0.8305424 0.8730064 0.8930326 0.9044536 1.0333355 1.1950721 1.2173313 1.2630185 1.3160340 1.3180865 1.3352376 1.4099421 1.4745045 1.4978260 1.5308027 1.5801328 1.6041268 1.6407047 1.7033413 1.7350562 1.7521247 1.8125253 1.8423249 1.8992965 1.9983815 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 490 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 490 128 allocate hpanel 0.5 MB dimensions 490 128 allocate spanelus 0.5 MB dimensions 490 128 allocate slen 0.5 MB dimensions 490 128 allocate x2 0.5 MB dimensions 490 128 allocate legendre 6.2 MB dimensions 490 13 128 allocate al,bl (row) 0.2 MB dimensions 490 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 490 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1960.817 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1470.612 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 475.349 Mflops Seclr4(Backtransform (CPU)) : 0.010 360.150 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.08000 0.26667 205 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271729 -3.5266166 -3.5203745 -3.5198424 -3.5185420 -3.5170424 -2.2577896 -2.2576782 -2.2566546 -2.2566093 -2.2563723 -2.2562875 -2.2561313 -2.2560812 -2.2549703 -2.2547734 -0.4700457 -0.4044612 0.0456941 0.1395934 0.1750777 0.1843549 0.2109876 0.2636546 0.2759549 0.3059636 0.3230500 0.3611388 0.3683283 0.3777661 0.4236397 0.4294180 0.5249595 0.5504609 0.7758371 0.8224818 0.8311539 0.8835962 0.8988278 0.9124889 1.0010574 1.1822395 1.2157902 1.2692839 1.3010484 1.3078341 1.3756189 1.4212883 1.4640820 1.5023845 1.5303803 1.5481387 1.6050519 1.6566426 1.6996515 1.7306538 1.7687450 1.7939131 1.8417216 1.9375068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 490 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 490 128 allocate hpanel 0.5 MB dimensions 490 128 allocate spanelus 0.5 MB dimensions 490 128 allocate slen 0.5 MB dimensions 490 128 allocate x2 0.5 MB dimensions 490 128 allocate legendre 6.2 MB dimensions 490 13 128 allocate al,bl (row) 0.2 MB dimensions 490 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 490 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1307.211 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1680.700 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 490.204 Mflops Seclr4(Backtransform (CPU)) : 0.020 180.075 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.08000 0.33333 206 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271729 -3.5266167 -3.5203737 -3.5198437 -3.5185423 -3.5170418 -2.2577756 -2.2576871 -2.2566527 -2.2566253 -2.2563449 -2.2562530 -2.2561620 -2.2561273 -2.2549573 -2.2547598 -0.4634126 -0.4138218 0.0598108 0.1302618 0.1742064 0.1823919 0.2109211 0.2675078 0.2777977 0.3136631 0.3232345 0.3607314 0.3683200 0.3792712 0.4111538 0.4325607 0.5113654 0.5410015 0.7996546 0.8291003 0.8316551 0.8831976 0.9002825 0.9334450 0.9719706 1.1742213 1.1991035 1.2756866 1.2904108 1.3008518 1.4213307 1.4357097 1.4393226 1.5172374 1.5230904 1.5314295 1.6206132 1.6262609 1.7180501 1.7404895 1.7735130 1.7864333 1.8305634 1.9568037 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 489 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 489 128 allocate hpanel 0.5 MB dimensions 489 128 allocate spanelus 0.5 MB dimensions 489 128 allocate slen 0.5 MB dimensions 489 128 allocate x2 0.5 MB dimensions 489 128 allocate legendre 6.2 MB dimensions 489 13 128 allocate al,bl (row) 0.2 MB dimensions 489 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 489 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3897.672 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1299.224 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 487.209 Mflops Seclr4(Backtransform (CPU)) : 0.010 364.660 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.08000 0.40000 207 MATRIX SIZE 489 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271725 -3.5266160 -3.5203737 -3.5198439 -3.5185454 -3.5170380 -2.2577645 -2.2576965 -2.2566523 -2.2566182 -2.2563047 -2.2562184 -2.2562029 -2.2561219 -2.2548258 -2.2547529 -0.4558923 -0.4234206 0.0745121 0.1193329 0.1735378 0.1809686 0.2108758 0.2704380 0.2793092 0.3212535 0.3234161 0.3573510 0.3683110 0.3805312 0.4042660 0.4360464 0.5000077 0.5319434 0.8230171 0.8320472 0.8374022 0.8806397 0.8987193 0.9448247 0.9553126 1.1741628 1.1765602 1.2557096 1.3043956 1.3102039 1.4061484 1.4502105 1.4609118 1.4924906 1.5328891 1.5555482 1.5918030 1.6453763 1.6931007 1.7507865 1.7841125 1.8063306 1.8226878 1.9161838 1.9755277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 485 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 485 128 allocate hpanel 0.5 MB dimensions 485 128 allocate spanelus 0.5 MB dimensions 485 128 allocate slen 0.5 MB dimensions 485 128 allocate x2 0.5 MB dimensions 485 128 allocate legendre 6.2 MB dimensions 485 13 128 allocate al,bl (row) 0.2 MB dimensions 485 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 485 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1267.601 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1629.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 475.351 Mflops Seclr4(Backtransform (CPU)) : 0.010 358.718 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.08000 0.46667 208 MATRIX SIZE 485 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271715 -3.5266160 -3.5203730 -3.5198431 -3.5185453 -3.5170364 -2.2577144 -2.2577051 -2.2566529 -2.2566106 -2.2562399 -2.2561790 -2.2561670 -2.2561554 -2.2547651 -2.2547195 -0.4488428 -0.4315885 0.0878335 0.1080957 0.1731828 0.1802170 0.2108548 0.2720178 0.2801805 0.3235131 0.3270739 0.3528301 0.3683261 0.3812574 0.4020520 0.4386182 0.4932118 0.5264239 0.8322716 0.8338708 0.8502704 0.8789895 0.8998199 0.9214626 0.9696239 1.1609991 1.1786463 1.2392988 1.3181579 1.3210201 1.3831248 1.4610653 1.4766323 1.4811791 1.5345301 1.5660686 1.5946379 1.6574570 1.6733642 1.7273526 1.8171825 1.8183513 1.8345639 1.8711517 1.9448987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1323.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 496.231 Mflops Seclr4(Backtransform (CPU)) : 0.020 184.574 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.12000 0.00000 209 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271699 -3.5263512 -3.5206375 -3.5198512 -3.5185132 -3.5170742 -2.2578126 -2.2576217 -2.2566295 -2.2566141 -2.2564444 -2.2563946 -2.2561596 -2.2560594 -2.2549328 -2.2549261 -0.4785065 -0.3825394 0.0207917 0.1593717 0.1719610 0.1920958 0.2142915 0.2377173 0.2682789 0.2892203 0.3231013 0.3450333 0.3658733 0.3680622 0.4270743 0.4805647 0.5286501 0.5585285 0.7579479 0.8060118 0.8259025 0.8594668 0.8881857 0.9317473 1.1473436 1.1779060 1.1789298 1.2264722 1.2799442 1.2894392 1.3522067 1.4304461 1.4630546 1.5184933 1.5278060 1.5538110 1.6146586 1.6828382 1.7128075 1.7533802 1.7752175 1.7999208 1.8324277 1.9082246 1.9971827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3994.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1331.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 469.895 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.650 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.12000 0.06667 210 MATRIX SIZE 493 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271699 -3.5263512 -3.5206375 -3.5198517 -3.5185133 -3.5170742 -2.2578145 -2.2576255 -2.2566439 -2.2566070 -2.2564396 -2.2563981 -2.2561588 -2.2560760 -2.2549336 -2.2549208 -0.4777149 -0.3839432 0.0227878 0.1578829 0.1720464 0.1914307 0.2142427 0.2389073 0.2686889 0.2905048 0.3231331 0.3453210 0.3658624 0.3682414 0.4274109 0.4732483 0.5318327 0.5571314 0.7566598 0.8094595 0.8288460 0.8608922 0.8898563 0.9306110 1.1183379 1.1721010 1.2131024 1.2269927 1.2684007 1.3040857 1.3507932 1.4169458 1.4697430 1.5086167 1.5391870 1.5578187 1.6095132 1.6725753 1.7188141 1.7499837 1.7717467 1.8165290 1.8368566 1.9045054 1.9920337 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2021.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 490.050 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.832 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.12000 0.13333 211 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271706 -3.5263511 -3.5206376 -3.5198521 -3.5185126 -3.5170744 -2.2578148 -2.2576327 -2.2566579 -2.2566378 -2.2564309 -2.2564210 -2.2561626 -2.2560988 -2.2549306 -2.2548682 -0.4753574 -0.3880097 0.0285891 0.1537447 0.1721033 0.1896903 0.2141210 0.2421146 0.2697758 0.2942381 0.3232232 0.3461972 0.3658414 0.3687666 0.4284321 0.4575910 0.5326591 0.5555446 0.7562619 0.8163992 0.8372544 0.8657279 0.8940466 0.9276363 1.0793135 1.1681683 1.2216049 1.2431613 1.2813889 1.3115284 1.3452055 1.4062894 1.4654077 1.5132733 1.5331313 1.5722204 1.6034450 1.6518075 1.7268758 1.7480207 1.7740362 1.8324120 1.8510296 1.8960297 1.9862307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1997.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1497.789 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 469.895 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.12000 0.20000 212 MATRIX SIZE 493 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271698 -3.5263498 -3.5206380 -3.5198511 -3.5185114 -3.5170735 -2.2578020 -2.2576331 -2.2566578 -2.2566379 -2.2563983 -2.2563829 -2.2561656 -2.2560652 -2.2549459 -2.2547960 -0.4714894 -0.3943398 0.0376705 0.1474925 0.1719309 0.1874247 0.2139805 0.2465204 0.2712612 0.2999397 0.3233623 0.3477046 0.3658217 0.3695906 0.4300754 0.4404020 0.5246518 0.5545863 0.7620609 0.8231177 0.8473750 0.8758634 0.8984454 0.9243962 1.0427334 1.1599287 1.2180810 1.2490468 1.3022892 1.3169894 1.3448963 1.4112738 1.4672941 1.5121180 1.5209657 1.5616040 1.6232694 1.6358252 1.7230487 1.7491474 1.7832631 1.8362148 1.8513907 1.8998809 1.9957192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1331.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1711.759 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 469.895 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.12000 0.26667 213 MATRIX SIZE 493 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271692 -3.5263490 -3.5206384 -3.5198507 -3.5185112 -3.5170723 -2.2577903 -2.2576618 -2.2566661 -2.2566385 -2.2563488 -2.2563449 -2.2561680 -2.2560820 -2.2549630 -2.2547670 -0.4662132 -0.4023669 0.0492680 0.1394693 0.1715323 0.1851344 0.2138514 0.2512348 0.2728980 0.3067360 0.3235204 0.3497963 0.3658044 0.3705899 0.4235263 0.4335220 0.5122295 0.5499685 0.7762494 0.8293949 0.8548185 0.8890782 0.9002321 0.9254126 1.0087081 1.1514598 1.2077218 1.2547081 1.2935274 1.3106057 1.3843936 1.4279745 1.4711070 1.5013126 1.5102398 1.5533166 1.6136381 1.6596878 1.7077752 1.7489662 1.7985564 1.8230107 1.8327198 1.9307919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3994.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1198.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 515.368 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.650 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.12000 0.33333 214 MATRIX SIZE 493 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271698 -3.5263480 -3.5206384 -3.5198518 -3.5185113 -3.5170707 -2.2577794 -2.2576923 -2.2566662 -2.2566443 -2.2563537 -2.2562812 -2.2561575 -2.2561319 -2.2549547 -2.2547465 -0.4597054 -0.4114340 0.0624853 0.1298899 0.1710334 0.1831772 0.2137525 0.2554998 0.2744577 0.3135165 0.3236747 0.3521506 0.3657780 0.3716054 0.4105231 0.4369342 0.4990908 0.5418671 0.7974373 0.8356960 0.8602779 0.8942172 0.8983546 0.9382135 0.9765928 1.1482047 1.1847378 1.2636074 1.2807932 1.3107645 1.4200219 1.4468712 1.4546531 1.4949788 1.5227480 1.5542945 1.6104529 1.6500784 1.7156542 1.7465739 1.7831401 1.8142371 1.8338496 1.9671326 1.9980603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3994.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1331.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 484.134 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.650 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.12000 0.40000 215 MATRIX SIZE 493 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271698 -3.5263477 -3.5206382 -3.5198528 -3.5185127 -3.5170682 -2.2577672 -2.2577097 -2.2566387 -2.2566204 -2.2563500 -2.2562411 -2.2562302 -2.2561528 -2.2548237 -2.2547225 -0.4523266 -0.4207661 0.0763141 0.1190160 0.1705979 0.1817647 0.2136870 0.2587132 0.2757012 0.3190665 0.3238497 0.3540262 0.3657577 0.3724123 0.4015854 0.4410439 0.4875935 0.5334384 0.8212073 0.8428574 0.8647630 0.8901634 0.8961095 0.9424917 0.9612343 1.1510769 1.1593147 1.2491077 1.2937245 1.3194317 1.4113658 1.4381284 1.4756017 1.5031674 1.5371780 1.5749637 1.6120099 1.6279402 1.7049353 1.7366025 1.7720583 1.8214729 1.8487710 1.9457324 1.9740699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 488 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 488 128 allocate hpanel 0.5 MB dimensions 488 128 allocate spanelus 0.5 MB dimensions 488 128 allocate slen 0.5 MB dimensions 488 128 allocate x2 0.5 MB dimensions 488 128 allocate legendre 6.2 MB dimensions 488 13 128 allocate al,bl (row) 0.2 MB dimensions 488 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 488 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1291.270 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1936.905 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 484.226 Mflops Seclr4(Backtransform (CPU)) : 0.010 363.170 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.12000 0.46667 216 MATRIX SIZE 488 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271692 -3.5263471 -3.5206368 -3.5198524 -3.5185138 -3.5170664 -2.2577361 -2.2577201 -2.2566245 -2.2565818 -2.2563150 -2.2562235 -2.2561704 -2.2561289 -2.2547729 -2.2547220 -0.4453902 -0.4287553 0.0889700 0.1080090 0.1703463 0.1810339 0.2136596 0.2604394 0.2764093 0.3221560 0.3240763 0.3548391 0.3657449 0.3728394 0.3973723 0.4443280 0.4803318 0.5281018 0.8358142 0.8558651 0.8663103 0.8831442 0.8981608 0.9175760 0.9745369 1.1419691 1.1562181 1.2346661 1.3141573 1.3243396 1.3868969 1.4356899 1.4939396 1.5066506 1.5486906 1.5878396 1.6167295 1.6403645 1.6769122 1.6981702 1.7988866 1.8204731 1.8730847 1.9057769 1.9545755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.003 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.16000 0.00000 217 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271090 -3.5260386 -3.5209472 -3.5199177 -3.5184710 -3.5171149 -2.2578747 -2.2576196 -2.2566696 -2.2566435 -2.2564625 -2.2564128 -2.2561891 -2.2560979 -2.2549453 -2.2549121 -0.4729405 -0.3808894 0.0285750 0.1622385 0.1643340 0.1932921 0.2183479 0.2186444 0.2653814 0.2904018 0.3206910 0.3362288 0.3617525 0.3623688 0.4310458 0.4798303 0.5014532 0.5575820 0.7744625 0.7960760 0.8280616 0.8821519 0.9167765 0.9561205 1.1400109 1.1640569 1.1757827 1.2358758 1.2481034 1.2909007 1.3363131 1.4137653 1.4403699 1.5306676 1.5466966 1.5733664 1.5899507 1.6592249 1.7402978 1.7759629 1.8124105 1.8256788 1.8619193 1.9412159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 414.172 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.16000 0.06667 218 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271096 -3.5260386 -3.5209475 -3.5199172 -3.5184714 -3.5171152 -2.2578706 -2.2576201 -2.2566827 -2.2566629 -2.2564692 -2.2564248 -2.2562080 -2.2560929 -2.2549510 -2.2549118 -0.4721695 -0.3822101 0.0303419 0.1588742 0.1661360 0.1925138 0.2185733 0.2199962 0.2658268 0.2915227 0.3206882 0.3364906 0.3618715 0.3623767 0.4314172 0.4694229 0.5088277 0.5563237 0.7675450 0.8053755 0.8300503 0.8837252 0.9174100 0.9547382 1.1285889 1.1392500 1.2069627 1.2244864 1.2646867 1.2917180 1.3369530 1.4021843 1.4572948 1.5070749 1.5500203 1.5788140 1.5932789 1.6664823 1.7345433 1.7672377 1.8115984 1.8397793 1.8644535 1.9389482 1.9958632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1764.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 484.337 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.16000 0.13333 219 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271086 -3.5260375 -3.5209475 -3.5199169 -3.5184705 -3.5171145 -2.2578575 -2.2576297 -2.2566867 -2.2566561 -2.2564591 -2.2563935 -2.2561800 -2.2560914 -2.2549579 -2.2548698 -0.4698742 -0.3860414 0.0354808 0.1531012 0.1674923 0.1906532 0.2184055 0.2242104 0.2669878 0.2948036 0.3206790 0.3373509 0.3621655 0.3624403 0.4324833 0.4525432 0.5150501 0.5542095 0.7595637 0.8194442 0.8375292 0.8880164 0.9189889 0.9508322 1.0901874 1.1353613 1.2064230 1.2389729 1.2814137 1.2994231 1.3413832 1.3991223 1.4578467 1.5029582 1.5306443 1.5831723 1.6041931 1.6743930 1.7285788 1.7643356 1.8081066 1.8510275 1.8695215 1.9324603 1.9866191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2046.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1534.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 467.670 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.16000 0.20000 220 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271087 -3.5260373 -3.5209475 -3.5199166 -3.5184698 -3.5171141 -2.2578490 -2.2576362 -2.2566833 -2.2566621 -2.2564331 -2.2563775 -2.2561840 -2.2560797 -2.2549517 -2.2548313 -0.4661105 -0.3920246 0.0435367 0.1458280 0.1680287 0.1884259 0.2181963 0.2296820 0.2684735 0.2998322 0.3206519 0.3389843 0.3622867 0.3629045 0.4323370 0.4380967 0.5117834 0.5528588 0.7584460 0.8287535 0.8524302 0.8943012 0.9206389 0.9451863 1.0545411 1.1288343 1.2018840 1.2383426 1.2863645 1.3162724 1.3616125 1.4103463 1.4460182 1.5014676 1.5205919 1.5778379 1.6207204 1.6629760 1.7386675 1.7657407 1.8031502 1.8469102 1.8716802 1.9193664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1372.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.16000 0.26667 221 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271084 -3.5260352 -3.5209480 -3.5199176 -3.5184705 -3.5171128 -2.2578413 -2.2576777 -2.2566888 -2.2566402 -2.2564100 -2.2563596 -2.2561621 -2.2561296 -2.2549640 -2.2548061 -0.4609803 -0.3996427 0.0538512 0.1372853 0.1680625 0.1862937 0.2179990 0.2353149 0.2699585 0.3056747 0.3205514 0.3416745 0.3622861 0.3636618 0.4202050 0.4386699 0.5016675 0.5494865 0.7667762 0.8354456 0.8673064 0.9021492 0.9212955 0.9400078 1.0223859 1.1238141 1.1897527 1.2348078 1.2943104 1.3084968 1.3978277 1.4303492 1.4551358 1.4837565 1.5082931 1.5837246 1.6412341 1.6468817 1.7308873 1.7574805 1.8086284 1.8350159 1.8707030 1.9243816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1339.486 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1506.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 502.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.155 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.16000 0.33333 222 MATRIX SIZE 494 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271084 -3.5260347 -3.5209480 -3.5199173 -3.5184690 -3.5171102 -2.2578300 -2.2576962 -2.2566718 -2.2565997 -2.2563567 -2.2562719 -2.2561871 -2.2561102 -2.2548763 -2.2547482 -0.4546571 -0.4082869 0.0656601 0.1276216 0.1678548 0.1845101 0.2178564 0.2402934 0.2712657 0.3110591 0.3203424 0.3455466 0.3622650 0.3645889 0.4087273 0.4425798 0.4892000 0.5427673 0.7840230 0.8419664 0.8743189 0.9068888 0.9189443 0.9423034 0.9961710 1.1239786 1.1650651 1.2392523 1.2918698 1.3072648 1.4096722 1.4592800 1.4661556 1.4833462 1.5054037 1.5939479 1.6324657 1.6604645 1.7108149 1.7344706 1.8004130 1.8264688 1.8785071 1.9562157 1.9884983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 491 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 491 128 allocate hpanel 0.5 MB dimensions 491 128 allocate spanelus 0.5 MB dimensions 491 128 allocate slen 0.5 MB dimensions 491 128 allocate x2 0.5 MB dimensions 491 128 allocate legendre 6.2 MB dimensions 491 13 128 allocate al,bl (row) 0.2 MB dimensions 491 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 491 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 1972.846 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1479.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 464.199 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.16000 0.40000 223 MATRIX SIZE 491 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271078 -3.5260342 -3.5209469 -3.5199173 -3.5184688 -3.5171087 -2.2577783 -2.2577092 -2.2566429 -2.2565913 -2.2563180 -2.2562394 -2.2561943 -2.2561391 -2.2547989 -2.2547294 -0.4474895 -0.4172307 0.0781262 0.1170324 0.1676025 0.1832369 0.2177640 0.2439877 0.2722387 0.3150311 0.3199262 0.3498023 0.3622272 0.3655671 0.4007314 0.4473983 0.4773442 0.5351076 0.8073072 0.8484587 0.8732452 0.8960512 0.9204607 0.9481815 0.9839385 1.1281537 1.1409410 1.2318115 1.2956942 1.3186244 1.3999723 1.4306169 1.4938187 1.5187460 1.5326876 1.6020596 1.6238091 1.6558911 1.6924290 1.7201429 1.7725876 1.8238436 1.8967704 1.9730159 1.9853970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 491 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 491 128 allocate hpanel 0.5 MB dimensions 491 128 allocate spanelus 0.5 MB dimensions 491 128 allocate slen 0.5 MB dimensions 491 128 allocate x2 0.5 MB dimensions 491 128 allocate legendre 6.2 MB dimensions 491 13 128 allocate al,bl (row) 0.2 MB dimensions 491 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 491 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1315.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1479.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 478.266 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.16000 0.46667 224 MATRIX SIZE 491 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271086 -3.5260339 -3.5209465 -3.5199177 -3.5184714 -3.5171073 -2.2577491 -2.2577287 -2.2566408 -2.2566154 -2.2563371 -2.2562637 -2.2561765 -2.2561389 -2.2547949 -2.2547198 -0.4407262 -0.4249530 0.0898166 0.1064196 0.1674352 0.1825790 0.2177167 0.2459543 0.2727607 0.3174222 0.3192026 0.3526629 0.3621948 0.3663174 0.3966617 0.4520050 0.4687871 0.5300164 0.8315357 0.8514242 0.8698516 0.8779211 0.9247692 0.9444306 0.9881014 1.1208075 1.1376015 1.2197151 1.3095680 1.3269567 1.3909137 1.4057823 1.5183502 1.5323498 1.5658353 1.6014007 1.6252870 1.6499292 1.6761614 1.6932182 1.7766780 1.8101491 1.9201878 1.9493992 1.9754307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 744.153 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 544.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 384.306 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.20000 0.00000 225 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5269910 -3.5256840 -3.5212982 -3.5200398 -3.5184176 -3.5171659 -2.2578172 -2.2576937 -2.2567110 -2.2566996 -2.2565098 -2.2564187 -2.2561796 -2.2561103 -2.2549225 -2.2549222 -0.4659888 -0.3791522 0.0384256 0.1548783 0.1644681 0.1948202 0.1969187 0.2241715 0.2620332 0.2917127 0.3142372 0.3328335 0.3552766 0.3578917 0.4356525 0.4746169 0.4761712 0.5563390 0.7871700 0.7894243 0.8337540 0.8988848 0.9617307 0.9755991 1.1131287 1.1633843 1.1798521 1.2178696 1.2322019 1.3059637 1.3166761 1.4073213 1.4138470 1.5229816 1.5630509 1.5839507 1.5959749 1.6473006 1.7761880 1.7879667 1.8462605 1.8585793 1.9057805 1.9569707 1.9909860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1388.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1785.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 505.051 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.20000 0.06667 226 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269908 -3.5256839 -3.5212983 -3.5200393 -3.5184170 -3.5171656 -2.2578198 -2.2577035 -2.2566940 -2.2566431 -2.2565025 -2.2564076 -2.2561701 -2.2560943 -2.2549202 -2.2548732 -0.4652464 -0.3803653 0.0398477 0.1526256 0.1648932 0.1930638 0.2000801 0.2240846 0.2624937 0.2925690 0.3142219 0.3330996 0.3553891 0.3578877 0.4359721 0.4583688 0.4910070 0.5549728 0.7703156 0.8080129 0.8354501 0.8997369 0.9620537 0.9737729 1.1075679 1.1416537 1.1909748 1.2201604 1.2458339 1.2998999 1.3209818 1.4035168 1.4309965 1.5035158 1.5421584 1.6009720 1.6128805 1.6515367 1.7668059 1.7822386 1.8408830 1.8686874 1.9068406 1.9544983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.20000 0.13333 227 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269908 -3.5256838 -3.5212981 -3.5200380 -3.5184168 -3.5171653 -2.2578140 -2.2576504 -2.2566943 -2.2566430 -2.2564813 -2.2563809 -2.2561837 -2.2560788 -2.2549379 -2.2548339 -0.4630368 -0.3838920 0.0439869 0.1471253 0.1655002 0.1911703 0.2055744 0.2238641 0.2636729 0.2950503 0.3141701 0.3339545 0.3557251 0.3578841 0.4358282 0.4433556 0.5014930 0.5521618 0.7563484 0.8255878 0.8425545 0.9018767 0.9629901 0.9680559 1.0876506 1.1244218 1.1886623 1.2281692 1.2627233 1.2983646 1.3374642 1.4126200 1.4389820 1.4882902 1.5138796 1.6109352 1.6293804 1.6715072 1.7496706 1.7810494 1.8229762 1.8725423 1.9093448 1.9605521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 499.014 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.103 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.20000 0.20000 228 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269903 -3.5256837 -3.5212979 -3.5200386 -3.5184174 -3.5171651 -2.2578036 -2.2576360 -2.2566970 -2.2566350 -2.2564628 -2.2563675 -2.2561861 -2.2561129 -2.2549263 -2.2548288 -0.4594162 -0.3894225 0.0504993 0.1398184 0.1658673 0.1894057 0.2119894 0.2235922 0.2651293 0.2988289 0.3140511 0.3355687 0.3562813 0.3578547 0.4259203 0.4410798 0.5029085 0.5502234 0.7491768 0.8352811 0.8585016 0.9048049 0.9575102 0.9647786 1.0625750 1.1144287 1.1873728 1.2158296 1.2744610 1.3105261 1.3697121 1.4186040 1.4325371 1.4808229 1.5140109 1.6009950 1.6383433 1.6889826 1.7506183 1.7748783 1.8067732 1.8617245 1.9146866 1.9460075 1.9969526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1355.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1525.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.20000 0.26667 229 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269897 -3.5256819 -3.5212984 -3.5200384 -3.5184172 -3.5171630 -2.2577894 -2.2576395 -2.2566978 -2.2565884 -2.2563991 -2.2563319 -2.2561596 -2.2561182 -2.2549368 -2.2547758 -0.4544863 -0.3965013 0.0588937 0.1313734 0.1660406 0.1877578 0.2184087 0.2233490 0.2664905 0.3031259 0.3138517 0.3381296 0.3571049 0.3578242 0.4148242 0.4439684 0.4957730 0.5480219 0.7515249 0.8418936 0.8726232 0.9103757 0.9425521 0.9669525 1.0422340 1.1087548 1.1707481 1.2146992 1.2843948 1.3108402 1.3921617 1.4280953 1.4478355 1.4773646 1.5161301 1.6020854 1.6441793 1.6850272 1.7434416 1.7569463 1.8171551 1.8516803 1.9135267 1.9314519 1.9863069 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1347.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 490.050 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.20000 0.33333 230 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269897 -3.5256822 -3.5212982 -3.5200390 -3.5184165 -3.5171614 -2.2577845 -2.2576600 -2.2566854 -2.2566077 -2.2563820 -2.2562854 -2.2562033 -2.2561252 -2.2548575 -2.2547379 -0.4484178 -0.4045834 0.0686117 0.1220871 0.1661067 0.1863414 0.2231262 0.2240606 0.2675704 0.3069030 0.3135498 0.3414444 0.3577184 0.3583003 0.4072304 0.4478997 0.4844984 0.5431122 0.7640080 0.8486038 0.8738663 0.9126707 0.9342052 0.9694760 1.0294436 1.1083571 1.1448914 1.2208514 1.2894765 1.3065140 1.3840025 1.4508181 1.4764500 1.4961941 1.5068044 1.6247231 1.6496734 1.6703593 1.7092900 1.7413465 1.8216145 1.8346030 1.9186367 1.9475882 1.9805710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1331.368 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1331.368 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 484.134 Mflops Seclr4(Backtransform (CPU)) : 0.020 185.325 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.20000 0.40000 231 MATRIX SIZE 493 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269898 -3.5256823 -3.5212966 -3.5200381 -3.5184156 -3.5171608 -2.2577373 -2.2576729 -2.2566729 -2.2566046 -2.2563550 -2.2562615 -2.2562167 -2.2561303 -2.2547908 -2.2547303 -0.4415431 -0.4130044 0.0790765 0.1121705 0.1661201 0.1853041 0.2230319 0.2282004 0.2682969 0.3094867 0.3131859 0.3445188 0.3577188 0.3595861 0.4035812 0.4523046 0.4729162 0.5366740 0.7845368 0.8535430 0.8650720 0.8956608 0.9476134 0.9710981 1.0243097 1.1071226 1.1279278 1.2154302 1.2881356 1.3215027 1.3702536 1.4348718 1.4997915 1.5279902 1.5398740 1.6321956 1.6457309 1.6690057 1.6898313 1.7159116 1.7937039 1.8148331 1.9462514 1.9757533 1.9936232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 492 allocate HS 1.8 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 492 128 allocate hpanel 0.5 MB dimensions 492 128 allocate spanelus 0.5 MB dimensions 492 128 allocate slen 0.5 MB dimensions 492 128 allocate x2 0.5 MB dimensions 492 128 allocate legendre 6.2 MB dimensions 492 13 128 allocate al,bl (row) 0.2 MB dimensions 492 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 492 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1190.955 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 512.239 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.20000 0.46667 232 MATRIX SIZE 492 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269887 -3.5256818 -3.5212972 -3.5200380 -3.5184168 -3.5171591 -2.2577331 -2.2577077 -2.2566562 -2.2565653 -2.2563161 -2.2562324 -2.2561938 -2.2561323 -2.2547915 -2.2547434 -0.4350297 -0.4203548 0.0894359 0.1021678 0.1661155 0.1847681 0.2229725 0.2304130 0.2686613 0.3107810 0.3128550 0.3462518 0.3577023 0.3605256 0.4027950 0.4567215 0.4639755 0.5320975 0.8092022 0.8379877 0.8686717 0.8804884 0.9598070 0.9696663 1.0249227 1.0962686 1.1304541 1.2036050 1.2930169 1.3344599 1.3691896 1.4042230 1.5270270 1.5498403 1.5726579 1.6198295 1.6300274 1.6790496 1.6895905 1.6982417 1.7701389 1.7947759 1.9716064 1.9941152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 511.135 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.24000 0.00000 233 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5268172 -3.5252957 -3.5216849 -3.5202151 -3.5183556 -3.5172263 -2.2577501 -2.2576523 -2.2567050 -2.2566518 -2.2565218 -2.2564293 -2.2562032 -2.2561263 -2.2548969 -2.2548946 -0.4578178 -0.3776172 0.0502098 0.1438856 0.1600848 0.1813722 0.1968768 0.2306693 0.2580909 0.2930517 0.3071639 0.3306267 0.3491618 0.3525768 0.4397142 0.4540851 0.4666287 0.5543210 0.7835994 0.8035491 0.8410253 0.9151880 0.9837924 1.0119984 1.0883554 1.1449866 1.1866594 1.2109562 1.2359824 1.2988377 1.2996894 1.3733199 1.4447929 1.4989995 1.5671461 1.5873784 1.5966520 1.6844277 1.7971389 1.8120031 1.8621118 1.9029569 1.9538310 1.9573299 1.9614864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 690.286 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.727 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.24000 0.06667 234 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5268169 -3.5252956 -3.5216841 -3.5202139 -3.5183541 -3.5172262 -2.2577435 -2.2576500 -2.2566969 -2.2566421 -2.2565156 -2.2563868 -2.2561664 -2.2561047 -2.2549142 -2.2548462 -0.4571128 -0.3786979 0.0510935 0.1418849 0.1605806 0.1828316 0.1968927 0.2305706 0.2585378 0.2935483 0.3072094 0.3308610 0.3492994 0.3525704 0.4377195 0.4458442 0.4773886 0.5528904 0.7700467 0.8177045 0.8428625 0.9148801 0.9816909 1.0113333 1.0812143 1.1446019 1.1816402 1.2124548 1.2467344 1.2848312 1.3106310 1.3882002 1.4444486 1.4876427 1.5424803 1.6003927 1.6214791 1.6844683 1.7853826 1.8099894 1.8494194 1.9093344 1.9527380 1.9574740 1.9798190 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 499.014 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.24000 0.13333 235 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5268168 -3.5252963 -3.5216842 -3.5202137 -3.5183536 -3.5172261 -2.2577599 -2.2576637 -2.2566945 -2.2566091 -2.2565120 -2.2563681 -2.2561957 -2.2560827 -2.2549090 -2.2548161 -0.4550165 -0.3818510 0.0536954 0.1367604 0.1617607 0.1860905 0.1973861 0.2303102 0.2596698 0.2949635 0.3073017 0.3315925 0.3496978 0.3525433 0.4270556 0.4442678 0.4901158 0.5495467 0.7526362 0.8341473 0.8512715 0.9140060 0.9742243 1.0093909 1.0675014 1.1397572 1.1777557 1.2099368 1.2568643 1.2807903 1.3360478 1.4087683 1.4379213 1.4830396 1.5085829 1.6280461 1.6423989 1.6853623 1.7720538 1.8072656 1.8177295 1.9067501 1.9548307 1.9756722 1.9914090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.24000 0.20000 236 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5268168 -3.5252961 -3.5216841 -3.5202144 -3.5183543 -3.5172248 -2.2577531 -2.2576638 -2.2567018 -2.2566026 -2.2564953 -2.2563460 -2.2561964 -2.2561159 -2.2549031 -2.2548068 -0.4515852 -0.3868209 0.0578829 0.1298140 0.1632374 0.1885477 0.1998036 0.2299951 0.2610565 0.2970452 0.3073818 0.3328922 0.3503820 0.3525063 0.4163433 0.4462544 0.4964189 0.5466892 0.7401744 0.8424173 0.8672498 0.9136180 0.9591752 1.0075272 1.0578748 1.1295006 1.1785109 1.1948495 1.2638886 1.2952920 1.3732400 1.3954629 1.4475040 1.4760517 1.5132384 1.6123843 1.6780923 1.6874707 1.7640014 1.7855361 1.8142726 1.8913374 1.9477071 1.9714966 1.9954999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 476.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.24000 0.26667 237 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5268169 -3.5252959 -3.5216840 -3.5202143 -3.5183542 -3.5172248 -2.2577533 -2.2576637 -2.2567044 -2.2566021 -2.2564724 -2.2563344 -2.2562424 -2.2561220 -2.2549283 -2.2547768 -0.4469208 -0.3932254 0.0634662 0.1218064 0.1647340 0.1889612 0.2044681 0.2297154 0.2623145 0.2993180 0.3073612 0.3346827 0.3513773 0.3524773 0.4093116 0.4492381 0.4937206 0.5451741 0.7363089 0.8488333 0.8751887 0.9187585 0.9388682 1.0074117 1.0552727 1.1207860 1.1543476 1.2031505 1.2705164 1.3085851 1.3663724 1.4189883 1.4449949 1.4950882 1.5333707 1.5929625 1.6753715 1.7077904 1.7397245 1.7766995 1.8271295 1.8742341 1.9219621 1.9664583 1.9923858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4042.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 598.950 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.24000 0.33333 238 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5268155 -3.5252962 -3.5216830 -3.5202138 -3.5183528 -3.5172225 -2.2577352 -2.2576548 -2.2566909 -2.2565538 -2.2563965 -2.2562447 -2.2562280 -2.2561166 -2.2548380 -2.2547217 -0.4411903 -0.4005948 0.0702239 0.1131736 0.1660328 0.1884711 0.2095350 0.2295060 0.2632468 0.3012724 0.3071639 0.3366114 0.3523032 0.3527399 0.4070015 0.4524147 0.4851201 0.5424268 0.7430766 0.8558764 0.8654326 0.9148131 0.9373241 1.0082012 1.0581391 1.1174502 1.1276783 1.2107660 1.2747135 1.3127310 1.3530382 1.4264612 1.4870402 1.4993988 1.5486732 1.6066789 1.6529076 1.7107760 1.7229035 1.7676821 1.8224680 1.8576263 1.9136443 1.9724385 1.9988176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.020 184.512 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.24000 0.40000 239 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5268156 -3.5252969 -3.5216825 -3.5202132 -3.5183529 -3.5172220 -2.2576903 -2.2576622 -2.2566886 -2.2565780 -2.2563785 -2.2562729 -2.2562365 -2.2561376 -2.2547752 -2.2547282 -0.4347073 -0.4083420 0.0779192 0.1042076 0.1669711 0.1878849 0.2135775 0.2293710 0.2638100 0.3026230 0.3067965 0.3380992 0.3523845 0.3536962 0.4091537 0.4540937 0.4760462 0.5378393 0.7593900 0.8431811 0.8645445 0.8987817 0.9537421 1.0074610 1.0644103 1.1039558 1.1226390 1.2055316 1.2726006 1.3283157 1.3400534 1.4339478 1.4791965 1.5437430 1.5671843 1.6305608 1.6418430 1.6901043 1.7224248 1.7415893 1.8015140 1.8257706 1.9479600 1.9954358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1355.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1525.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.010 362.874 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.24000 0.46667 240 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5268152 -3.5252967 -3.5216827 -3.5202133 -3.5183539 -3.5172207 -2.2576891 -2.2576716 -2.2566854 -2.2565887 -2.2563603 -2.2562950 -2.2561985 -2.2561388 -2.2547847 -2.2547290 -0.4285404 -0.4151951 0.0862995 0.0951864 0.1674550 0.1875409 0.2157936 0.2293064 0.2640661 0.3033216 0.3064717 0.3388647 0.3523878 0.3542473 0.4128618 0.4526789 0.4716212 0.5341558 0.7803863 0.8184901 0.8742478 0.8855668 0.9657456 1.0048013 1.0733169 1.0862195 1.1315839 1.1924996 1.2736651 1.3240431 1.3597563 1.4107597 1.5009639 1.5408281 1.6031608 1.6421413 1.6559692 1.6795518 1.6997555 1.7241068 1.7879665 1.7983480 1.9924165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 479.053 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.28000 0.00000 241 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5265904 -3.5248801 -3.5221013 -3.5204415 -3.5182831 -3.5172955 -2.2576876 -2.2576090 -2.2567609 -2.2566046 -2.2565172 -2.2564042 -2.2561920 -2.2561373 -2.2548821 -2.2548424 -0.4486428 -0.3766246 0.0637365 0.1318803 0.1426255 0.1795552 0.1995297 0.2379735 0.2535544 0.2943151 0.3010885 0.3269493 0.3439893 0.3465604 0.4357069 0.4385476 0.4619659 0.5512019 0.7861012 0.8173905 0.8494950 0.9318223 0.9799467 1.0547260 1.0648152 1.1358978 1.1665435 1.2390898 1.2453275 1.2811133 1.2888808 1.3469335 1.4559688 1.5103933 1.5384346 1.6001902 1.6145212 1.7353643 1.8050285 1.8290707 1.8851387 1.9089525 1.9586359 1.9598522 1.9839414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 798.422 Mflops Seclr4(Backtransform (CPU)) : 0.010 382.777 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.28000 0.06667 242 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265903 -3.5248808 -3.5221004 -3.5204408 -3.5182820 -3.5172958 -2.2576918 -2.2576111 -2.2567636 -2.2566178 -2.2565269 -2.2563759 -2.2562036 -2.2561351 -2.2548924 -2.2548195 -0.4479865 -0.3775512 0.0637016 0.1296282 0.1448606 0.1804065 0.1993615 0.2378489 0.2539664 0.2943125 0.3013378 0.3270961 0.3441603 0.3465477 0.4257545 0.4445431 0.4679152 0.5498733 0.7728283 0.8296912 0.8518468 0.9299011 0.9784647 1.0380654 1.0752378 1.1400031 1.1681969 1.2197034 1.2553217 1.2733485 1.3056171 1.3603991 1.4408421 1.5134605 1.5430793 1.5811588 1.6424680 1.7339720 1.7940618 1.8212811 1.8675773 1.9301537 1.9557238 1.9654617 1.9941487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 517.715 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.751 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.28000 0.13333 243 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265894 -3.5248806 -3.5221004 -3.5204407 -3.5182822 -3.5172953 -2.2576731 -2.2576078 -2.2567606 -2.2565631 -2.2565270 -2.2563492 -2.2561973 -2.2561082 -2.2548877 -2.2547901 -0.4460365 -0.3802645 0.0637974 0.1244906 0.1498468 0.1826672 0.1989608 0.2375466 0.2550039 0.2943633 0.3019004 0.3275592 0.3446531 0.3465197 0.4152748 0.4480318 0.4801729 0.5464725 0.7524696 0.8432721 0.8621899 0.9251231 0.9715334 1.0187560 1.0830771 1.1441158 1.1726967 1.2013535 1.2487751 1.2792500 1.3396032 1.3790247 1.4232752 1.5007853 1.5359890 1.6106935 1.6540307 1.7270474 1.7813447 1.8073042 1.8483470 1.9388308 1.9463118 1.9886808 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 555.556 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.28000 0.20000 244 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265899 -3.5248816 -3.5221004 -3.5204409 -3.5182823 -3.5172946 -2.2576979 -2.2576471 -2.2567549 -2.2565555 -2.2565267 -2.2563189 -2.2562627 -2.2561167 -2.2548927 -2.2547882 -0.4428503 -0.3845681 0.0644780 0.1177898 0.1558755 0.1856316 0.1986624 0.2372065 0.2562821 0.2945722 0.3024194 0.3283233 0.3454300 0.3464815 0.4081309 0.4509578 0.4904940 0.5428420 0.7351315 0.8500513 0.8747252 0.9215972 0.9554522 1.0100162 1.0879601 1.1351720 1.1793037 1.1884264 1.2585893 1.2829254 1.3626307 1.3857792 1.4397241 1.4689574 1.5554483 1.6239235 1.6635427 1.7064080 1.7733399 1.8103687 1.8364331 1.9188849 1.9389181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 686.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.28000 0.26667 245 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265893 -3.5248810 -3.5221005 -3.5204408 -3.5182816 -3.5172925 -2.2577065 -2.2576358 -2.2567421 -2.2565988 -2.2564809 -2.2562627 -2.2562321 -2.2561099 -2.2548414 -2.2547497 -0.4385290 -0.3901604 0.0661834 0.1101535 0.1617534 0.1884066 0.1990560 0.2369234 0.2574291 0.2949835 0.3025235 0.3292922 0.3462516 0.3465374 0.4057179 0.4539597 0.4935106 0.5411533 0.7249449 0.8560344 0.8702534 0.9278221 0.9365251 1.0108863 1.0920641 1.1204256 1.1637360 1.2044339 1.2659214 1.2971233 1.3381856 1.4137760 1.4504631 1.4836765 1.5800081 1.5940418 1.6682081 1.7088967 1.7691215 1.8052593 1.8344469 1.9034549 1.9258878 1.9788729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1265.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 544.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.28000 0.33333 246 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265897 -3.5248826 -3.5221009 -3.5204408 -3.5182809 -3.5172936 -2.2577113 -2.2576440 -2.2567669 -2.2566411 -2.2564728 -2.2563082 -2.2562489 -2.2561371 -2.2548433 -2.2547558 -0.4332365 -0.3966590 0.0691752 0.1021008 0.1665247 0.1900882 0.2006376 0.2367236 0.2582581 0.2955449 0.3020647 0.3301972 0.3463643 0.3471973 0.4085635 0.4562181 0.4892397 0.5403849 0.7250914 0.8481708 0.8637024 0.9190632 0.9426144 1.0141371 1.0965907 1.1091565 1.1543055 1.2120269 1.2676107 1.3124572 1.3229014 1.4071888 1.4953689 1.5011395 1.5739783 1.6045635 1.6413658 1.7347523 1.7612245 1.7944014 1.8174756 1.8922187 1.9139387 1.9743445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1388.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 490.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.28000 0.40000 247 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265895 -3.5248826 -3.5220999 -3.5204399 -3.5182808 -3.5172923 -2.2576843 -2.2576197 -2.2567605 -2.2566438 -2.2564441 -2.2563076 -2.2562211 -2.2561412 -2.2547717 -2.2547376 -0.4272642 -0.4035660 0.0734975 0.0941334 0.1697242 0.1906992 0.2028131 0.2366113 0.2587393 0.2961669 0.3012731 0.3308789 0.3463882 0.3476900 0.4158491 0.4553721 0.4833199 0.5382420 0.7359608 0.8207628 0.8718666 0.9053132 0.9563675 1.0123708 1.0989233 1.1121913 1.1488898 1.2061072 1.2619508 1.3106026 1.3352129 1.4195568 1.4757203 1.5351103 1.5856991 1.6160895 1.6544487 1.7269607 1.7404618 1.7747081 1.8081135 1.8680195 1.9278724 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1372.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.020 182.903 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.28000 0.46667 248 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265888 -3.5248830 -3.5220998 -3.5204389 -3.5182810 -3.5172908 -2.2576798 -2.2576131 -2.2567506 -2.2566675 -2.2563840 -2.2563136 -2.2561827 -2.2561393 -2.2547875 -2.2547271 -0.4215658 -0.4097738 0.0787910 0.0869404 0.1712828 0.1908491 0.2042898 0.2365615 0.2589485 0.2966476 0.3006025 0.3312273 0.3464019 0.3479000 0.4240698 0.4504846 0.4806845 0.5359463 0.7526775 0.7956177 0.8812158 0.8933875 0.9665944 1.0063967 1.0989552 1.1261095 1.1442122 1.1936298 1.2590658 1.3003641 1.3638284 1.4175601 1.4760274 1.5120842 1.6328666 1.6431861 1.6742380 1.6924631 1.7192784 1.7425440 1.8188445 1.8429554 1.9669660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 487.261 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.863 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.32000 0.00000 249 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5263132 -3.5244451 -3.5225400 -3.5207141 -3.5182007 -3.5173725 -2.2576237 -2.2575614 -2.2567438 -2.2565997 -2.2565328 -2.2563393 -2.2562112 -2.2561030 -2.2548358 -2.2547614 -0.4387339 -0.3765452 0.0787302 0.1195920 0.1234026 0.1808028 0.2027887 0.2459189 0.2484993 0.2954434 0.2962260 0.3214829 0.3395623 0.3401027 0.4211075 0.4287993 0.4659365 0.5467452 0.7941554 0.8311802 0.8590352 0.9472167 0.9683472 1.0402677 1.0668371 1.1509184 1.1569639 1.2499675 1.2565775 1.2709642 1.2798513 1.3527631 1.4289096 1.5061029 1.5674232 1.6180149 1.6347777 1.7748792 1.8200063 1.8224366 1.8667830 1.9110617 1.9669495 1.9695590 1.9961817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1265.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 384.306 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.32000 0.06667 250 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5263143 -3.5244452 -3.5225397 -3.5207146 -3.5182022 -3.5173728 -2.2576425 -2.2575665 -2.2567565 -2.2565999 -2.2565467 -2.2563567 -2.2562474 -2.2561187 -2.2548741 -2.2547727 -0.4381397 -0.3772994 0.0767760 0.1168638 0.1279548 0.1814952 0.2026006 0.2456174 0.2490179 0.2942013 0.2974314 0.3215385 0.3397003 0.3400966 0.4135443 0.4371825 0.4683459 0.5456688 0.7801736 0.8420797 0.8621516 0.9423407 0.9691434 1.0212354 1.0854101 1.1520900 1.1588688 1.2250998 1.2437080 1.2960670 1.3009986 1.3558044 1.4129840 1.5212715 1.5689926 1.5892378 1.6642749 1.7626085 1.8119185 1.8182853 1.8610370 1.9228848 1.9730587 1.9785638 1.9891720 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1265.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 544.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.003 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.32000 0.13333 251 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5263148 -3.5244453 -3.5225392 -3.5207149 -3.5182025 -3.5173724 -2.2576372 -2.2576009 -2.2567551 -2.2565953 -2.2565649 -2.2563214 -2.2562719 -2.2561149 -2.2548777 -2.2547815 -0.4363764 -0.3795148 0.0725383 0.1118913 0.1369578 0.1833005 0.2020957 0.2451280 0.2500840 0.2928587 0.2986225 0.3217180 0.3399659 0.3402177 0.4061211 0.4463551 0.4758644 0.5427428 0.7570314 0.8525123 0.8727364 0.9324484 0.9669416 0.9997101 1.1072426 1.1434552 1.1736626 1.2004225 1.2363842 1.3067786 1.3440467 1.3639600 1.3946178 1.5109890 1.5847934 1.5926826 1.6746740 1.7311928 1.8069678 1.8157498 1.8545551 1.9266458 1.9722667 1.9865754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1257.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 508.087 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.501 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.32000 0.20000 252 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5263139 -3.5244454 -3.5225382 -3.5207150 -3.5182021 -3.5173721 -2.2576240 -2.2575982 -2.2567554 -2.2566160 -2.2565425 -2.2562985 -2.2562789 -2.2561276 -2.2548744 -2.2547909 -0.4335018 -0.3830551 0.0684108 0.1053170 0.1476631 0.1856322 0.2013971 0.2447669 0.2512036 0.2918512 0.2991712 0.3220348 0.3399747 0.3407103 0.4029502 0.4525242 0.4863742 0.5390473 0.7353508 0.8577495 0.8751014 0.9288855 0.9549826 0.9937736 1.1146014 1.1332114 1.1844708 1.1962648 1.2466743 1.3037355 1.3410657 1.3970988 1.4143351 1.4740324 1.6123354 1.6220643 1.6556262 1.6928357 1.8093432 1.8219654 1.8549703 1.9147989 1.9594109 1.9839364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1364.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 481.425 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.689 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.32000 0.26667 253 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5263126 -3.5244450 -3.5225375 -3.5207148 -3.5182015 -3.5173703 -2.2576176 -2.2575727 -2.2567455 -2.2566250 -2.2564798 -2.2562842 -2.2562178 -2.2561255 -2.2548181 -2.2547214 -0.4296175 -0.3877036 0.0656936 0.0977925 0.1582166 0.1879835 0.2006398 0.2445832 0.2521289 0.2912667 0.2988912 0.3224519 0.3399548 0.3411789 0.4049115 0.4567289 0.4940927 0.5367358 0.7192322 0.8531379 0.8663963 0.9367244 0.9397766 0.9989001 1.1024688 1.1350111 1.1778522 1.2196105 1.2670630 1.2985923 1.3167345 1.4159169 1.4504177 1.4704825 1.6028501 1.6260374 1.6556063 1.6922559 1.7914356 1.8305058 1.8593445 1.9110610 1.9491937 1.9762038 1.9930806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 487.261 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.727 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.32000 0.33333 254 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5263137 -3.5244461 -3.5225376 -3.5207141 -3.5182009 -3.5173714 -2.2576312 -2.2575583 -2.2567445 -2.2566392 -2.2564881 -2.2563268 -2.2562143 -2.2561254 -2.2548197 -2.2547161 -0.4248815 -0.3931711 0.0648777 0.0900771 0.1671872 0.1901696 0.1998155 0.2445282 0.2527578 0.2911009 0.2979256 0.3228573 0.3399502 0.3414632 0.4118913 0.4590327 0.4949098 0.5370528 0.7123594 0.8259966 0.8718496 0.9259507 0.9465174 1.0030232 1.0976791 1.1363938 1.1769752 1.2326100 1.2804968 1.2972751 1.3070846 1.3998641 1.4820471 1.5115299 1.5716912 1.6001162 1.6760274 1.7308059 1.7624881 1.8340871 1.8443959 1.9161262 1.9382964 1.9615419 1.9774029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.174 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.32000 0.40000 255 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5263131 -3.5244460 -3.5225382 -3.5207128 -3.5181998 -3.5173693 -2.2576413 -2.2575640 -2.2567277 -2.2566406 -2.2564245 -2.2563192 -2.2561988 -2.2561179 -2.2547361 -2.2546988 -0.4195614 -0.3990623 0.0659683 0.0829359 0.1735117 0.1923277 0.1988030 0.2445508 0.2531041 0.2912936 0.2966896 0.3231829 0.3399584 0.3415897 0.4227157 0.4575931 0.4917824 0.5375773 0.7166942 0.7964417 0.8794322 0.9138257 0.9559727 0.9978008 1.1092686 1.1376920 1.1746404 1.2319740 1.2702595 1.2900281 1.3333278 1.4057753 1.4767404 1.5173127 1.5846974 1.6019850 1.7020013 1.7196891 1.7563685 1.8078421 1.8530098 1.9121686 1.9177466 1.9646000 1.9853384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.32000 0.46667 256 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5263134 -3.5244460 -3.5225384 -3.5207135 -3.5182018 -3.5173691 -2.2576482 -2.2575601 -2.2567227 -2.2566158 -2.2564415 -2.2563388 -2.2561930 -2.2561419 -2.2547765 -2.2546944 -0.4144805 -0.4044562 0.0682344 0.0775415 0.1766393 0.1943485 0.1975402 0.2445751 0.2532438 0.2915887 0.2957419 0.3233513 0.3399708 0.3416208 0.4345578 0.4510787 0.4897413 0.5371392 0.7285443 0.7720103 0.8870750 0.9040069 0.9649289 0.9881332 1.1248199 1.1444322 1.1631398 1.2292784 1.2614488 1.2818519 1.3621148 1.4224652 1.4606358 1.4842313 1.6163614 1.6451109 1.6829319 1.7112719 1.7539445 1.7782950 1.8684100 1.8954453 1.9377660 1.9700024 1.9910751 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2121.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1590.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.757 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.36000 0.00000 257 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5259940 -3.5239957 -3.5229936 -3.5210315 -3.5181162 -3.5174568 -2.2576033 -2.2575257 -2.2567395 -2.2566292 -2.2565742 -2.2563181 -2.2562848 -2.2561421 -2.2548307 -2.2547987 -0.4284200 -0.3777402 0.0946195 0.1069347 0.1080708 0.1805973 0.2066176 0.2430583 0.2543514 0.2926007 0.2963842 0.3151724 0.3335772 0.3349062 0.4100740 0.4169040 0.4740141 0.5408212 0.8067448 0.8447904 0.8695251 0.9532706 0.9578083 1.0147514 1.0636368 1.1402561 1.1772690 1.2319797 1.2757425 1.2783029 1.2821702 1.3918206 1.4005452 1.4787886 1.6263704 1.6373052 1.6600458 1.7664250 1.8048526 1.8243576 1.8612371 1.9057572 1.9523792 1.9678119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1430.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1287.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 399.341 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.08000 0.36000 0.06667 258 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5259946 -3.5239957 -3.5229941 -3.5210325 -3.5181170 -3.5174567 -2.2576034 -2.2575643 -2.2567476 -2.2566284 -2.2565884 -2.2563492 -2.2562991 -2.2561508 -2.2548693 -2.2547720 -0.4279042 -0.3783078 0.0870074 0.1049162 0.1171999 0.1814154 0.2064487 0.2432029 0.2543441 0.2919808 0.2967729 0.3151345 0.3335565 0.3349858 0.4044720 0.4253244 0.4754302 0.5400816 0.7917467 0.8540535 0.8730414 0.9437849 0.9623309 1.0030346 1.0767089 1.1462221 1.1690976 1.2232729 1.2566975 1.2912809 1.3162292 1.3794085 1.3973838 1.4954859 1.5952911 1.6401675 1.6872789 1.7470134 1.8073545 1.8158869 1.8598655 1.9139493 1.9610144 1.9689094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.190 887.761 Mflops Seclr4(Backtransform (CPU)) : 0.010 384.306 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.08000 0.36000 0.13333 259 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5259938 -3.5239956 -3.5229929 -3.5210323 -3.5181166 -3.5174561 -2.2575935 -2.2575600 -2.2567388 -2.2566176 -2.2565706 -2.2563367 -2.2562780 -2.2561168 -2.2548665 -2.2547584 -0.4263754 -0.3799816 0.0767728 0.1000857 0.1310655 0.1835188 0.2059787 0.2436312 0.2543201 0.2907790 0.2972499 0.3150675 0.3335194 0.3351773 0.4004278 0.4372217 0.4799107 0.5379908 0.7661267 0.8613347 0.8786209 0.9334140 0.9660821 0.9845690 1.0963698 1.1429909 1.1754225 1.2051356 1.2527162 1.3102520 1.3604250 1.3648170 1.3903514 1.5127685 1.5702196 1.6539331 1.6948118 1.7110489 1.8016449 1.8160466 1.8640462 1.9181880 1.9549446 1.9940269 1.9966054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.36000 0.20000 260 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5259923 -3.5239946 -3.5229917 -3.5210322 -3.5181157 -3.5174553 -2.2575609 -2.2575234 -2.2567016 -2.2566264 -2.2565403 -2.2563142 -2.2562200 -2.2561085 -2.2548356 -2.2547366 -0.4238922 -0.3826816 0.0682813 0.0932423 0.1451297 0.1861416 0.2052771 0.2442665 0.2542301 0.2896224 0.2971252 0.3150230 0.3334836 0.3353602 0.4011103 0.4478644 0.4875384 0.5350555 0.7407869 0.8583272 0.8723405 0.9356947 0.9606797 0.9803208 1.0971174 1.1424262 1.1912286 1.2034692 1.2569692 1.3067161 1.3652427 1.3895303 1.4127004 1.4841773 1.6005379 1.6527029 1.6738488 1.6850780 1.7894797 1.8368346 1.8727147 1.9080614 1.9517460 1.9808603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1265.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 544.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.36000 0.26667 261 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5259931 -3.5239947 -3.5229926 -3.5210324 -3.5181167 -3.5174555 -2.2575984 -2.2575290 -2.2567182 -2.2566626 -2.2565347 -2.2563444 -2.2562263 -2.2561487 -2.2548023 -2.2547630 -0.4205555 -0.3862735 0.0621423 0.0855027 0.1581831 0.1885978 0.2043547 0.2450136 0.2540290 0.2887541 0.2962401 0.3150517 0.3334420 0.3354357 0.4067449 0.4555446 0.4962059 0.5326245 0.7195347 0.8332483 0.8745944 0.9413146 0.9466795 0.9900207 1.0875346 1.1484664 1.1894050 1.2333351 1.2655114 1.2971988 1.3527850 1.4110996 1.4407015 1.4790836 1.6118141 1.6152770 1.6675412 1.7079510 1.7671144 1.8468832 1.8869857 1.9038818 1.9412669 1.9747025 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2046.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1227.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 545.615 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.344 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.36000 0.33333 262 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5259923 -3.5239950 -3.5229917 -3.5210303 -3.5181148 -3.5174544 -2.2575630 -2.2575134 -2.2567035 -2.2566458 -2.2564672 -2.2563469 -2.2561850 -2.2561243 -2.2547279 -2.2547092 -0.4165142 -0.3905624 0.0585026 0.0778687 0.1693446 0.1905803 0.2031508 0.2457948 0.2537377 0.2883076 0.2948469 0.3151458 0.3334423 0.3354473 0.4166944 0.4598515 0.5009436 0.5330438 0.7059850 0.8023318 0.8801262 0.9340754 0.9457138 0.9921178 1.0922960 1.1492075 1.1892470 1.2582868 1.2745158 1.3020500 1.3363062 1.4016048 1.4580583 1.5202883 1.5767303 1.5866091 1.7088361 1.7293635 1.7443694 1.8432436 1.8908584 1.9105853 1.9289954 1.9560403 1.9838123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1364.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 496.014 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.689 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.36000 0.40000 263 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5259926 -3.5239960 -3.5229918 -3.5210310 -3.5181142 -3.5174542 -2.2576037 -2.2575046 -2.2567199 -2.2566248 -2.2564705 -2.2563747 -2.2561860 -2.2561445 -2.2547114 -2.2546769 -0.4120097 -0.3952645 0.0572121 0.0712535 0.1777614 0.1921763 0.2015224 0.2464647 0.2534064 0.2882510 0.2933535 0.3152363 0.3334479 0.3354197 0.4294930 0.4598694 0.5003003 0.5357304 0.7031845 0.7724156 0.8864940 0.9234914 0.9512472 0.9831101 1.1124741 1.1497755 1.1819373 1.2732697 1.2739051 1.3159355 1.3277987 1.4034196 1.4620414 1.5122641 1.5660768 1.6105861 1.6946608 1.7413083 1.7715543 1.8309107 1.8882376 1.9047875 1.9295919 1.9360150 1.9663003 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 484.337 Mflops Seclr4(Backtransform (CPU)) : 0.020 192.203 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.36000 0.46667 264 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5259928 -3.5239960 -3.5229921 -3.5210310 -3.5181156 -3.5174537 -2.2576001 -2.2575132 -2.2567220 -2.2566324 -2.2564686 -2.2563841 -2.2561851 -2.2561495 -2.2547613 -2.2546753 -0.4077196 -0.3996644 0.0575387 0.0668623 0.1823961 0.1935973 0.1997688 0.2468708 0.2531759 0.2884131 0.2922993 0.3152925 0.3334554 0.3354043 0.4428711 0.4541425 0.4986130 0.5373741 0.7094930 0.7493099 0.8919012 0.9160826 0.9595300 0.9706751 1.1349910 1.1498627 1.1712840 1.2638208 1.2854610 1.3034427 1.3500504 1.4267453 1.4452123 1.4750614 1.5893103 1.6359272 1.6842151 1.7325508 1.7922246 1.8162818 1.8941254 1.9111203 1.9336126 1.9365196 1.9497014 1.9781649 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.513 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.40000 0.00000 265 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5256344 -3.5235376 -3.5234554 -3.5213874 -3.5180247 -3.5175461 -2.2575539 -2.2575296 -2.2566406 -2.2566256 -2.2565733 -2.2563740 -2.2562772 -2.2561640 -2.2548157 -2.2547757 -0.4180857 -0.3805046 0.0944629 0.0968112 0.1123498 0.1773160 0.2109654 0.2374328 0.2630457 0.2901840 0.2971786 0.3089607 0.3275105 0.3296381 0.4023243 0.4068382 0.4836637 0.5334376 0.8226622 0.8575277 0.8807144 0.9371040 0.9596400 0.9900841 1.0680224 1.1341165 1.1722806 1.2016909 1.2814037 1.2985298 1.3334399 1.3739526 1.4140346 1.4823291 1.6561040 1.6639109 1.7070101 1.7177237 1.7826738 1.8003412 1.8588566 1.8997807 1.9543526 1.9583681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.40000 0.06667 266 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5256339 -3.5235374 -3.5234536 -3.5213873 -3.5180239 -3.5175464 -2.2575415 -2.2574943 -2.2566387 -2.2566230 -2.2565522 -2.2563314 -2.2562476 -2.2561568 -2.2547863 -2.2547164 -0.4176666 -0.3808780 0.0867899 0.0948487 0.1209478 0.1784779 0.2108271 0.2375389 0.2630164 0.2898971 0.2971244 0.3088213 0.3275101 0.3296347 0.3987802 0.4142490 0.4847008 0.5330587 0.8067021 0.8643882 0.8827840 0.9331786 0.9575750 0.9911960 1.0708438 1.1406363 1.1579947 1.2154274 1.2617711 1.3250066 1.3409336 1.3551866 1.4310591 1.4864130 1.6131442 1.6953987 1.7081875 1.7159703 1.7621206 1.8111704 1.8539530 1.9069656 1.9561255 1.9633223 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 479.053 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.40000 0.13333 267 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5256333 -3.5235380 -3.5234543 -3.5213881 -3.5180251 -3.5175459 -2.2575613 -2.2574944 -2.2566488 -2.2566377 -2.2565607 -2.2563790 -2.2562543 -2.2561345 -2.2548238 -2.2547218 -0.4164291 -0.3819888 0.0754531 0.0894977 0.1350182 0.1814275 0.2104315 0.2378363 0.2629143 0.2891533 0.2967980 0.3084554 0.3274655 0.3296179 0.3981158 0.4260026 0.4878971 0.5319548 0.7790836 0.8638214 0.8805065 0.9322209 0.9623582 0.9837745 1.0812912 1.1272491 1.1742723 1.2125132 1.2620830 1.3294653 1.3431260 1.3806005 1.4394491 1.5040988 1.5723289 1.6760030 1.7159480 1.7181119 1.7488986 1.8137492 1.8547307 1.9139089 1.9535136 1.9861797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1372.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.40000 0.20000 268 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5256328 -3.5235377 -3.5234538 -3.5213872 -3.5180241 -3.5175447 -2.2575556 -2.2574931 -2.2566920 -2.2566320 -2.2565344 -2.2563479 -2.2561972 -2.2561224 -2.2547575 -2.2547236 -0.4144302 -0.3838022 0.0654433 0.0821074 0.1492554 0.1850892 0.2098247 0.2382801 0.2627578 0.2882792 0.2959833 0.3080144 0.3274275 0.3295729 0.4022246 0.4386452 0.4933887 0.5303018 0.7508203 0.8419812 0.8804571 0.9358680 0.9694323 0.9768376 1.0814282 1.1294633 1.1899607 1.2116536 1.2641845 1.3253194 1.3614446 1.4262686 1.4329020 1.4957403 1.5793338 1.6336802 1.6887514 1.7342707 1.7428720 1.8213631 1.8517887 1.9215309 1.9593846 1.9922120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1380.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1553.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.40000 0.26667 269 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5256325 -3.5235376 -3.5234545 -3.5213867 -3.5180249 -3.5175451 -2.2575576 -2.2574934 -2.2566811 -2.2566053 -2.2565103 -2.2563655 -2.2561932 -2.2561344 -2.2547774 -2.2547368 -0.4117662 -0.3862576 0.0576295 0.0740378 0.1623580 0.1885036 0.2089815 0.2387962 0.2625450 0.2875116 0.2946414 0.3076486 0.3273917 0.3295015 0.4107610 0.4498649 0.5006707 0.5287237 0.7254053 0.8110235 0.8839849 0.9375148 0.9549805 0.9878759 1.0792558 1.1424039 1.1894785 1.2272326 1.2690664 1.3319995 1.3878871 1.4133871 1.4487868 1.4931148 1.5926941 1.6148308 1.6575912 1.7256286 1.7611346 1.8082003 1.8563294 1.9364378 1.9671059 1.9827071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1525.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 524.834 Mflops Seclr4(Backtransform (CPU)) : 0.020 184.512 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.40000 0.33333 270 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5256310 -3.5235379 -3.5234543 -3.5213868 -3.5180235 -3.5175438 -2.2575210 -2.2574735 -2.2566780 -2.2566174 -2.2564803 -2.2564013 -2.2561805 -2.2561316 -2.2546829 -2.2546761 -0.4085759 -0.3892525 0.0523042 0.0664078 0.1735599 0.1911161 0.2078490 0.2393216 0.2623102 0.2870229 0.2930246 0.3074151 0.3273790 0.3294504 0.4226995 0.4576794 0.5068559 0.5291476 0.7060799 0.7791369 0.8884947 0.9386541 0.9429868 0.9845682 1.0939045 1.1461798 1.1895027 1.2405545 1.2888140 1.3404436 1.3927411 1.4042797 1.4378040 1.5212646 1.5782760 1.5918926 1.6892158 1.7029176 1.7801164 1.7985691 1.8594068 1.9442076 1.9521052 1.9737940 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2021.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 505.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.663 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.40000 0.40000 271 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5256310 -3.5235378 -3.5234543 -3.5213870 -3.5180232 -3.5175432 -2.2575202 -2.2574732 -2.2566747 -2.2566241 -2.2564708 -2.2564080 -2.2561685 -2.2561373 -2.2546560 -2.2546357 -0.4050648 -0.3926137 0.0494522 0.0601566 0.1822327 0.1927030 0.2063991 0.2397688 0.2621089 0.2868588 0.2914841 0.3072893 0.3273716 0.3294163 0.4362821 0.4607692 0.5082747 0.5329424 0.6963050 0.7499969 0.8930741 0.9333428 0.9416443 0.9736992 1.1164210 1.1470472 1.1837360 1.2614653 1.2996918 1.3468536 1.3766395 1.4092107 1.4401255 1.5137857 1.5547816 1.6179708 1.6746716 1.7348875 1.7878487 1.8001380 1.8682473 1.9039778 1.9502921 1.9666698 1.9969355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 487.261 Mflops Seclr4(Backtransform (CPU)) : 0.010 385.952 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.40000 0.46667 272 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5256317 -3.5235383 -3.5234543 -3.5213870 -3.5180245 -3.5175436 -2.2575236 -2.2574851 -2.2567283 -2.2566517 -2.2564747 -2.2564298 -2.2561816 -2.2561636 -2.2547408 -2.2546624 -0.4017522 -0.3958466 0.0485931 0.0563296 0.1874786 0.1932571 0.2050748 0.2400270 0.2619878 0.2869173 0.2904624 0.3072281 0.3273685 0.3293951 0.4488513 0.4581015 0.5072775 0.5362938 0.6966307 0.7287792 0.8963553 0.9278903 0.9454305 0.9641376 1.1337841 1.1444533 1.1843397 1.2633078 1.3162736 1.3395760 1.3714733 1.4210738 1.4435070 1.4826084 1.5643759 1.6131438 1.6971996 1.7412381 1.7899152 1.8035753 1.8831203 1.8883690 1.9353176 1.9524006 1.9798209 1.9989927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 479.053 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.44000 0.00000 273 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5252398 -3.5239159 -3.5230800 -3.5217774 -3.5179298 -3.5176401 -2.2575154 -2.2575084 -2.2566784 -2.2565924 -2.2565562 -2.2564070 -2.2561986 -2.2561731 -2.2547803 -2.2547491 -0.4081587 -0.3850091 0.0864936 0.0889801 0.1289991 0.1701291 0.2157446 0.2317893 0.2716485 0.2883906 0.2978353 0.3035515 0.3226776 0.3243978 0.3975250 0.3999039 0.4940430 0.5247448 0.8404098 0.8672432 0.8919912 0.9215873 0.9543200 0.9686984 1.0837303 1.1320980 1.1597268 1.1704796 1.2924806 1.3191743 1.3500053 1.3954300 1.4005111 1.5259178 1.6465272 1.6820293 1.6895166 1.7544709 1.7592751 1.7812505 1.8166400 1.9137540 1.9548406 1.9595303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 479.053 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.44000 0.06667 274 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5252392 -3.5239160 -3.5230811 -3.5217764 -3.5179296 -3.5176404 -2.2575080 -2.2574813 -2.2566904 -2.2565980 -2.2565567 -2.2564121 -2.2562297 -2.2561727 -2.2547761 -2.2547580 -0.4078582 -0.3851915 0.0820245 0.0867222 0.1340331 0.1718237 0.2156420 0.2318336 0.2716140 0.2882582 0.2975637 0.3032826 0.3226769 0.3243713 0.3962626 0.4055882 0.4948282 0.5247103 0.8239878 0.8680865 0.8906271 0.9224184 0.9524593 0.9804608 1.0761051 1.1278791 1.1533465 1.1965832 1.2706481 1.3283094 1.3508374 1.3999656 1.4225449 1.5237159 1.6249992 1.6577489 1.7202706 1.7314297 1.7565386 1.8023225 1.8141587 1.9196846 1.9499617 1.9594280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1380.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1553.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 517.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.44000 0.13333 275 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5252384 -3.5239173 -3.5230803 -3.5217767 -3.5179299 -3.5176392 -2.2575082 -2.2574640 -2.2566961 -2.2565648 -2.2565262 -2.2563972 -2.2562240 -2.2561603 -2.2547982 -2.2547050 -0.4069744 -0.3857409 0.0727061 0.0807444 0.1450169 0.1761305 0.2153500 0.2319491 0.2715127 0.2878983 0.2967917 0.3025568 0.3226272 0.3243115 0.3987881 0.4158502 0.4972093 0.5246000 0.7951029 0.8511653 0.8893144 0.9254829 0.9652302 0.9868236 1.0726282 1.1065026 1.1789036 1.2139940 1.2566400 1.3086290 1.3877348 1.4104640 1.4602687 1.5191965 1.5825692 1.6375737 1.6949550 1.7411924 1.7517494 1.8102618 1.8230921 1.9315186 1.9462849 1.9679999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 633.364 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.003 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.44000 0.20000 276 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5252380 -3.5239178 -3.5230796 -3.5217763 -3.5179300 -3.5176390 -2.2575019 -2.2574486 -2.2566901 -2.2565751 -2.2565061 -2.2563961 -2.2561866 -2.2561310 -2.2547450 -2.2547156 -0.4055614 -0.3866618 0.0629418 0.0727841 0.1573502 0.1814725 0.2148677 0.2321115 0.2713531 0.2874155 0.2955685 0.3016319 0.3225864 0.3242316 0.4057974 0.4284524 0.5012199 0.5244287 0.7646958 0.8215282 0.8911651 0.9270822 0.9771520 0.9831719 1.0728494 1.1092233 1.1905790 1.2161994 1.2600689 1.3172789 1.4000945 1.4486741 1.4770534 1.5122907 1.5651429 1.6063131 1.6761808 1.7077709 1.7646185 1.7984490 1.8381235 1.9419503 1.9645142 1.9872151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.276 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.44000 0.26667 277 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5252386 -3.5239172 -3.5230801 -3.5217765 -3.5179299 -3.5176392 -2.2574809 -2.2574472 -2.2566970 -2.2565932 -2.2565087 -2.2564290 -2.2561900 -2.2561711 -2.2547309 -2.2547064 -0.4037069 -0.3879513 0.0545306 0.0644378 0.1689864 0.1865377 0.2141915 0.2322982 0.2711566 0.2869338 0.2940185 0.3007663 0.3225511 0.3241616 0.4165585 0.4414634 0.5067210 0.5244029 0.7360846 0.7890732 0.8940829 0.9277990 0.9639747 0.9866685 1.0809469 1.1284834 1.1860029 1.2134356 1.2805882 1.3478068 1.4031616 1.4572732 1.4726406 1.5096690 1.5768443 1.6015017 1.6547656 1.6785594 1.7630318 1.7754162 1.8562808 1.9629855 1.9819571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1227.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 545.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 364.338 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.44000 0.33333 278 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5252376 -3.5239175 -3.5230802 -3.5217767 -3.5179289 -3.5176380 -2.2574765 -2.2574353 -2.2566907 -2.2566002 -2.2564954 -2.2564365 -2.2562007 -2.2561565 -2.2546506 -2.2546465 -0.4015299 -0.3895876 0.0482204 0.0568880 0.1789182 0.1905358 0.2132937 0.2325054 0.2709625 0.2865597 0.2923882 0.3001280 0.3225277 0.3241321 0.4297065 0.4524966 0.5124377 0.5255561 0.7121133 0.7576263 0.8971739 0.9281889 0.9521510 0.9780709 1.1018439 1.1389659 1.1853931 1.2181909 1.3065493 1.3797686 1.3962784 1.4369581 1.4569725 1.5176998 1.5847217 1.6029502 1.6625694 1.6687986 1.7455545 1.7633986 1.8789597 1.9650911 1.9762339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1347.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1516.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 475.637 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.44000 0.40000 279 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5252369 -3.5239175 -3.5230808 -3.5217768 -3.5179286 -3.5176370 -2.2574712 -2.2574413 -2.2566601 -2.2566067 -2.2564878 -2.2564441 -2.2561638 -2.2561461 -2.2546195 -2.2546061 -0.3991916 -0.3915034 0.0442902 0.0510161 0.1865237 0.1930542 0.2122186 0.2327075 0.2708116 0.2863750 0.2909747 0.2997182 0.3225115 0.3241150 0.4430922 0.4592800 0.5152772 0.5295816 0.6961852 0.7302080 0.8997770 0.9283907 0.9443913 0.9675811 1.1199386 1.1400469 1.1889255 1.2427472 1.3135786 1.3746690 1.4095472 1.4321867 1.4507848 1.5105802 1.5562059 1.6085760 1.6698321 1.7173213 1.7357337 1.7547310 1.9016301 1.9159400 1.9678950 1.9865793 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 677.911 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.08000 0.44000 0.46667 280 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5252366 -3.5239167 -3.5230805 -3.5217767 -3.5179296 -3.5176386 -2.2574516 -2.2574294 -2.2566576 -2.2566085 -2.2564659 -2.2564608 -2.2561616 -2.2561282 -2.2546978 -2.2546844 -0.3970368 -0.3934277 0.0426053 0.0476405 0.1911804 0.1938704 0.2113348 0.2328380 0.2707255 0.2863500 0.2901079 0.2995131 0.3225032 0.3241054 0.4536476 0.4604510 0.5155773 0.5336164 0.6906084 0.7115602 0.9012998 0.9281425 0.9413644 0.9608058 1.1290362 1.1359239 1.2029914 1.2603684 1.3114572 1.3486143 1.4289069 1.4436979 1.4556902 1.4926534 1.5429029 1.5868786 1.7117419 1.7348246 1.7379252 1.7559991 1.8857994 1.9043351 1.9457842 1.9652762 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1525.299 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.48000 0.00000 281 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5248153 -3.5243724 -3.5226305 -3.5221923 -3.5178326 -3.5177354 -2.2574672 -2.2574648 -2.2565943 -2.2565282 -2.2564852 -2.2564709 -2.2561783 -2.2561391 -2.2547424 -2.2547240 -0.3990795 -0.3912576 0.0831284 0.0841318 0.1449896 0.1590820 0.2208728 0.2262471 0.2795037 0.2853604 0.2984885 0.2999376 0.3201169 0.3207621 0.3954984 0.3962212 0.5046500 0.5150248 0.8575109 0.8684972 0.9018358 0.9098659 0.9495606 0.9538501 1.1066919 1.1286945 1.1466748 1.1486779 1.3076015 1.3251404 1.3458694 1.3699149 1.4701392 1.5295601 1.6357694 1.6741152 1.7074483 1.7280269 1.7569482 1.7637137 1.8491744 1.8978179 1.9474520 1.9498040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1235.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.48000 0.06667 282 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5248163 -3.5243723 -3.5226300 -3.5221919 -3.5178323 -3.5177358 -2.2574888 -2.2574677 -2.2566490 -2.2565572 -2.2564947 -2.2564347 -2.2561789 -2.2561628 -2.2547621 -2.2547439 -0.3989201 -0.3912599 0.0798501 0.0814793 0.1484364 0.1615190 0.2208109 0.2262347 0.2794650 0.2853226 0.2981268 0.2995697 0.3201051 0.3207354 0.3966377 0.3997382 0.5051941 0.5152996 0.8422164 0.8588446 0.9005767 0.9119764 0.9562393 0.9675553 1.0903118 1.1087233 1.1614526 1.1767977 1.2863389 1.3060532 1.3725191 1.3958243 1.4717715 1.5296886 1.6247831 1.6476948 1.7065851 1.7145417 1.7634002 1.7807234 1.8558252 1.9058404 1.9395364 1.9424472 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.48000 0.13333 283 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5248165 -3.5243736 -3.5226302 -3.5221929 -3.5178329 -3.5177362 -2.2575001 -2.2574846 -2.2566664 -2.2566103 -2.2565073 -2.2564327 -2.2562064 -2.2561800 -2.2547971 -2.2547143 -0.3984562 -0.3912782 0.0720621 0.0747338 0.1567192 0.1676079 0.2206233 0.2261817 0.2793703 0.2852069 0.2971364 0.2985667 0.3200622 0.3206895 0.4020675 0.4077782 0.5068160 0.5161032 0.8133223 0.8326472 0.9011368 0.9137343 0.9749623 0.9838464 1.0749372 1.0875984 1.1891936 1.2030054 1.2662229 1.2852868 1.4148345 1.4347104 1.4792674 1.5306298 1.5928901 1.6094422 1.6790252 1.7057596 1.7710370 1.7907050 1.8703486 1.9240692 1.9352229 1.9401225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 609.906 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.48000 0.20000 284 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5248163 -3.5243729 -3.5226286 -3.5221929 -3.5178330 -3.5177354 -2.2574550 -2.2574169 -2.2566752 -2.2566297 -2.2564746 -2.2564434 -2.2561872 -2.2561729 -2.2547282 -2.2547094 -0.3977337 -0.3913414 0.0629094 0.0661936 0.1666295 0.1751086 0.2203100 0.2260810 0.2792371 0.2850505 0.2957474 0.2972191 0.3200365 0.3206411 0.4115096 0.4191607 0.5094986 0.5174063 0.7816556 0.8009144 0.9028720 0.9151337 0.9837869 0.9868367 1.0754856 1.0892868 1.1973301 1.2080640 1.2721675 1.2933947 1.4464507 1.4628534 1.5006825 1.5344237 1.5598461 1.5759293 1.6561462 1.6836527 1.7609225 1.7771668 1.8861087 1.9334799 1.9605238 1.9670397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 739.715 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 479.053 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.48000 0.26667 285 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5248161 -3.5243739 -3.5226303 -3.5221937 -3.5178332 -3.5177355 -2.2574730 -2.2574380 -2.2567008 -2.2566500 -2.2564972 -2.2564651 -2.2561996 -2.2561863 -2.2547295 -2.2547132 -0.3968234 -0.3914915 0.0543453 0.0576746 0.1761316 0.1823058 0.2198664 0.2259314 0.2790914 0.2848761 0.2941782 0.2958342 0.3199807 0.3205941 0.4238722 0.4323825 0.5131837 0.5192220 0.7507694 0.7686900 0.9048920 0.9163190 0.9731987 0.9814692 1.0925888 1.1101681 1.1892738 1.1992829 1.3005710 1.3244849 1.4477959 1.4641683 1.5110773 1.5265542 1.5707867 1.5827172 1.6352429 1.6538750 1.7402903 1.7500799 1.9057406 1.9494292 1.9912572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.48000 0.33333 286 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5248156 -3.5243740 -3.5226301 -3.5221939 -3.5178320 -3.5177344 -2.2574515 -2.2574384 -2.2567075 -2.2566595 -2.2564773 -2.2564637 -2.2561816 -2.2561716 -2.2546628 -2.2546489 -0.3958134 -0.3917706 0.0474146 0.0503465 0.1841466 0.1882116 0.2193008 0.2257567 0.2789574 0.2847332 0.2926954 0.2946689 0.3199609 0.3205850 0.4374248 0.4453275 0.5174857 0.5218255 0.7232808 0.7387300 0.9065849 0.9170143 0.9615485 0.9704385 1.1141028 1.1276809 1.1880367 1.1997505 1.3291858 1.3549520 1.4322462 1.4423795 1.5027877 1.5220372 1.5915067 1.6055645 1.6334139 1.6458076 1.7188118 1.7258101 1.9277233 1.9642620 1.9857847 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 478.525 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.08000 0.48000 0.40000 287 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5248168 -3.5243738 -3.5226306 -3.5221940 -3.5178313 -3.5177337 -2.2574482 -2.2574389 -2.2566768 -2.2566666 -2.2564838 -2.2564742 -2.2561613 -2.2561532 -2.2546103 -2.2546030 -0.3948058 -0.3922045 0.0426700 0.0449639 0.1900383 0.1922739 0.2186914 0.2255996 0.2788572 0.2846410 0.2915231 0.2938398 0.3199530 0.3205592 0.4496563 0.4553438 0.5210713 0.5257252 0.7023549 0.7140085 0.9075127 0.9170379 0.9535457 0.9613253 1.1244884 1.1315567 1.2022574 1.2213986 1.3336391 1.3571585 1.4356795 1.4392867 1.5025184 1.5155701 1.5599427 1.5798694 1.6799188 1.6932610 1.7048781 1.7121046 1.9294906 1.9408753 1.9615481 1.9836490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1364.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1364.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 481.425 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08000 0.48000 0.46667 288 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5248154 -3.5243732 -3.5226305 -3.5221938 -3.5178325 -3.5177348 -2.2574378 -2.2574292 -2.2566674 -2.2566610 -2.2564856 -2.2564810 -2.2561289 -2.2561185 -2.2546937 -2.2546876 -0.3939554 -0.3927408 0.0403278 0.0420668 0.1933642 0.1941629 0.2182525 0.2255073 0.2788098 0.2846062 0.2908604 0.2934012 0.3199414 0.3205479 0.4576032 0.4601528 0.5230602 0.5291904 0.6914871 0.6987690 0.9077789 0.9167115 0.9499224 0.9564905 1.1267306 1.1291561 1.2244357 1.2457078 1.3177412 1.3342433 1.4598772 1.4666335 1.4998749 1.5070237 1.5257863 1.5551987 1.6947781 1.6995189 1.7285608 1.7403664 1.8893389 1.8986408 1.9705085 1.9829912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1347.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1212.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 475.637 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.12000 0.00000 289 MATRIX SIZE 495 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5272370 -3.5260250 -3.5209581 -3.5197933 -3.5184836 -3.5171029 -2.2578218 -2.2575834 -2.2566544 -2.2566526 -2.2564861 -2.2564274 -2.2561857 -2.2560727 -2.2549276 -2.2549094 -0.4744773 -0.3811546 0.0263573 0.1619654 0.1663335 0.1940130 0.2166239 0.2274093 0.2641296 0.2900285 0.3239339 0.3333206 0.3617530 0.3635582 0.4274845 0.4834789 0.5247977 0.5351746 0.7761980 0.8132610 0.8205719 0.8749515 0.8986063 0.9529374 1.1352096 1.1603259 1.1759763 1.2492447 1.2526075 1.2731993 1.3747448 1.4466560 1.4697132 1.5027045 1.5068447 1.5398634 1.6181982 1.6974504 1.7003200 1.7706739 1.7902716 1.8241628 1.8501341 1.9370151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4018.459 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1205.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 502.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 366.054 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.12000 0.06667 290 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5272363 -3.5260249 -3.5209584 -3.5197932 -3.5184841 -3.5171023 -2.2578186 -2.2575830 -2.2566441 -2.2566172 -2.2564369 -2.2564107 -2.2562058 -2.2560619 -2.2549345 -2.2549092 -0.4736995 -0.3825023 0.0282165 0.1593437 0.1675981 0.1931327 0.2165704 0.2287252 0.2645727 0.2914385 0.3239606 0.3336139 0.3618485 0.3635630 0.4277885 0.4749854 0.5315246 0.5322701 0.7735601 0.8176481 0.8240365 0.8756398 0.8995109 0.9518180 1.1239980 1.1359220 1.2051136 1.2491786 1.2517724 1.2859287 1.3700795 1.4326291 1.4562122 1.5093605 1.5300583 1.5425907 1.6179744 1.6641395 1.7289472 1.7606492 1.7871016 1.8380746 1.8528968 1.9353609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2046.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1364.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 496.014 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.689 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.12000 0.13333 291 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5272366 -3.5260254 -3.5209581 -3.5197942 -3.5184831 -3.5171023 -2.2578221 -2.2576458 -2.2566600 -2.2566425 -2.2564207 -2.2564147 -2.2561881 -2.2560953 -2.2549233 -2.2548691 -0.4713845 -0.3864111 0.0336223 0.1540202 0.1689530 0.1909274 0.2164302 0.2321748 0.2656922 0.2955287 0.3240310 0.3345995 0.3621021 0.3635694 0.4287022 0.4583762 0.5242481 0.5422254 0.7697132 0.8297385 0.8316855 0.8778983 0.9014814 0.9488212 1.0843668 1.1319984 1.2172484 1.2469087 1.2752103 1.3068221 1.3526326 1.4247936 1.4382965 1.5153320 1.5452724 1.5660507 1.6140029 1.6347513 1.7453790 1.7456896 1.7915203 1.8473666 1.8608360 1.9293565 1.9992707 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1347.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 394.430 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.537 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.12000 0.20000 292 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5272354 -3.5260230 -3.5209580 -3.5197936 -3.5184829 -3.5171007 -2.2578040 -2.2576330 -2.2566733 -2.2566241 -2.2563860 -2.2563629 -2.2561671 -2.2560823 -2.2549653 -2.2547994 -0.4675869 -0.3925080 0.0420931 0.1471219 0.1696132 0.1882123 0.2162713 0.2367820 0.2670696 0.3016591 0.3241430 0.3365006 0.3625065 0.3636065 0.4303283 0.4409028 0.5127607 0.5485225 0.7708613 0.8404570 0.8463250 0.8825326 0.9026476 0.9451620 1.0459731 1.1264104 1.2246045 1.2358546 1.2887315 1.3334300 1.3420161 1.4337840 1.4352418 1.5191583 1.5378797 1.5693727 1.6045765 1.6427275 1.7417578 1.7423048 1.7937195 1.8438397 1.8688551 1.9199499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 493 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3994.105 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1198.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 499.263 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.12000 0.26667 293 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5272364 -3.5260217 -3.5209578 -3.5197926 -3.5184822 -3.5171004 -2.2577920 -2.2576447 -2.2566778 -2.2565846 -2.2563822 -2.2563611 -2.2561085 -2.2560883 -2.2549539 -2.2547780 -0.4624093 -0.4002603 0.0529291 0.1388336 0.1697326 0.1855859 0.2161366 0.2416388 0.2684178 0.3085452 0.3242772 0.3397096 0.3629554 0.3637242 0.4249945 0.4327879 0.4996531 0.5480434 0.7803626 0.8496114 0.8617714 0.8909563 0.9010033 0.9435827 1.0092479 1.1219001 1.2106292 1.2370527 1.2795781 1.3270285 1.3880303 1.4484709 1.4522671 1.5149910 1.5286295 1.5431791 1.5975559 1.6770937 1.7266314 1.7393952 1.7861427 1.8352709 1.8667538 1.9355588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 524.834 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.024 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.12000 0.33333 294 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5272362 -3.5260217 -3.5209596 -3.5197952 -3.5184826 -3.5170987 -2.2577870 -2.2577063 -2.2566824 -2.2565960 -2.2563756 -2.2562923 -2.2561716 -2.2561279 -2.2549492 -2.2547304 -0.4560261 -0.4090442 0.0653092 0.1292764 0.1695633 0.1834122 0.2160177 0.2460207 0.2695878 0.3145506 0.3243910 0.3443731 0.3632146 0.3639968 0.4119073 0.4362147 0.4865523 0.5422566 0.7980161 0.8594636 0.8717394 0.8955244 0.8998722 0.9499596 0.9739402 1.1215617 1.1770216 1.2384704 1.2798743 1.3310851 1.4265799 1.4558448 1.4764388 1.5017319 1.5165513 1.5453866 1.5963052 1.6706615 1.7197379 1.7469402 1.7737849 1.8180315 1.8735697 1.9724939 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1347.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1516.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 490.050 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.12000 0.40000 295 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5272358 -3.5260219 -3.5209578 -3.5197955 -3.5184824 -3.5170969 -2.2577725 -2.2577225 -2.2566606 -2.2565958 -2.2563359 -2.2562650 -2.2562147 -2.2561503 -2.2548139 -2.2547223 -0.4487887 -0.4181168 0.0783236 0.1186404 0.1693194 0.1818710 0.2159572 0.2493339 0.2704668 0.3186254 0.3244998 0.3495232 0.3633166 0.3643930 0.4025941 0.4405384 0.4749220 0.5348741 0.8209500 0.8702410 0.8778841 0.8869184 0.9020990 0.9405280 0.9667651 1.1254291 1.1441056 1.2226224 1.3027375 1.3386950 1.4244363 1.4560401 1.4917839 1.5075953 1.5169932 1.5785236 1.6022557 1.6379879 1.6890486 1.7413535 1.7890311 1.8131696 1.8904275 1.9782491 1.9811077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4018.459 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1205.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 535.795 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.12000 0.46667 296 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5272368 -3.5260215 -3.5209579 -3.5197956 -3.5184845 -3.5170955 -2.2577675 -2.2577436 -2.2566336 -2.2565989 -2.2563618 -2.2562592 -2.2562247 -2.2561730 -2.2547868 -2.2547282 -0.4419654 -0.4259302 0.0903949 0.1079143 0.1691495 0.1810906 0.2159225 0.2511237 0.2709401 0.3205841 0.3245669 0.3529865 0.3633454 0.3646600 0.3977497 0.4446517 0.4669050 0.5298758 0.8435241 0.8704788 0.8815143 0.8894582 0.9007513 0.9110952 0.9826103 1.1216296 1.1299870 1.2101142 1.3279414 1.3443663 1.3967257 1.4637445 1.4809965 1.5307362 1.5321244 1.6039751 1.6093537 1.6314282 1.6617757 1.6965105 1.8150885 1.8223326 1.9136606 1.9431227 1.9499493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 524.834 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.16000 0.00000 297 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5272438 -3.5256602 -3.5213194 -3.5197934 -3.5184427 -3.5171413 -2.2578337 -2.2575802 -2.2566612 -2.2566340 -2.2564483 -2.2564065 -2.2562153 -2.2560647 -2.2549267 -2.2548955 -0.4689531 -0.3794362 0.0340611 0.1590705 0.1651506 0.1957248 0.2114701 0.2203649 0.2603589 0.2910241 0.3192878 0.3265940 0.3558692 0.3603241 0.4291636 0.4824685 0.5016226 0.5307176 0.7919101 0.7997480 0.8302018 0.8961473 0.9237860 0.9773819 1.1054356 1.1573584 1.1676961 1.2225315 1.2604090 1.2927495 1.3755654 1.4407956 1.4512712 1.5039205 1.5108510 1.5488826 1.6064776 1.6880244 1.7139428 1.7981098 1.8017339 1.8448702 1.8927612 1.9519448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1364.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1534.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 511.514 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.513 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.16000 0.06667 298 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272438 -3.5256606 -3.5213195 -3.5197934 -3.5184423 -3.5171413 -2.2578327 -2.2576069 -2.2566731 -2.2566351 -2.2564448 -2.2564042 -2.2562128 -2.2560661 -2.2549145 -2.2548719 -0.4681962 -0.3807054 0.0357076 0.1565621 0.1662368 0.1944168 0.2133420 0.2202864 0.2608984 0.2923605 0.3193766 0.3267971 0.3559272 0.3603184 0.4294282 0.4713027 0.5086518 0.5311637 0.7844595 0.8082568 0.8335895 0.8967719 0.9238733 0.9761509 1.1021931 1.1276644 1.1892095 1.2295327 1.2659022 1.2956854 1.3711330 1.4212387 1.4571757 1.4958711 1.5336494 1.5561755 1.6045685 1.6739755 1.7281382 1.7821220 1.8015514 1.8516090 1.8940315 1.9560311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2046.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1227.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 528.015 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.513 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.16000 0.13333 299 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272433 -3.5256584 -3.5213198 -3.5197941 -3.5184424 -3.5171403 -2.2578229 -2.2576207 -2.2566626 -2.2566159 -2.2564234 -2.2564046 -2.2561687 -2.2560730 -2.2549125 -2.2548618 -0.4659429 -0.3843909 0.0404958 0.1511773 0.1675530 0.1916582 0.2176804 0.2200955 0.2622101 0.2962480 0.3196556 0.3275174 0.3561061 0.3602893 0.4302430 0.4540214 0.5091601 0.5369577 0.7755688 0.8232898 0.8412111 0.8983911 0.9240723 0.9726842 1.0801422 1.1087481 1.1989336 1.2461318 1.2695894 1.3114135 1.3595072 1.4135843 1.4370473 1.5228288 1.5351469 1.5759414 1.6047945 1.6561918 1.7431706 1.7622501 1.7985660 1.8499116 1.8988384 1.9629857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2033.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1743.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 493.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.16000 0.20000 300 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272433 -3.5256568 -3.5213198 -3.5197935 -3.5184421 -3.5171397 -2.2578113 -2.2576283 -2.2566731 -2.2566034 -2.2564225 -2.2563793 -2.2561417 -2.2560762 -2.2549547 -2.2547848 -0.4622492 -0.3901569 0.0480116 0.1442195 0.1682150 0.1887265 0.2198762 0.2229075 0.2637059 0.3020680 0.3201327 0.3291247 0.3564146 0.3602582 0.4315227 0.4375794 0.5004339 0.5442012 0.7713964 0.8424516 0.8501812 0.9001790 0.9243662 0.9676080 1.0460061 1.1017752 1.2091669 1.2330611 1.2761967 1.3299715 1.3635743 1.4110843 1.4427136 1.5251508 1.5412968 1.5720248 1.6230777 1.6448020 1.7479883 1.7569245 1.7812321 1.8492499 1.9065426 1.9489930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2021.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 646.866 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.537 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.16000 0.26667 301 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272433 -3.5256567 -3.5213197 -3.5197935 -3.5184420 -3.5171384 -2.2578018 -2.2576349 -2.2566764 -2.2565997 -2.2563779 -2.2563483 -2.2561402 -2.2561026 -2.2549473 -2.2547691 -0.4572169 -0.3975167 0.0576513 0.1360448 0.1683458 0.1861313 0.2196887 0.2281145 0.2649887 0.3082098 0.3207643 0.3324194 0.3568247 0.3602166 0.4227493 0.4341719 0.4886206 0.5461846 0.7753222 0.8575909 0.8646184 0.9009043 0.9251429 0.9619911 1.0138719 1.0975720 1.1998885 1.2199855 1.2775240 1.3339405 1.3923961 1.4280309 1.4648499 1.5116847 1.5333328 1.5675156 1.6177008 1.6690217 1.7317843 1.7480793 1.7743702 1.8504699 1.9125634 1.9416550 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1347.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1516.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 490.050 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.16000 0.33333 302 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272428 -3.5256565 -3.5213202 -3.5197943 -3.5184415 -3.5171369 -2.2577886 -2.2576559 -2.2566695 -2.2565955 -2.2563426 -2.2563201 -2.2561471 -2.2561364 -2.2548608 -2.2547417 -0.4510174 -0.4058920 0.0687155 0.1268231 0.1681832 0.1840694 0.2195501 0.2326841 0.2659434 0.3127128 0.3214023 0.3379269 0.3573413 0.3601513 0.4114815 0.4372769 0.4763253 0.5424966 0.7881208 0.8663782 0.8785707 0.9022653 0.9253523 0.9568752 0.9900502 1.0973696 1.1629874 1.2147672 1.2886162 1.3393407 1.4174702 1.4550144 1.4932567 1.5019975 1.5085342 1.5766843 1.6090521 1.6881584 1.6957151 1.7373156 1.7877381 1.8335553 1.9203393 1.9654542 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4067.465 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.024 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.16000 0.40000 303 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272432 -3.5256570 -3.5213195 -3.5197955 -3.5184414 -3.5171363 -2.2577840 -2.2576848 -2.2566630 -2.2566253 -2.2563619 -2.2562759 -2.2562291 -2.2561722 -2.2548040 -2.2547116 -0.4439900 -0.4145873 0.0804492 0.1167245 0.1679351 0.1826484 0.2194648 0.2360857 0.2665664 0.3151346 0.3218747 0.3440422 0.3579556 0.3600935 0.4038337 0.4415789 0.4649670 0.5362761 0.8078575 0.8690741 0.8808496 0.9079292 0.9218307 0.9482700 0.9875339 1.1006574 1.1283480 1.1979780 1.3142990 1.3466073 1.4237637 1.4571429 1.4989848 1.5017389 1.5335814 1.5877791 1.6148689 1.6604788 1.6676576 1.7433710 1.7894828 1.8223587 1.9375133 1.9788622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1227.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 511.514 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.344 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.16000 0.46667 304 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272440 -3.5256571 -3.5213194 -3.5197957 -3.5184437 -3.5171346 -2.2577775 -2.2577576 -2.2566745 -2.2566323 -2.2563685 -2.2562652 -2.2562465 -2.2562071 -2.2547835 -2.2547211 -0.4373399 -0.4221389 0.0916494 0.1064693 0.1677661 0.1819283 0.2194254 0.2379078 0.2668684 0.3161162 0.3221228 0.3478805 0.3585211 0.3600576 0.4000716 0.4471692 0.4555417 0.5317008 0.8310957 0.8538634 0.8897627 0.9014168 0.9255879 0.9379862 0.9989302 1.0985691 1.1100182 1.1849359 1.3411447 1.3510585 1.4109033 1.4424940 1.5036508 1.5224784 1.5616454 1.5822703 1.6311442 1.6420644 1.6552367 1.7110588 1.8032975 1.8245773 1.9595589 1.9604821 1.9886839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 757.576 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.250 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.12000 0.20000 0.00000 305 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271911 -3.5252591 -3.5217176 -3.5198521 -3.5183931 -3.5171889 -2.2577700 -2.2577020 -2.2566794 -2.2566111 -2.2564738 -2.2564069 -2.2561935 -2.2560518 -2.2549164 -2.2549102 -0.4620572 -0.3776092 0.0438059 0.1501802 0.1677438 0.1924094 0.1974264 0.2254365 0.2568764 0.2920867 0.3094147 0.3259255 0.3506150 0.3561761 0.4315645 0.4765300 0.4771151 0.5298145 0.7889918 0.8046487 0.8394185 0.9105853 0.9676166 0.9969496 1.0793060 1.1325812 1.1837624 1.1948184 1.2647557 1.3218805 1.3610191 1.4173332 1.4357839 1.5073611 1.5244958 1.5803895 1.5910951 1.6657079 1.7466666 1.8110428 1.8382107 1.8552735 1.9420202 1.9550388 1.9823865 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.250 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.20000 0.06667 306 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271916 -3.5252600 -3.5217168 -3.5198526 -3.5183914 -3.5171896 -2.2577882 -2.2577146 -2.2566938 -2.2565858 -2.2564903 -2.2563972 -2.2561742 -2.2560783 -2.2549062 -2.2548556 -0.4613287 -0.3787755 0.0451292 0.1484889 0.1678470 0.1914488 0.1993191 0.2253270 0.2574739 0.2931745 0.3095156 0.3261328 0.3506776 0.3561643 0.4317974 0.4600160 0.4911468 0.5297744 0.7819772 0.8127358 0.8418872 0.9102589 0.9673702 0.9955341 1.0726857 1.1255389 1.1847107 1.2048031 1.2709867 1.3136864 1.3610414 1.4121074 1.4527788 1.4809250 1.5411702 1.5830248 1.5990919 1.6698982 1.7453942 1.7964860 1.8252537 1.8601565 1.9437577 1.9684994 1.9932482 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 517.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.20000 0.13333 307 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271918 -3.5252595 -3.5217166 -3.5198520 -3.5183920 -3.5171897 -2.2577798 -2.2576214 -2.2566916 -2.2566140 -2.2564630 -2.2563972 -2.2561850 -2.2561058 -2.2549097 -2.2548516 -0.4591607 -0.3821713 0.0489835 0.1439755 0.1680091 0.1897914 0.2034353 0.2250613 0.2589146 0.2963646 0.3097713 0.3268291 0.3508807 0.3561521 0.4324395 0.4437611 0.4972258 0.5325378 0.7713824 0.8281483 0.8480350 0.9091632 0.9670940 0.9907301 1.0554007 1.1141893 1.1888167 1.2209691 1.2724873 1.3083723 1.3663839 1.4118840 1.4413765 1.4979840 1.5313284 1.6011911 1.6138647 1.6773859 1.7430768 1.7728129 1.7999535 1.8624725 1.9492660 1.9904214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.20000 0.20000 308 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271917 -3.5252586 -3.5217166 -3.5198512 -3.5183917 -3.5171890 -2.2577692 -2.2576204 -2.2567047 -2.2566144 -2.2564685 -2.2563681 -2.2561748 -2.2561009 -2.2549358 -2.2548104 -0.4556095 -0.3875052 0.0550557 0.1375880 0.1680338 0.1880746 0.2084250 0.2247671 0.2605071 0.3012070 0.3102287 0.3282588 0.3512554 0.3561072 0.4287462 0.4343632 0.4927650 0.5389326 0.7637139 0.8466358 0.8563068 0.9071241 0.9675755 0.9809439 1.0365259 1.1029926 1.1994577 1.2112342 1.2725779 1.3185151 1.3717672 1.4131317 1.4497553 1.4996804 1.5407344 1.6053878 1.6312587 1.6741220 1.7462578 1.7529689 1.7829294 1.8614133 1.9560332 1.9745674 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1347.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 808.582 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.537 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.12000 0.20000 0.26667 309 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271914 -3.5252583 -3.5217164 -3.5198516 -3.5183915 -3.5171870 -2.2577613 -2.2576250 -2.2566984 -2.2566053 -2.2563998 -2.2563023 -2.2561670 -2.2561232 -2.2549262 -2.2547582 -0.4507763 -0.3943479 0.0628941 0.1299688 0.1679205 0.1864570 0.2134817 0.2245192 0.2617529 0.3062983 0.3110284 0.3308458 0.3518448 0.3560496 0.4177061 0.4359028 0.4830833 0.5429458 0.7628552 0.8604637 0.8690858 0.9052233 0.9655486 0.9691309 1.0242410 1.0936775 1.1780842 1.2091758 1.2815822 1.3257176 1.3755681 1.4400668 1.4670575 1.4926608 1.5461349 1.6089916 1.6486356 1.6598599 1.7086350 1.7667177 1.7880708 1.8597610 1.9436249 1.9660024 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1347.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1516.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 490.050 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.20000 0.33333 310 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271910 -3.5252588 -3.5217154 -3.5198527 -3.5183903 -3.5171854 -2.2577563 -2.2576697 -2.2566863 -2.2566115 -2.2563798 -2.2562939 -2.2562028 -2.2561321 -2.2547799 -2.2547303 -0.4448297 -0.4021803 0.0719842 0.1214541 0.1677332 0.1850795 0.2179560 0.2243482 0.2625453 0.3093480 0.3127238 0.3346326 0.3527288 0.3559728 0.4102247 0.4381503 0.4722018 0.5417833 0.7708141 0.8654793 0.8777343 0.9096597 0.9503522 0.9712244 1.0200517 1.0884700 1.1429292 1.2012035 1.2973865 1.3322174 1.3924301 1.4468154 1.4975670 1.5080993 1.5251665 1.6201436 1.6424599 1.6716424 1.6770872 1.7490529 1.8098541 1.8475690 1.9369667 1.9789827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1220.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 524.834 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.024 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.20000 0.40000 311 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271913 -3.5252588 -3.5217159 -3.5198523 -3.5183897 -3.5171858 -2.2577444 -2.2576895 -2.2566886 -2.2566140 -2.2563521 -2.2562850 -2.2562254 -2.2561549 -2.2547773 -2.2547330 -0.4380935 -0.4103669 0.0818043 0.1122566 0.1675484 0.1840871 0.2212979 0.2242455 0.2629578 0.3103347 0.3145452 0.3383206 0.3538410 0.3559215 0.4067398 0.4405770 0.4625048 0.5372939 0.7865991 0.8556980 0.8837165 0.9119303 0.9491677 0.9723245 1.0229831 1.0865727 1.1124353 1.1812335 1.3201588 1.3432202 1.4018231 1.4502667 1.4894273 1.5206660 1.5532834 1.6174118 1.6280948 1.6633118 1.6927295 1.7292134 1.8055269 1.8269077 1.9594055 1.9953845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 406.504 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.20000 0.46667 312 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271915 -3.5252599 -3.5217163 -3.5198536 -3.5183918 -3.5171848 -2.2577416 -2.2577218 -2.2566980 -2.2566254 -2.2563392 -2.2563100 -2.2562565 -2.2562260 -2.2547837 -2.2547513 -0.4316925 -0.4175538 0.0917127 0.1027367 0.1674301 0.1835687 0.2230891 0.2241931 0.2631199 0.3106616 0.3154102 0.3403846 0.3546744 0.3558898 0.4060738 0.4424079 0.4563395 0.5334744 0.8060125 0.8370049 0.8924984 0.9034873 0.9594330 0.9703453 1.0316283 1.0759529 1.1017910 1.1648864 1.3354528 1.3557606 1.4080938 1.4331058 1.4964865 1.5214189 1.5844763 1.5969674 1.6377185 1.6645356 1.6886344 1.7212325 1.7903252 1.8156670 1.9773326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1380.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.727 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.24000 0.00000 313 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270801 -3.5248329 -3.5221447 -3.5199669 -3.5183322 -3.5172470 -2.2577096 -2.2576631 -2.2567518 -2.2565687 -2.2564927 -2.2563732 -2.2561830 -2.2560614 -2.2549098 -2.2548621 -0.4539574 -0.3759581 0.0554558 0.1398605 0.1616148 0.1804756 0.1993632 0.2316244 0.2532658 0.2931127 0.3011564 0.3239930 0.3465557 0.3512486 0.4338905 0.4543563 0.4684714 0.5284705 0.7839806 0.8150747 0.8486205 0.9244306 1.0027636 1.0160622 1.0593238 1.1114787 1.1708634 1.2119510 1.2730479 1.3258487 1.3405992 1.3846869 1.4601433 1.4977962 1.5379242 1.5874978 1.5992102 1.6642624 1.7845994 1.8160406 1.8553357 1.8819012 1.9539387 1.9597967 1.9930444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 537.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 190.625 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.24000 0.06667 314 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270808 -3.5248329 -3.5221444 -3.5199673 -3.5183313 -3.5172474 -2.2577132 -2.2576689 -2.2567681 -2.2565822 -2.2564938 -2.2563849 -2.2561670 -2.2560875 -2.2549055 -2.2548191 -0.4532661 -0.3769997 0.0562730 0.1382276 0.1622314 0.1811837 0.1993864 0.2314722 0.2538678 0.2937631 0.3013456 0.3242010 0.3466624 0.3512332 0.4338910 0.4443440 0.4781482 0.5278269 0.7771779 0.8232029 0.8499673 0.9227113 1.0015027 1.0128991 1.0521387 1.1175880 1.1759050 1.2090698 1.2774674 1.3032822 1.3507585 1.4028045 1.4634992 1.4777412 1.5307030 1.6019199 1.6168938 1.6658884 1.7806183 1.8015230 1.8308119 1.8908484 1.9652194 1.9787818 1.9944174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 505.051 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.24000 0.13333 315 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270814 -3.5248341 -3.5221440 -3.5199665 -3.5183305 -3.5172479 -2.2577288 -2.2576809 -2.2567685 -2.2566066 -2.2564949 -2.2563704 -2.2562047 -2.2560822 -2.2549124 -2.2547991 -0.4512108 -0.3800395 0.0586793 0.1339219 0.1636711 0.1828901 0.1996654 0.2311242 0.2553398 0.2956511 0.3018847 0.3248684 0.3470198 0.3511963 0.4293182 0.4360406 0.4880715 0.5279168 0.7650153 0.8395457 0.8537755 0.9183098 0.9975184 1.0014416 1.0435802 1.1245779 1.1863592 1.2070929 1.2628665 1.2988497 1.3664485 1.4167982 1.4580142 1.4756687 1.5173688 1.6320104 1.6409915 1.6733101 1.7640718 1.7777251 1.7970668 1.8961262 1.9792976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 505.051 Mflops Seclr4(Backtransform (CPU)) : 0.010 368.750 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.24000 0.20000 316 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270809 -3.5248328 -3.5221439 -3.5199670 -3.5183318 -3.5172463 -2.2577298 -2.2576454 -2.2567611 -2.2565965 -2.2564870 -2.2563327 -2.2561955 -2.2561231 -2.2549269 -2.2547946 -0.4478476 -0.3848375 0.0625539 0.1279145 0.1653341 0.1846335 0.2007065 0.2307536 0.2569559 0.2984184 0.3027685 0.3261165 0.3476282 0.3511390 0.4187564 0.4365864 0.4890626 0.5322011 0.7542653 0.8557913 0.8608829 0.9130800 0.9793133 0.9968358 1.0417552 1.1223261 1.1902923 1.2006702 1.2589667 1.3062728 1.3698728 1.4213763 1.4567948 1.4874409 1.5318645 1.6395302 1.6541519 1.6896964 1.7353927 1.7593584 1.7919311 1.8915128 1.9708204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.24000 0.26667 317 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270818 -3.5248338 -3.5221440 -3.5199669 -3.5183307 -3.5172466 -2.2577322 -2.2576542 -2.2567835 -2.2566713 -2.2564977 -2.2562923 -2.2562559 -2.2561422 -2.2549353 -2.2547800 -0.4432780 -0.3910330 0.0677199 0.1208584 0.1668518 0.1856472 0.2027550 0.2304592 0.2581802 0.3011602 0.3040579 0.3279805 0.3485474 0.3510720 0.4115562 0.4378583 0.4826993 0.5376891 0.7489090 0.8610770 0.8732754 0.9114350 0.9605348 0.9954061 1.0442538 1.1139321 1.1597681 1.2085839 1.2764234 1.3119519 1.3594048 1.4359961 1.4605128 1.5128694 1.5526758 1.6306080 1.6527827 1.6909159 1.7058315 1.7718168 1.8052620 1.8794648 1.9429770 1.9903526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.24000 0.33333 318 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270804 -3.5248345 -3.5221433 -3.5199664 -3.5183297 -3.5172442 -2.2577067 -2.2576152 -2.2567641 -2.2566862 -2.2563971 -2.2563055 -2.2562273 -2.2561391 -2.2547841 -2.2547327 -0.4376663 -0.3981772 0.0739652 0.1131609 0.1680397 0.1859426 0.2053561 0.2302743 0.2588764 0.3030107 0.3055519 0.3301670 0.3496453 0.3510240 0.4090034 0.4389051 0.4740234 0.5395455 0.7518562 0.8549653 0.8800469 0.9168943 0.9514594 0.9957893 1.0498646 1.1048334 1.1292717 1.1989496 1.2991309 1.3176775 1.3685267 1.4204314 1.5061317 1.5233524 1.5545800 1.6291355 1.6487947 1.6861258 1.6950474 1.7694507 1.8224326 1.8670071 1.9217799 1.9813314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.24000 0.40000 319 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270801 -3.5248345 -3.5221444 -3.5199676 -3.5183297 -3.5172446 -2.2576965 -2.2576573 -2.2567675 -2.2566627 -2.2563881 -2.2563047 -2.2562490 -2.2561616 -2.2547790 -2.2547444 -0.4313184 -0.4057091 0.0810558 0.1050932 0.1688157 0.1859123 0.2076628 0.2301676 0.2591635 0.3041362 0.3065325 0.3319552 0.3505771 0.3509723 0.4108976 0.4385337 0.4666423 0.5375718 0.7631990 0.8369878 0.8871104 0.9156606 0.9592755 0.9960986 1.0582009 1.0967124 1.1069272 1.1759608 1.3121392 1.3373029 1.3791086 1.4257022 1.4954318 1.5266981 1.5791684 1.6206293 1.6680407 1.6822808 1.7070523 1.7405650 1.8184037 1.8350636 1.9469145 1.9898895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1047.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 523.965 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.24000 0.46667 320 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270802 -3.5248351 -3.5221435 -3.5199669 -3.5183306 -3.5172439 -2.2576853 -2.2576455 -2.2567687 -2.2566631 -2.2563636 -2.2563142 -2.2562354 -2.2562169 -2.2547912 -2.2547473 -0.4252620 -0.4124084 0.0887216 0.0969387 0.1691858 0.1858386 0.2089958 0.2301295 0.2592411 0.3047437 0.3068762 0.3329058 0.3509650 0.3510740 0.4145607 0.4364134 0.4629442 0.5350158 0.7783640 0.8175129 0.8940379 0.9094653 0.9724173 0.9930876 1.0677393 1.0838254 1.1031673 1.1555671 1.3186991 1.3479767 1.3946395 1.4380001 1.4768046 1.5035712 1.6169287 1.6363507 1.6571646 1.6951567 1.7083256 1.7279812 1.8010937 1.8040764 1.9859846 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 484.813 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.28000 0.00000 321 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5269140 -3.5243884 -3.5225939 -3.5201365 -3.5182610 -3.5173149 -2.2576646 -2.2576268 -2.2567811 -2.2566705 -2.2565438 -2.2563447 -2.2562161 -2.2560887 -2.2548684 -2.2548004 -0.4448701 -0.3748241 0.0688188 0.1285487 0.1426393 0.1814423 0.2017193 0.2386760 0.2492421 0.2940040 0.2945744 0.3201137 0.3438316 0.3456733 0.4337427 0.4358335 0.4601478 0.5261585 0.7852208 0.8238846 0.8579902 0.9381168 0.9950946 1.0411767 1.0471039 1.1151407 1.1559177 1.2469412 1.2831335 1.3126099 1.3143081 1.3648846 1.4737332 1.5113496 1.5498033 1.5809167 1.5966490 1.7052383 1.8042075 1.8151937 1.8666072 1.9125290 1.9420050 1.9671733 1.9995398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1422.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1600.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 682.795 Mflops Seclr4(Backtransform (CPU)) : 0.020 190.512 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.28000 0.06667 322 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269129 -3.5243879 -3.5225947 -3.5201370 -3.5182630 -3.5173145 -2.2576611 -2.2576321 -2.2567731 -2.2566646 -2.2565463 -2.2563717 -2.2562369 -2.2561090 -2.2549033 -2.2548320 -0.4442272 -0.3757190 0.0687544 0.1267220 0.1447051 0.1817893 0.2015410 0.2384464 0.2498577 0.2931034 0.2959609 0.3202822 0.3439857 0.3456569 0.4268435 0.4367953 0.4674441 0.5252496 0.7769174 0.8335225 0.8584169 0.9347226 0.9943874 1.0173857 1.0660891 1.1186571 1.1628289 1.2378619 1.2729812 1.2943478 1.3427462 1.3802638 1.4606640 1.5060507 1.5342772 1.5979675 1.6217534 1.7043522 1.7853022 1.8135151 1.8471024 1.9227773 1.9433603 1.9881396 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.010 365.806 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.28000 0.13333 323 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269123 -3.5243865 -3.5225932 -3.5201360 -3.5182611 -3.5173130 -2.2576500 -2.2576185 -2.2567616 -2.2566178 -2.2565070 -2.2563064 -2.2561900 -2.2560689 -2.2548870 -2.2547786 -0.4423170 -0.3783386 0.0687551 0.1223603 0.1496214 0.1826704 0.2010801 0.2379813 0.2513255 0.2926455 0.2978647 0.3207986 0.3444712 0.3456181 0.4169351 0.4376584 0.4794421 0.5236751 0.7619388 0.8518215 0.8595307 0.9268689 0.9870034 0.9965141 1.0790698 1.1255349 1.1810912 1.2232378 1.2425113 1.3003591 1.3689581 1.4022020 1.4491313 1.4762907 1.5406161 1.6341463 1.6529735 1.6986081 1.7553154 1.8024799 1.8178704 1.9346165 1.9447397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.28000 0.20000 324 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269134 -3.5243872 -3.5225922 -3.5201368 -3.5182624 -3.5173130 -2.2576756 -2.2576258 -2.2567575 -2.2566173 -2.2565295 -2.2562708 -2.2562591 -2.2561145 -2.2549134 -2.2547683 -0.4391968 -0.3824994 0.0692484 0.1165874 0.1558206 0.1837562 0.2004780 0.2375442 0.2529065 0.2929029 0.2996470 0.3216896 0.3451786 0.3455643 0.4096113 0.4387813 0.4864508 0.5250121 0.7476986 0.8593989 0.8693965 0.9199567 0.9672316 0.9917626 1.0862837 1.1237847 1.1999366 1.2041603 1.2394897 1.3019083 1.3704063 1.4186764 1.4453135 1.4782063 1.5602720 1.6542346 1.6707732 1.6850148 1.7408626 1.7922086 1.8052293 1.9266188 1.9426710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.28000 0.26667 325 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269119 -3.5243880 -3.5225923 -3.5201367 -3.5182614 -3.5173121 -2.2576654 -2.2575954 -2.2567587 -2.2566265 -2.2564745 -2.2562857 -2.2562456 -2.2561240 -2.2548324 -2.2547400 -0.4349675 -0.3879141 0.0706503 0.1099735 0.1621612 0.1848633 0.1998676 0.2372621 0.2540958 0.2937928 0.3008882 0.3228914 0.3454776 0.3460268 0.4066869 0.4399689 0.4849659 0.5306136 0.7377706 0.8538383 0.8784381 0.9205993 0.9559769 0.9892646 1.0910989 1.1098330 1.1801062 1.2159171 1.2600050 1.3028663 1.3527202 1.4124930 1.4679181 1.5129241 1.5828063 1.6324799 1.6441465 1.7164293 1.7404810 1.7834897 1.8183356 1.9066201 1.9332408 1.9967307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 698.619 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.28000 0.33333 326 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269129 -3.5243885 -3.5225923 -3.5201366 -3.5182615 -3.5173119 -2.2576727 -2.2575975 -2.2567732 -2.2566491 -2.2565015 -2.2563098 -2.2562456 -2.2561433 -2.2547671 -2.2547547 -0.4297893 -0.3942174 0.0731971 0.1029626 0.1675885 0.1860469 0.1992583 0.2371258 0.2547416 0.2951121 0.3012543 0.3241356 0.3454329 0.3466812 0.4087503 0.4404829 0.4790882 0.5354886 0.7353367 0.8374369 0.8835047 0.9228567 0.9579638 0.9898977 1.0886088 1.1003871 1.1650587 1.2069498 1.2905798 1.3021489 1.3546169 1.3965612 1.5061674 1.5294019 1.5874036 1.6250311 1.6322702 1.7321743 1.7432253 1.7793156 1.8238427 1.8944779 1.9172316 1.9739115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1257.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 523.965 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.28000 0.40000 327 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269123 -3.5243891 -3.5225922 -3.5201370 -3.5182605 -3.5173120 -2.2576783 -2.2575967 -2.2567547 -2.2566699 -2.2564207 -2.2563312 -2.2562271 -2.2561529 -2.2547575 -2.2547267 -0.4239463 -0.4009335 0.0768795 0.0960597 0.1712936 0.1874095 0.1986101 0.2370844 0.2549840 0.2966290 0.3007834 0.3251051 0.3454144 0.3470404 0.4150543 0.4388378 0.4734069 0.5367602 0.7416028 0.8153421 0.8891767 0.9208465 0.9661818 0.9912535 1.0838490 1.1037094 1.1501127 1.1867476 1.2990590 1.3205124 1.3634101 1.4071263 1.4921883 1.5225942 1.6016216 1.6473090 1.6567168 1.7192544 1.7516058 1.7594165 1.8099161 1.8726328 1.9312625 1.9854584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.020 185.853 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.28000 0.46667 328 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269124 -3.5243902 -3.5225921 -3.5201367 -3.5182612 -3.5173109 -2.2576790 -2.2576141 -2.2567702 -2.2566850 -2.2563930 -2.2563279 -2.2562497 -2.2561942 -2.2547794 -2.2547222 -0.4183546 -0.4070013 0.0810799 0.0901765 0.1730380 0.1885265 0.1980822 0.2370806 0.2550289 0.2981212 0.2997384 0.3256189 0.3454172 0.3471641 0.4231534 0.4340037 0.4704454 0.5360599 0.7525666 0.7960575 0.8937075 0.9180171 0.9758263 0.9858479 1.0921960 1.1097337 1.1297669 1.1732737 1.3014594 1.3262925 1.3814223 1.4383299 1.4638065 1.4863321 1.6503567 1.6719047 1.6877061 1.7008695 1.7151446 1.7455181 1.8101643 1.8412991 1.9683040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1287.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 505.050 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.32000 0.00000 329 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5266914 -3.5239300 -3.5230575 -3.5203592 -3.5181845 -3.5173895 -2.2576166 -2.2575962 -2.2567813 -2.2566913 -2.2565692 -2.2563443 -2.2562623 -2.2561406 -2.2548399 -2.2547741 -0.4350680 -0.3745774 0.0836123 0.1169258 0.1233639 0.1836090 0.2045895 0.2447479 0.2463872 0.2894458 0.2946892 0.3149690 0.3397216 0.3416245 0.4210804 0.4269023 0.4582746 0.5226053 0.7921549 0.8316147 0.8674421 0.9491044 0.9819890 1.0197669 1.0463335 1.1477017 1.1566580 1.2784367 1.2813185 1.2867566 1.3086240 1.3708161 1.4479721 1.5391730 1.5671911 1.5777949 1.6144817 1.7467071 1.7915937 1.8153325 1.8870163 1.9032070 1.9585090 1.9709246 1.9913631 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.003 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.32000 0.06667 330 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5266906 -3.5239293 -3.5230580 -3.5203578 -3.5181852 -3.5173882 -2.2575950 -2.2575903 -2.2567720 -2.2566436 -2.2565461 -2.2563427 -2.2562621 -2.2560806 -2.2548714 -2.2547714 -0.4344866 -0.3753068 0.0816168 0.1147444 0.1275593 0.1839140 0.2043796 0.2443435 0.2471044 0.2890211 0.2953305 0.3150727 0.3397063 0.3417886 0.4142420 0.4323176 0.4624463 0.5217526 0.7816599 0.8426046 0.8674767 0.9438522 0.9789100 1.0059437 1.0625910 1.1534330 1.1583848 1.2505436 1.2618450 1.3100802 1.3358832 1.3752414 1.4365577 1.5212569 1.5737254 1.5817411 1.6414406 1.7335242 1.7845146 1.8186274 1.8669649 1.9106889 1.9589329 1.9815397 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 544.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.003 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.32000 0.13333 331 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5266901 -3.5239288 -3.5230569 -3.5203585 -3.5181859 -3.5173881 -2.2576032 -2.2575809 -2.2567559 -2.2566387 -2.2565629 -2.2563053 -2.2562681 -2.2561103 -2.2548785 -2.2547792 -0.4327613 -0.3774509 0.0773054 0.1104835 0.1362817 0.1846611 0.2037736 0.2438872 0.2483541 0.2883470 0.2966031 0.3153895 0.3396556 0.3421524 0.4069495 0.4367456 0.4728915 0.5197609 0.7633755 0.8574767 0.8701657 0.9335950 0.9662806 0.9936637 1.0842140 1.1479060 1.1800314 1.2265488 1.2424709 1.3208120 1.3763149 1.3834975 1.4252566 1.4805786 1.5949118 1.6079905 1.6722051 1.7021815 1.7824743 1.8092724 1.8444468 1.9136837 1.9678048 1.9848484 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 702.811 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 544.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.32000 0.20000 332 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5266895 -3.5239295 -3.5230564 -3.5203587 -3.5181860 -3.5173873 -2.2575985 -2.2575807 -2.2567540 -2.2566559 -2.2565407 -2.2563101 -2.2562629 -2.2561292 -2.2548919 -2.2547716 -0.4299499 -0.3808795 0.0730629 0.1048859 0.1466427 0.1854933 0.2028157 0.2437338 0.2494875 0.2880355 0.2976356 0.3159443 0.3395911 0.3425860 0.4033393 0.4394600 0.4836593 0.5188596 0.7455732 0.8545367 0.8801775 0.9296427 0.9528501 0.9868241 1.0946567 1.1387295 1.2054788 1.2200516 1.2329824 1.3188136 1.3655378 1.4142753 1.4403420 1.4592004 1.6121354 1.6456927 1.6566247 1.6894127 1.7859812 1.8068170 1.8305950 1.9079479 1.9647606 1.9844827 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.003 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.32000 0.26667 333 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5266892 -3.5239287 -3.5230556 -3.5203584 -3.5181848 -3.5173866 -2.2575932 -2.2575553 -2.2567503 -2.2566528 -2.2564848 -2.2562884 -2.2562340 -2.2561320 -2.2548122 -2.2547151 -0.4261525 -0.3853861 0.0701299 0.0984420 0.1570935 0.1861714 0.2014727 0.2438561 0.2502260 0.2883156 0.2979514 0.3166960 0.3395454 0.3428849 0.4044272 0.4414227 0.4878697 0.5228241 0.7312707 0.8391538 0.8839775 0.9298540 0.9563960 0.9807685 1.0843639 1.1405039 1.2054089 1.2342869 1.2434151 1.3133647 1.3456879 1.4001229 1.4703183 1.4952087 1.6038696 1.6447580 1.6513928 1.7079076 1.7898840 1.8077965 1.8322249 1.8989684 1.9531653 1.9791399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.863 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.32000 0.33333 334 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5266900 -3.5239291 -3.5230553 -3.5203584 -3.5181848 -3.5173865 -2.2576154 -2.2575267 -2.2567164 -2.2566603 -2.2564792 -2.2563241 -2.2562246 -2.2561356 -2.2547319 -2.2547225 -0.4215239 -0.3906937 0.0689411 0.0918199 0.1665520 0.1867443 0.1995757 0.2441699 0.2504957 0.2891542 0.2974152 0.3174683 0.3395126 0.3429641 0.4100164 0.4424315 0.4853417 0.5298429 0.7234368 0.8166392 0.8862162 0.9269899 0.9672858 0.9802500 1.0721133 1.1459835 1.1944677 1.2335065 1.2716712 1.3043419 1.3425657 1.3876836 1.4889471 1.5342981 1.5908404 1.6149425 1.6750981 1.7450838 1.7785126 1.8064196 1.8277943 1.9061825 1.9398467 1.9656280 1.9778019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 505.051 Mflops Seclr4(Backtransform (CPU)) : 0.020 190.625 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.32000 0.40000 335 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5266899 -3.5239300 -3.5230561 -3.5203590 -3.5181830 -3.5173868 -2.2576450 -2.2575485 -2.2567401 -2.2566694 -2.2564420 -2.2563543 -2.2562236 -2.2561519 -2.2547262 -2.2546962 -0.4163245 -0.3964240 0.0694301 0.0857818 0.1740169 0.1876898 0.1969356 0.2445345 0.2504383 0.2903677 0.2962814 0.3180733 0.3394914 0.3429112 0.4187168 0.4413832 0.4811387 0.5346276 0.7241225 0.7928117 0.8892831 0.9259858 0.9646362 0.9859565 1.0773949 1.1477230 1.1749369 1.2282672 1.2942558 1.2976850 1.3450002 1.4061784 1.4685261 1.5317487 1.6151501 1.6268960 1.7012077 1.7503486 1.7589931 1.7891055 1.8331008 1.9134158 1.9228860 1.9644079 1.9756934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.010 382.777 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.32000 0.46667 336 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5266903 -3.5239302 -3.5230562 -3.5203582 -3.5181848 -3.5173858 -2.2576467 -2.2575587 -2.2567360 -2.2566890 -2.2564357 -2.2563514 -2.2562457 -2.2561805 -2.2547545 -2.2546946 -0.4113434 -0.4016956 0.0707979 0.0815427 0.1781339 0.1899189 0.1935612 0.2447851 0.2503018 0.2915406 0.2950781 0.3184062 0.3394984 0.3428543 0.4281351 0.4370243 0.4784807 0.5362588 0.7306832 0.7742699 0.8918095 0.9260030 0.9619993 0.9846111 1.1009940 1.1335808 1.1606768 1.2263882 1.2922394 1.3031906 1.3588736 1.4326920 1.4503328 1.4924618 1.6594704 1.6666278 1.7126469 1.7198875 1.7464828 1.7598364 1.8524904 1.8909165 1.9431281 1.9736081 1.9844529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1287.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 505.050 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.36000 0.00000 337 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5264177 -3.5235286 -3.5234648 -3.5206297 -3.5181034 -3.5174697 -2.2575680 -2.2575384 -2.2566574 -2.2566476 -2.2566031 -2.2563193 -2.2563154 -2.2561442 -2.2547933 -2.2547925 -0.4248813 -0.3755804 0.0990647 0.1062172 0.1069442 0.1838869 0.2079707 0.2399071 0.2544987 0.2857192 0.2951563 0.3095506 0.3338137 0.3388267 0.4098909 0.4158003 0.4624990 0.5176485 0.8036990 0.8386599 0.8766477 0.9532376 0.9674126 0.9965653 1.0464662 1.1437187 1.1926627 1.2457851 1.2951083 1.2958544 1.3227875 1.4053317 1.4213166 1.5120962 1.5938199 1.6112257 1.6509774 1.7461217 1.7684944 1.8343976 1.8542317 1.9175333 1.9549812 1.9723497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1054.217 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 511.135 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.36000 0.06667 338 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5264181 -3.5235278 -3.5234648 -3.5206284 -3.5181022 -3.5174695 -2.2575623 -2.2575414 -2.2567120 -2.2566336 -2.2565797 -2.2563601 -2.2562651 -2.2560925 -2.2548496 -2.2547405 -0.4243773 -0.3761307 0.0908335 0.1034377 0.1175948 0.1843315 0.2077798 0.2400910 0.2545302 0.2854958 0.2954044 0.3095732 0.3338001 0.3388845 0.4046136 0.4225673 0.4648285 0.5170646 0.7906080 0.8498440 0.8770858 0.9445730 0.9641920 0.9971859 1.0514423 1.1533146 1.1819367 1.2430568 1.2762037 1.3132033 1.3465446 1.4035112 1.4112744 1.5157513 1.5671707 1.6372210 1.6660483 1.7180186 1.7855159 1.8323715 1.8481776 1.9108609 1.9580213 1.9787099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1054.217 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 648.749 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.36000 0.13333 339 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5264172 -3.5235272 -3.5234643 -3.5206289 -3.5181030 -3.5174693 -2.2575518 -2.2575167 -2.2567267 -2.2566684 -2.2565755 -2.2563520 -2.2562480 -2.2561313 -2.2548441 -2.2547467 -0.4228843 -0.3777558 0.0807139 0.0993515 0.1309283 0.1854360 0.2072068 0.2405976 0.2545634 0.2850356 0.2958591 0.3096699 0.3337600 0.3389418 0.4004117 0.4307263 0.4718716 0.5155430 0.7690541 0.8560230 0.8834286 0.9345190 0.9545581 0.9923411 1.0665856 1.1495867 1.1884506 1.2400302 1.2570962 1.3376995 1.3814431 1.3928647 1.4068437 1.4890821 1.5827896 1.6528871 1.6716689 1.7046694 1.7980870 1.8167172 1.8417323 1.9097929 1.9547569 1.9856383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1388.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1785.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 490.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.36000 0.20000 340 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5264160 -3.5235267 -3.5234646 -3.5206291 -3.5181029 -3.5174684 -2.2575462 -2.2575147 -2.2567120 -2.2566649 -2.2565427 -2.2563423 -2.2562244 -2.2561398 -2.2548548 -2.2547419 -0.4204597 -0.3803767 0.0723762 0.0935348 0.1442122 0.1866984 0.2062552 0.2413813 0.2545058 0.2847074 0.2960147 0.3099019 0.3336966 0.3388885 0.4004237 0.4368175 0.4822201 0.5141164 0.7479517 0.8430820 0.8895767 0.9419375 0.9432792 0.9848120 1.0749164 1.1393784 1.2171424 1.2300599 1.2553902 1.3390417 1.3755259 1.4158325 1.4229913 1.4642856 1.6188145 1.6270510 1.6815697 1.7059205 1.8004743 1.8129397 1.8456726 1.9040412 1.9429530 1.9836686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1807.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.36000 0.26667 341 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5264162 -3.5235276 -3.5234645 -3.5206292 -3.5181023 -3.5174688 -2.2575701 -2.2575193 -2.2567169 -2.2566793 -2.2565171 -2.2563630 -2.2562317 -2.2561492 -2.2547961 -2.2547332 -0.4172024 -0.3838649 0.0662529 0.0868703 0.1566630 0.1877122 0.2048205 0.2423291 0.2542685 0.2847462 0.2955426 0.3102742 0.3336371 0.3386927 0.4048474 0.4409665 0.4905163 0.5159701 0.7297502 0.8205886 0.8891775 0.9327315 0.9653670 0.9766191 1.0651793 1.1521541 1.2181119 1.2383391 1.2662556 1.3314099 1.3580567 1.4023991 1.4496873 1.4965754 1.5872157 1.6539197 1.6867035 1.7097848 1.7870307 1.8311148 1.8589519 1.8928396 1.9297726 1.9747129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 479.053 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.36000 0.33333 342 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5264162 -3.5235275 -3.5234652 -3.5206282 -3.5181020 -3.5174677 -2.2575661 -2.2575083 -2.2567237 -2.2566843 -2.2564947 -2.2563708 -2.2562252 -2.2561575 -2.2547269 -2.2547125 -0.4132588 -0.3880335 0.0624394 0.0802713 0.1677174 0.1883304 0.2027312 0.2433180 0.2538628 0.2852381 0.2944540 0.3107171 0.3336096 0.3384409 0.4128015 0.4435278 0.4916607 0.5235052 0.7169673 0.7951239 0.8879819 0.9278327 0.9676831 0.9838805 1.0612319 1.1683602 1.2052676 1.2522909 1.2733303 1.3303848 1.3414916 1.3932872 1.4616333 1.5340527 1.5861861 1.6222545 1.7197658 1.7402285 1.7638701 1.8322567 1.8692224 1.9002782 1.9176918 1.9567138 1.9872696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1364.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1753.764 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 818.423 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.689 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.12000 0.36000 0.40000 343 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5264158 -3.5235274 -3.5234645 -3.5206282 -3.5181005 -3.5174671 -2.2575956 -2.2574727 -2.2567106 -2.2566786 -2.2564501 -2.2563765 -2.2561834 -2.2561575 -2.2546959 -2.2546637 -0.4088612 -0.3926095 0.0607509 0.0746400 0.1768801 0.1886067 0.1998955 0.2441874 0.2533972 0.2860660 0.2930766 0.3110914 0.3336002 0.3382343 0.4223859 0.4441535 0.4892101 0.5312477 0.7120530 0.7709656 0.8880222 0.9259068 0.9592729 0.9876790 1.0796105 1.1730354 1.1871690 1.2679300 1.2750161 1.3241833 1.3325343 1.4137648 1.4435645 1.5416571 1.6042258 1.6297177 1.7298159 1.7482950 1.7684758 1.8171853 1.8824829 1.8991341 1.9217708 1.9356344 1.9648152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 523.965 Mflops Seclr4(Backtransform (CPU)) : 0.020 194.526 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.36000 0.46667 344 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5264169 -3.5235278 -3.5234647 -3.5206291 -3.5181026 -3.5174669 -2.2576034 -2.2575021 -2.2567253 -2.2566789 -2.2564669 -2.2563994 -2.2562252 -2.2562055 -2.2547336 -2.2546747 -0.4046601 -0.3969103 0.0605142 0.0711050 0.1831374 0.1885984 0.1969759 0.2447066 0.2530695 0.2868423 0.2919466 0.3113021 0.3335900 0.3381212 0.4304814 0.4425389 0.4871270 0.5352547 0.7140387 0.7535400 0.8888936 0.9249496 0.9540859 0.9854623 1.1117944 1.1471519 1.1845260 1.2680751 1.2923158 1.3095912 1.3378639 1.4113034 1.4603767 1.5055913 1.6321453 1.6690064 1.7051283 1.7441549 1.7812021 1.8006562 1.8998067 1.9019563 1.9303133 1.9340913 1.9451092 1.9883866 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 487.261 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.40000 0.00000 345 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5260981 -3.5239966 -3.5230007 -3.5209429 -3.5180144 -3.5175554 -2.2575014 -2.2574896 -2.2566362 -2.2566287 -2.2565752 -2.2563633 -2.2561991 -2.2561598 -2.2548008 -2.2547690 -0.4146969 -0.3781342 0.0944400 0.0954966 0.1165287 0.1808549 0.2118275 0.2349476 0.2626670 0.2833807 0.2954682 0.3045617 0.3285725 0.3348250 0.4019396 0.4056045 0.4694185 0.5112989 0.8184568 0.8451759 0.8849820 0.9502031 0.9504122 0.9761918 1.0583354 1.1423971 1.1965799 1.2112758 1.3064926 1.3344611 1.3470127 1.3959755 1.4431966 1.4974467 1.6124448 1.6341487 1.7065392 1.7095529 1.7426559 1.7987409 1.8699621 1.9010346 1.9510890 1.9950170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.40000 0.06667 346 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5260979 -3.5239978 -3.5230017 -3.5209438 -3.5180142 -3.5175558 -2.2575040 -2.2574958 -2.2566578 -2.2566525 -2.2565814 -2.2563797 -2.2562353 -2.2561325 -2.2547832 -2.2547075 -0.4142888 -0.3784987 0.0883085 0.0938571 0.1234308 0.1816119 0.2116585 0.2350622 0.2626339 0.2832644 0.2954712 0.3044907 0.3285389 0.3347365 0.3983665 0.4121438 0.4709826 0.5110709 0.8026617 0.8539884 0.8869554 0.9345817 0.9567513 0.9855099 1.0523273 1.1481221 1.1760944 1.2375297 1.2905226 1.3411943 1.3662800 1.3845751 1.4478053 1.5030611 1.5765924 1.6712161 1.6849223 1.7154727 1.7448083 1.8095364 1.8613255 1.8996689 1.9563920 1.9871008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.40000 0.13333 347 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5260968 -3.5239987 -3.5230010 -3.5209442 -3.5180153 -3.5175548 -2.2575202 -2.2574882 -2.2566589 -2.2566555 -2.2565767 -2.2563915 -2.2562150 -2.2561324 -2.2548155 -2.2547248 -0.4130827 -0.3795804 0.0781525 0.0893407 0.1358716 0.1835308 0.2111872 0.2354068 0.2625430 0.2830147 0.2953522 0.3043311 0.3284786 0.3345029 0.3973391 0.4215114 0.4758427 0.5104727 0.7783040 0.8484331 0.8957845 0.9293885 0.9543631 0.9918462 1.0518988 1.1274329 1.1965730 1.2492156 1.2811154 1.3526727 1.3661328 1.4065312 1.4448789 1.4982188 1.5644339 1.6429794 1.7084513 1.7290037 1.7472375 1.8118124 1.8558579 1.8972922 1.9697836 1.9746387 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 523.965 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.40000 0.20000 348 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5260967 -3.5239993 -3.5230011 -3.5209443 -3.5180155 -3.5175543 -2.2575240 -2.2574892 -2.2566703 -2.2566613 -2.2565561 -2.2563969 -2.2562226 -2.2561388 -2.2547582 -2.2547041 -0.4111351 -0.3813472 0.0687987 0.0829807 0.1488242 0.1858537 0.2103570 0.2359475 0.2623587 0.2828127 0.2948927 0.3041944 0.3284115 0.3341405 0.4005393 0.4304618 0.4839576 0.5098729 0.7543796 0.8272041 0.8977897 0.9343046 0.9594830 0.9853777 1.0571749 1.1163868 1.2241154 1.2392810 1.2870250 1.3463764 1.3874926 1.4294043 1.4358487 1.4789600 1.5956230 1.6045971 1.7232532 1.7339853 1.7464441 1.8151436 1.8543042 1.8993919 1.9596363 1.9843982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 508.087 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.251 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.40000 0.26667 349 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5260958 -3.5239988 -3.5230017 -3.5209435 -3.5180144 -3.5175554 -2.2575166 -2.2574798 -2.2566761 -2.2566501 -2.2565267 -2.2564055 -2.2562212 -2.2561530 -2.2547621 -2.2546985 -0.4085402 -0.3837378 0.0613261 0.0759307 0.1609619 0.1879107 0.2090738 0.2366372 0.2620857 0.2828282 0.2939599 0.3041701 0.3283561 0.3337442 0.4075100 0.4376231 0.4931211 0.5109717 0.7328829 0.8010141 0.8942909 0.9292978 0.9753425 0.9809307 1.0519025 1.1343926 1.2202739 1.2436077 1.2971823 1.3446609 1.4039339 1.4149065 1.4270140 1.5055572 1.5739913 1.6428641 1.6912868 1.7391854 1.7590705 1.8207737 1.8514787 1.9097060 1.9496679 1.9771200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.40000 0.33333 350 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5260957 -3.5239991 -3.5230011 -3.5209434 -3.5180141 -3.5175540 -2.2575261 -2.2574590 -2.2566982 -2.2566483 -2.2564824 -2.2564084 -2.2562078 -2.2561678 -2.2547070 -2.2546613 -0.4054320 -0.3866544 0.0560877 0.0692259 0.1716402 0.1893504 0.2071847 0.2373811 0.2617558 0.2831122 0.2926679 0.3042707 0.3283136 0.3334312 0.4169019 0.4426083 0.4974157 0.5177133 0.7158804 0.7745468 0.8897293 0.9231991 0.9678594 0.9906691 1.0610570 1.1605107 1.2099200 1.2395246 1.3030707 1.3488196 1.3881425 1.4093481 1.4354333 1.5255333 1.5925613 1.6340359 1.7057498 1.7272816 1.7773262 1.8066725 1.8603748 1.9263722 1.9315539 1.9678076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1355.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1743.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 493.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.174 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.40000 0.40000 351 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5260950 -3.5239990 -3.5230005 -3.5209435 -3.5180132 -3.5175532 -2.2575207 -2.2574322 -2.2566903 -2.2566295 -2.2564708 -2.2564116 -2.2561870 -2.2561663 -2.2546707 -2.2546274 -0.4020096 -0.3899291 0.0530881 0.0637890 0.1804046 0.1900362 0.2047072 0.2380353 0.2614627 0.2836040 0.2913375 0.3044043 0.3282903 0.3332231 0.4265478 0.4453319 0.4972022 0.5269996 0.7058698 0.7509615 0.8867705 0.9171843 0.9622288 0.9885751 1.0901200 1.1774143 1.1927835 1.2454016 1.2924680 1.3475389 1.3753977 1.4199342 1.4371135 1.5424980 1.5947281 1.6416674 1.7036512 1.7467172 1.7873107 1.7989858 1.8718238 1.9029114 1.9389670 1.9486158 1.9920063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1372.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1764.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 484.337 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.40000 0.46667 352 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5260956 -3.5239986 -3.5230012 -3.5209444 -3.5180150 -3.5175529 -2.2575080 -2.2574568 -2.2566815 -2.2566083 -2.2564752 -2.2564201 -2.2562072 -2.2561928 -2.2546949 -2.2546288 -0.3987695 -0.3930899 0.0519376 0.0605830 0.1866386 0.1895826 0.2024178 0.2384177 0.2612844 0.2840362 0.2904146 0.3044906 0.3282707 0.3331268 0.4333455 0.4459260 0.4963801 0.5327326 0.7034341 0.7349679 0.8860105 0.9124503 0.9599365 0.9854835 1.1257204 1.1605855 1.1873251 1.2549814 1.2961064 1.3248913 1.3757280 1.4092800 1.4749682 1.5197549 1.6059947 1.6494048 1.7128784 1.7517507 1.7887979 1.8015058 1.8823672 1.8894532 1.9303030 1.9579855 1.9671847 1.9919651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.020 184.375 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.44000 0.00000 353 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5257362 -3.5244610 -3.5225467 -3.5212977 -3.5179222 -3.5176458 -2.2574856 -2.2574828 -2.2566297 -2.2566249 -2.2565526 -2.2564772 -2.2561761 -2.2561479 -2.2547470 -2.2547260 -0.4049429 -0.3824186 0.0863422 0.0879762 0.1330563 0.1737613 0.2160506 0.2300443 0.2702834 0.2819858 0.2957174 0.3004498 0.3247917 0.3299056 0.3968731 0.3985316 0.4776193 0.5037344 0.8343802 0.8506456 0.8918395 0.9303114 0.9460551 0.9617010 1.0790887 1.1414686 1.1811692 1.1854791 1.3181648 1.3597961 1.3735777 1.4066373 1.4355404 1.5293556 1.6256666 1.6494148 1.6593446 1.7152254 1.7626227 1.7701616 1.8231910 1.9348435 1.9521743 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.751 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.44000 0.06667 354 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5257356 -3.5244605 -3.5225462 -3.5212986 -3.5179235 -3.5176451 -2.2574735 -2.2574558 -2.2566282 -2.2566259 -2.2565684 -2.2564334 -2.2561841 -2.2561420 -2.2547566 -2.2547434 -0.4046509 -0.3825978 0.0826344 0.0861345 0.1371398 0.1750088 0.2159289 0.2300741 0.2702387 0.2819494 0.2955752 0.3002846 0.3247734 0.3297779 0.3953829 0.4037607 0.4787691 0.5038823 0.8166399 0.8525414 0.8969636 0.9242354 0.9523970 0.9706708 1.0657369 1.1313602 1.1756748 1.2197249 1.3025845 1.3572966 1.3825043 1.4097014 1.4514263 1.5274665 1.5898183 1.6429655 1.6842487 1.7087268 1.7624883 1.7902445 1.8200083 1.9405926 1.9461261 1.9907708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1764.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 499.014 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.44000 0.13333 355 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5257350 -3.5244615 -3.5225454 -3.5212979 -3.5179239 -3.5176448 -2.2574662 -2.2574354 -2.2566344 -2.2566200 -2.2565640 -2.2564071 -2.2561880 -2.2561429 -2.2547797 -2.2546960 -0.4037928 -0.3831373 0.0745290 0.0810601 0.1464876 0.1782051 0.2155614 0.2301731 0.2701101 0.2818496 0.2951302 0.2998487 0.3247137 0.3294756 0.3973334 0.4124215 0.4823095 0.5043454 0.7904238 0.8355980 0.9063084 0.9254018 0.9584660 0.9870903 1.0491938 1.1023649 1.2061898 1.2467323 1.2874828 1.3410024 1.4014395 1.4300359 1.4716059 1.5209572 1.5579283 1.6128725 1.6868649 1.7328385 1.7599445 1.8101607 1.8225103 1.9361420 1.9552317 1.9730164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 537.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.500 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.44000 0.20000 356 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5257348 -3.5244631 -3.5225460 -3.5212983 -3.5179245 -3.5176443 -2.2574771 -2.2574461 -2.2566558 -2.2566395 -2.2565514 -2.2564304 -2.2562235 -2.2561523 -2.2547199 -2.2546857 -0.4024210 -0.3840402 0.0656737 0.0741294 0.1573497 0.1821910 0.2149032 0.2303360 0.2698922 0.2817639 0.2943568 0.2993179 0.3246144 0.3290994 0.4031693 0.4223182 0.4883630 0.5052270 0.7643337 0.8097287 0.9055765 0.9277965 0.9746362 0.9880830 1.0465620 1.0899986 1.2281565 1.2476743 1.2924430 1.3478559 1.4066117 1.4493754 1.4723647 1.5060846 1.5749247 1.5834320 1.6825747 1.7346492 1.7578737 1.8138341 1.8371907 1.9344588 1.9612554 1.9794012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 537.634 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.44000 0.26667 357 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5257344 -3.5244627 -3.5225462 -3.5212983 -3.5179241 -3.5176453 -2.2574808 -2.2574448 -2.2566484 -2.2566100 -2.2565060 -2.2564246 -2.2562175 -2.2561718 -2.2547257 -2.2547116 -0.4006194 -0.3853020 0.0578498 0.0667321 0.1678267 0.1859444 0.2138790 0.2305824 0.2696266 0.2817882 0.2932783 0.2988661 0.3245330 0.3287557 0.4119535 0.4317279 0.4962789 0.5072254 0.7401770 0.7822288 0.9000315 0.9227155 0.9798041 0.9904497 1.0495895 1.1091127 1.2213414 1.2424965 1.3102110 1.3755987 1.4019999 1.4280990 1.4673822 1.5174569 1.5722570 1.6220582 1.6780137 1.7001001 1.7649212 1.7969315 1.8573130 1.9435292 1.9677793 1.9911604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.44000 0.33333 358 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5257339 -3.5244627 -3.5225471 -3.5212984 -3.5179231 -3.5176435 -2.2574769 -2.2574546 -2.2566474 -2.2566192 -2.2564999 -2.2564410 -2.2561985 -2.2561691 -2.2546499 -2.2546493 -0.3985043 -0.3869013 0.0518573 0.0599815 0.1769954 0.1888563 0.2124119 0.2309043 0.2693538 0.2819237 0.2920678 0.2985888 0.3244734 0.3285093 0.4220683 0.4392405 0.5022856 0.5131976 0.7197392 0.7560105 0.8927711 0.9146547 0.9729131 0.9911550 1.0726136 1.1396832 1.2111348 1.2297715 1.3171431 1.3820863 1.4020909 1.4219911 1.4629827 1.5204546 1.6054441 1.6414169 1.6794933 1.6846673 1.7597723 1.7730383 1.8785235 1.9570045 1.9591546 1.9933233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1364.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1364.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 496.014 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.44000 0.40000 359 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5257338 -3.5244627 -3.5225471 -3.5212986 -3.5179222 -3.5176436 -2.2574727 -2.2574511 -2.2566516 -2.2566226 -2.2564906 -2.2564471 -2.2561894 -2.2561716 -2.2546440 -2.2546055 -0.3962302 -0.3887723 0.0480097 0.0547513 0.1842561 0.1906432 0.2106131 0.2312348 0.2691265 0.2821483 0.2909892 0.2984401 0.3244350 0.3283605 0.4312655 0.4441377 0.5047027 0.5222919 0.7054413 0.7337024 0.8870762 0.9059765 0.9694606 0.9870401 1.1066327 1.1655916 1.1988017 1.2261287 1.2986634 1.3504433 1.4212132 1.4484587 1.4598290 1.5335247 1.5967942 1.6388462 1.6860917 1.7287038 1.7466840 1.7613429 1.8980224 1.9201562 1.9583575 1.9831566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1220.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 524.834 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.44000 0.46667 360 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5257327 -3.5244623 -3.5225460 -3.5212994 -3.5179240 -3.5176443 -2.2574337 -2.2574110 -2.2566389 -2.2565996 -2.2564612 -2.2564548 -2.2562140 -2.2561759 -2.2546900 -2.2546616 -0.3941261 -0.3906561 0.0462457 0.0518115 0.1889415 0.1910669 0.2091415 0.2314508 0.2690009 0.2823288 0.2903292 0.2983743 0.3244111 0.3283091 0.4369643 0.4463382 0.5058145 0.5284749 0.6991056 0.7194541 0.8845539 0.8999098 0.9685345 0.9843321 1.1409088 1.1707310 1.1846375 1.2359074 1.2875835 1.3169361 1.4361497 1.4495455 1.4904705 1.5317242 1.5820262 1.6193593 1.7264280 1.7399313 1.7453047 1.7655800 1.8908028 1.9051059 1.9467412 1.9573122 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1388.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 505.051 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.500 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.48000 0.00000 361 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5253373 -3.5249099 -3.5221057 -3.5216877 -3.5178307 -3.5177372 -2.2574738 -2.2574326 -2.2566950 -2.2566075 -2.2565378 -2.2565037 -2.2561916 -2.2561723 -2.2547669 -2.2547249 -0.3960586 -0.3884472 0.0827622 0.0834773 0.1488433 0.1627930 0.2205571 0.2252391 0.2764600 0.2802427 0.2961946 0.2975966 0.3235944 0.3255472 0.3945319 0.3949674 0.4864205 0.4952936 0.8475899 0.8528690 0.8988537 0.9114185 0.9462775 0.9518758 1.1044472 1.1295302 1.1677701 1.1735865 1.3328414 1.3505191 1.3860898 1.4110320 1.4748401 1.5334900 1.6253534 1.6506016 1.6622065 1.6854279 1.7530873 1.7564790 1.8502121 1.9006808 1.9826467 1.9969240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.48000 0.06667 362 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5253380 -3.5249104 -3.5221054 -3.5216881 -3.5178310 -3.5177375 -2.2574831 -2.2574520 -2.2566694 -2.2566251 -2.2565442 -2.2565076 -2.2561931 -2.2561799 -2.2547756 -2.2547463 -0.3959045 -0.3884514 0.0800163 0.0812705 0.1516190 0.1646994 0.2204774 0.2252078 0.2764121 0.2802179 0.2959730 0.2973617 0.3235493 0.3254676 0.3953721 0.3981595 0.4872466 0.4957961 0.8311529 0.8441552 0.9070469 0.9161574 0.9518930 0.9581963 1.0856595 1.1084609 1.1853081 1.2008071 1.3179358 1.3365597 1.4054140 1.4286619 1.4767379 1.5336165 1.6030470 1.6175331 1.6785749 1.6940504 1.7590968 1.7668981 1.8558271 1.9063513 1.9711836 1.9844517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1235.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.48000 0.13333 363 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5253373 -3.5249101 -3.5221043 -3.5216883 -3.5178303 -3.5177369 -2.2574699 -2.2574384 -2.2566671 -2.2566056 -2.2565076 -2.2564433 -2.2561515 -2.2561432 -2.2547589 -2.2546871 -0.3954574 -0.3884744 0.0733005 0.0754983 0.1584878 0.1695567 0.2202254 0.2251056 0.2762966 0.2801594 0.2953869 0.2967553 0.3234453 0.3252652 0.3999923 0.4050802 0.4897594 0.4973071 0.8046992 0.8202313 0.9148226 0.9211893 0.9661650 0.9768783 1.0599703 1.0789996 1.2188803 1.2338176 1.2996986 1.3184554 1.4363309 1.4541452 1.4868863 1.5353414 1.5641948 1.5814324 1.6702973 1.7036121 1.7702904 1.7887822 1.8703296 1.9209392 1.9526701 1.9626642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 537.634 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.48000 0.20000 364 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5253371 -3.5249105 -3.5221069 -3.5216879 -3.5178308 -3.5177372 -2.2574712 -2.2574217 -2.2567036 -2.2566076 -2.2564858 -2.2564283 -2.2562070 -2.2561561 -2.2547241 -2.2546927 -0.3947611 -0.3885442 0.0651382 0.0679758 0.1669334 0.1756514 0.2197692 0.2249150 0.2761205 0.2800746 0.2945119 0.2959438 0.3233162 0.3250225 0.4078952 0.4144343 0.4940309 0.4998701 0.7772924 0.7926812 0.9133335 0.9208797 0.9847984 0.9894159 1.0491640 1.0658843 1.2352862 1.2441568 1.3040210 1.3248802 1.4470280 1.4575417 1.5058243 1.5340052 1.5582074 1.5599693 1.6583901 1.6927140 1.7748372 1.7939150 1.8868683 1.9306114 1.9578851 1.9602645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2133.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1600.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 396.974 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12000 0.48000 0.26667 365 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5253378 -3.5249108 -3.5221073 -3.5216884 -3.5178317 -3.5177382 -2.2574740 -2.2574462 -2.2567178 -2.2566692 -2.2565004 -2.2564575 -2.2562343 -2.2562187 -2.2547465 -2.2547340 -0.3938833 -0.3887001 0.0573224 0.0603175 0.1752028 0.1815740 0.2190862 0.2246654 0.2759215 0.2800182 0.2935047 0.2951420 0.3231866 0.3248067 0.4178205 0.4246813 0.4999589 0.5036939 0.7511598 0.7653611 0.9069153 0.9147813 0.9856702 0.9908755 1.0618885 1.0836628 1.2261524 1.2343603 1.3293769 1.3537818 1.4303779 1.4370161 1.5066590 1.5312710 1.5817233 1.6000083 1.6459114 1.6715114 1.7598340 1.7755844 1.9042492 1.9406898 1.9758629 1.9858153 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.003 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.48000 0.33333 366 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5253360 -3.5249116 -3.5221071 -3.5216879 -3.5178300 -3.5177362 -2.2574637 -2.2574362 -2.2566705 -2.2566558 -2.2564726 -2.2564627 -2.2561949 -2.2561774 -2.2546586 -2.2546492 -0.3929076 -0.3889804 0.0508965 0.0536516 0.1823112 0.1864708 0.2181911 0.2244057 0.2757472 0.2800085 0.2925500 0.2944946 0.3230872 0.3246703 0.4279663 0.4340000 0.5062564 0.5096596 0.7280411 0.7403032 0.8980139 0.9055773 0.9799485 0.9866942 1.0921659 1.1155462 1.2141271 1.2206999 1.3366595 1.3609314 1.4277320 1.4307420 1.5076602 1.5286226 1.6158170 1.6345036 1.6454364 1.6602611 1.7378352 1.7474522 1.9234449 1.9540389 1.9797790 1.9982369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4042.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 505.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.537 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.48000 0.40000 367 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5253360 -3.5249108 -3.5221072 -3.5216880 -3.5178290 -3.5177353 -2.2574576 -2.2574328 -2.2566704 -2.2566494 -2.2564677 -2.2564582 -2.2561686 -2.2561578 -2.2546145 -2.2546082 -0.3919330 -0.3894100 0.0464367 0.0487375 0.1876287 0.1898618 0.2172181 0.2241880 0.2756145 0.2800271 0.2917933 0.2940454 0.3230321 0.3245830 0.4362409 0.4408271 0.5113892 0.5171798 0.7103159 0.7199357 0.8901405 0.8965135 0.9769572 0.9830732 1.1265407 1.1472189 1.2043554 1.2126473 1.3119422 1.3312957 1.4563164 1.4598739 1.5111769 1.5295332 1.5952987 1.6087212 1.6920450 1.7051249 1.7211175 1.7276164 1.9294970 1.9410610 1.9597045 1.9795480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1257.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 838.343 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12000 0.48000 0.46667 368 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5253380 -3.5249110 -3.5221077 -3.5216881 -3.5178310 -3.5177379 -2.2574602 -2.2574564 -2.2566756 -2.2566575 -2.2564902 -2.2564820 -2.2562268 -2.2561930 -2.2547077 -2.2546983 -0.3911062 -0.3899388 0.0441953 0.0461076 0.1906503 0.1914601 0.2165220 0.2240565 0.2755354 0.2800417 0.2913577 0.2938036 0.3229976 0.3245168 0.4408727 0.4443192 0.5147183 0.5224146 0.7007636 0.7077948 0.8858573 0.8908610 0.9760356 0.9813430 1.1547371 1.1656987 1.1965255 1.2154406 1.2892964 1.3010845 1.4803310 1.4947039 1.5140663 1.5395887 1.5609704 1.5814133 1.7057869 1.7105927 1.7407415 1.7521122 1.8966072 1.9049982 1.9649578 1.9747452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 473.339 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.16000 0.00000 369 MATRIX SIZE 499 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5273208 -3.5252465 -3.5217282 -3.5197282 -3.5184059 -3.5171770 -2.2578315 -2.2575867 -2.2566701 -2.2565877 -2.2565159 -2.2564046 -2.2561624 -2.2560740 -2.2549083 -2.2548871 -0.4634893 -0.3776209 0.0416499 0.1522498 0.1688577 0.1980787 0.1997547 0.2233346 0.2551834 0.2917474 0.3112585 0.3221401 0.3507528 0.3574505 0.4288652 0.4814851 0.4993686 0.5056529 0.7912033 0.8055059 0.8378045 0.9271648 0.9343522 1.0038511 1.0738495 1.1285993 1.1759085 1.1940113 1.2946054 1.3030441 1.4022756 1.4567043 1.4594559 1.4813869 1.4814837 1.5387367 1.6188914 1.7012311 1.7087977 1.7867641 1.8199409 1.8534626 1.9380254 1.9566153 1.9944634 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4042.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1212.874 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 521.666 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.537 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.16000 0.06667 370 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5273185 -3.5252462 -3.5217273 -3.5197281 -3.5184040 -3.5171766 -2.2578126 -2.2575645 -2.2566551 -2.2566123 -2.2564232 -2.2563811 -2.2561473 -2.2560469 -2.2548895 -2.2548592 -0.4627525 -0.3788159 0.0431076 0.1506690 0.1690989 0.1946729 0.2035610 0.2232308 0.2559374 0.2931098 0.3115321 0.3221522 0.3507782 0.3574416 0.4290110 0.4694354 0.5031583 0.5109948 0.7958475 0.7995821 0.8429741 0.9278716 0.9331644 1.0027163 1.0688611 1.1168045 1.1822466 1.2037105 1.2975701 1.3043677 1.3923899 1.4284250 1.4467500 1.5072545 1.5135782 1.5424511 1.6181081 1.6694160 1.7399449 1.7872005 1.8014970 1.8468139 1.9405396 1.9714600 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2046.058 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1227.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 528.015 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.513 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.16000 0.13333 371 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5273187 -3.5252464 -3.5217278 -3.5197287 -3.5184040 -3.5171764 -2.2578130 -2.2576027 -2.2566686 -2.2566073 -2.2564258 -2.2563981 -2.2561483 -2.2560528 -2.2548985 -2.2548516 -0.4605611 -0.3822953 0.0473486 0.1463949 0.1694682 0.1910519 0.2083362 0.2229820 0.2577036 0.2971174 0.3124402 0.3221983 0.3508392 0.3573963 0.4294473 0.4522858 0.4963126 0.5263390 0.7887023 0.8090390 0.8525181 0.9299995 0.9301072 0.9995323 1.0518637 1.1007995 1.1905107 1.2267219 1.2782509 1.3283545 1.3729179 1.3989331 1.4522065 1.5264994 1.5547016 1.5573420 1.6158594 1.6408803 1.7671222 1.7696796 1.7790625 1.8367603 1.9462851 1.9931321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 534.415 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.16000 0.20000 372 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5273188 -3.5252462 -3.5217281 -3.5197293 -3.5184043 -3.5171762 -2.2578157 -2.2576232 -2.2566796 -2.2566111 -2.2564133 -2.2563957 -2.2561736 -2.2560919 -2.2549470 -2.2547819 -0.4569707 -0.3877531 0.0540167 0.1402722 0.1695670 0.1879685 0.2131699 0.2227126 0.2595657 0.3029541 0.3147271 0.3222690 0.3509445 0.3573443 0.4302254 0.4364242 0.4866192 0.5377936 0.7802055 0.8288677 0.8614324 0.9261670 0.9335245 0.9950939 1.0265895 1.0889708 1.2012478 1.2441103 1.2470023 1.3525499 1.3625672 1.3943152 1.4704306 1.5351664 1.5680799 1.5689872 1.6112114 1.6446222 1.7415485 1.7570438 1.7779408 1.8446229 1.9536643 1.9806331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1347.637 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 490.050 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.16000 0.26667 373 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5273186 -3.5252459 -3.5217280 -3.5197283 -3.5184034 -3.5171745 -2.2578024 -2.2576293 -2.2566769 -2.2565975 -2.2563586 -2.2563166 -2.2561635 -2.2560934 -2.2549382 -2.2547494 -0.4520823 -0.3947438 0.0625921 0.1328515 0.1693285 0.1854862 0.2177454 0.2225122 0.2609445 0.3078236 0.3203232 0.3223638 0.3510943 0.3572871 0.4231408 0.4314489 0.4757896 0.5430024 0.7783583 0.8526823 0.8674305 0.9221161 0.9381708 0.9910184 1.0004466 1.0805996 1.2018457 1.2018823 1.2666769 1.3614638 1.3715439 1.4209461 1.4954501 1.5448167 1.5486941 1.5605470 1.6039856 1.6832813 1.7040399 1.7560334 1.7689726 1.8562898 1.9558742 1.9657006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2021.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1516.092 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 490.050 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.16000 0.33333 374 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5273191 -3.5252462 -3.5217266 -3.5197300 -3.5184031 -3.5171730 -2.2577003 -2.2576461 -2.2566791 -2.2565939 -2.2563854 -2.2562999 -2.2561753 -2.2561455 -2.2547634 -2.2547151 -0.4460648 -0.4027315 0.0724745 0.1244174 0.1688878 0.1836011 0.2216989 0.2223742 0.2617758 0.3103133 0.3224503 0.3288352 0.3512282 0.3572182 0.4132410 0.4332069 0.4652945 0.5418764 0.7849969 0.8675251 0.8770629 0.9193031 0.9425597 0.9777304 0.9907040 1.0766515 1.1579227 1.1863901 1.2956579 1.3652330 1.3970783 1.4514352 1.5168045 1.5278687 1.5339482 1.5657423 1.6017099 1.6640245 1.7111960 1.7618591 1.7673513 1.8452227 1.9563280 1.9815079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4042.912 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 490.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.537 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.16000 0.40000 375 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5273190 -3.5252460 -3.5217279 -3.5197303 -3.5184031 -3.5171733 -2.2576949 -2.2576478 -2.2566643 -2.2566031 -2.2563805 -2.2562931 -2.2562174 -2.2562152 -2.2547678 -2.2546934 -0.4392454 -0.4110648 0.0830390 0.1151543 0.1684552 0.1823442 0.2222902 0.2246355 0.2621849 0.3116567 0.3225227 0.3366304 0.3513639 0.3571494 0.4071447 0.4356378 0.4563013 0.5371993 0.7989933 0.8587174 0.8977891 0.9197870 0.9436500 0.9606911 0.9993677 1.0773312 1.1164554 1.1668625 1.3301326 1.3706897 1.4213510 1.4728847 1.4961833 1.5030051 1.5613449 1.5703220 1.6222978 1.6318651 1.6905021 1.7641683 1.7945441 1.8213910 1.9759103 1.9881481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1372.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1764.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 499.014 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.16000 0.46667 376 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5273199 -3.5252466 -3.5217274 -3.5197305 -3.5184053 -3.5171721 -2.2576850 -2.2576607 -2.2566704 -2.2566108 -2.2563869 -2.2562812 -2.2562787 -2.2562655 -2.2547515 -2.2546910 -0.4327681 -0.4183616 0.0934574 0.1054944 0.1681778 0.1817111 0.2222602 0.2262097 0.2623389 0.3122996 0.3225673 0.3410773 0.3514376 0.3571096 0.4045464 0.4382738 0.4501499 0.5332381 0.8161600 0.8436228 0.9105125 0.9224618 0.9414242 0.9507242 1.0151516 1.0800135 1.0844914 1.1534983 1.3607402 1.3747589 1.4268739 1.4682693 1.4924794 1.5000216 1.5537021 1.5903930 1.6158741 1.6611766 1.6667461 1.7266182 1.8176169 1.8275547 1.9570318 1.9981471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4092.116 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1364.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 511.514 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.513 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.20000 0.00000 377 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5273337 -3.5248076 -3.5221672 -3.5197227 -3.5183577 -3.5172223 -2.2577086 -2.2575554 -2.2567255 -2.2565689 -2.2564544 -2.2563831 -2.2561794 -2.2560464 -2.2548784 -2.2548681 -0.4566735 -0.3756616 0.0512415 0.1439864 0.1720730 0.1843066 0.2002006 0.2276999 0.2507812 0.2924541 0.3014071 0.3198067 0.3469026 0.3537483 0.4295400 0.4763941 0.4768304 0.5024624 0.7810825 0.8142767 0.8467567 0.9413123 0.9751039 1.0254176 1.0499270 1.1004128 1.1679453 1.1907665 1.3060830 1.3359883 1.4032255 1.4298590 1.4562671 1.4849439 1.4855014 1.5583135 1.6122298 1.6998075 1.7190379 1.8006513 1.8351723 1.8457986 1.9671494 1.9677870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.003 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.20000 0.06667 378 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273344 -3.5248077 -3.5221668 -3.5197227 -3.5183566 -3.5172224 -2.2577289 -2.2575995 -2.2567596 -2.2565663 -2.2564972 -2.2563570 -2.2561637 -2.2560559 -2.2548940 -2.2548259 -0.4559653 -0.3767633 0.0524111 0.1426646 0.1720009 0.1843131 0.2006947 0.2275317 0.2517062 0.2936102 0.3016447 0.3198706 0.3469201 0.3537375 0.4295388 0.4604669 0.4870614 0.5061884 0.7836747 0.8109417 0.8504101 0.9401468 0.9740607 1.0246946 1.0417447 1.1018352 1.1762638 1.1909957 1.3083176 1.3271250 1.3965127 1.4163507 1.4569487 1.4830787 1.5252052 1.5607486 1.6101234 1.6835755 1.7367056 1.7925706 1.8225681 1.8381918 1.9730434 1.9878730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.20000 0.13333 379 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273341 -3.5248083 -3.5221662 -3.5197224 -3.5183565 -3.5172223 -2.2577194 -2.2575958 -2.2567483 -2.2565740 -2.2564629 -2.2563714 -2.2561767 -2.2560677 -2.2549020 -2.2548304 -0.4538584 -0.3799735 0.0558203 0.1390092 0.1717696 0.1842158 0.2021401 0.2271662 0.2538742 0.2971461 0.3023486 0.3200905 0.3469840 0.3537090 0.4295478 0.4446013 0.4850071 0.5184222 0.7849428 0.8113736 0.8573905 0.9371154 0.9724006 1.0219182 1.0239300 1.1015604 1.1898815 1.2006860 1.2832989 1.3328031 1.3854792 1.3980090 1.4631064 1.5231302 1.5421757 1.5796440 1.6098288 1.6649557 1.7527115 1.7667504 1.7950153 1.8411309 1.9959503 1.9998800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 517.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 361.051 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.20000 0.20000 380 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273348 -3.5248087 -3.5221664 -3.5197225 -3.5183560 -3.5172220 -2.2577212 -2.2576147 -2.2567750 -2.2566155 -2.2564464 -2.2563636 -2.2562030 -2.2560896 -2.2549281 -2.2547676 -0.4504091 -0.3850279 0.0611991 0.1336268 0.1713429 0.1838894 0.2043517 0.2268112 0.2560949 0.3023327 0.3040849 0.3206132 0.3471065 0.3536488 0.4293995 0.4309434 0.4775114 0.5306972 0.7781653 0.8265725 0.8631040 0.9336360 0.9715196 1.0040209 1.0190772 1.0950784 1.1930177 1.2220156 1.2482071 1.3397088 1.3695153 1.4131478 1.4842774 1.5341459 1.5578963 1.5922405 1.6264151 1.6558276 1.7171451 1.7613854 1.7876008 1.8513789 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 517.715 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.20000 0.26667 381 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273348 -3.5248086 -3.5221667 -3.5197225 -3.5183554 -3.5172214 -2.2577182 -2.2576307 -2.2567680 -2.2566678 -2.2564149 -2.2563142 -2.2562002 -2.2561131 -2.2549294 -2.2547742 -0.4457180 -0.3915324 0.0681531 0.1270592 0.1707524 0.1834003 0.2069392 0.2265649 0.2576064 0.3043226 0.3102790 0.3219783 0.3472978 0.3535737 0.4201352 0.4294468 0.4687775 0.5383129 0.7727758 0.8490592 0.8643012 0.9312589 0.9706184 0.9900138 1.0162404 1.0851528 1.1768030 1.2024551 1.2633455 1.3497241 1.3678601 1.4396706 1.5122381 1.5217824 1.5699267 1.5943271 1.6271374 1.6732700 1.6772545 1.7637479 1.7881103 1.8602944 1.9694476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.20000 0.33333 382 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273348 -3.5248090 -3.5221666 -3.5197229 -3.5183546 -3.5172198 -2.2577092 -2.2576471 -2.2567676 -2.2566729 -2.2563852 -2.2562958 -2.2562154 -2.2561583 -2.2547877 -2.2547359 -0.4399506 -0.3990054 0.0762321 0.1196369 0.1700956 0.1829008 0.2094364 0.2264282 0.2583539 0.3056956 0.3150734 0.3255203 0.3475582 0.3534942 0.4134244 0.4290796 0.4608153 0.5399906 0.7740635 0.8571986 0.8742599 0.9305895 0.9700926 0.9831383 1.0169815 1.0759903 1.1421583 1.1724868 1.2993437 1.3701783 1.3754491 1.4590421 1.5119523 1.5427658 1.5519173 1.6018925 1.6188341 1.6402157 1.7089714 1.7668202 1.7894290 1.8551221 1.9553653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.20000 0.40000 383 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273350 -3.5248109 -3.5221666 -3.5197241 -3.5183551 -3.5172203 -2.2577093 -2.2576666 -2.2567848 -2.2566979 -2.2563616 -2.2563397 -2.2562532 -2.2562334 -2.2547885 -2.2547289 -0.4334189 -0.4068519 0.0849818 0.1115502 0.1695227 0.1825092 0.2114000 0.2263606 0.2586038 0.3068429 0.3167999 0.3301650 0.3478569 0.3534241 0.4106892 0.4283562 0.4550033 0.5374268 0.7824451 0.8441333 0.8957219 0.9307942 0.9731795 0.9794010 1.0242370 1.0702177 1.1043413 1.1461909 1.3362816 1.3765037 1.4061157 1.4636055 1.5043936 1.5134227 1.5757396 1.5907926 1.6183834 1.6492319 1.7172643 1.7575344 1.8073530 1.8289212 1.9682148 1.9992527 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 484.813 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.20000 0.46667 384 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273355 -3.5248105 -3.5221670 -3.5197241 -3.5183568 -3.5172183 -2.2576990 -2.2576779 -2.2567827 -2.2567203 -2.2563783 -2.2563387 -2.2562691 -2.2562538 -2.2547779 -2.2546991 -0.4271886 -0.4137946 0.0939872 0.1029548 0.1691808 0.1823109 0.2124855 0.2263363 0.2586463 0.3074994 0.3173043 0.3329207 0.3480815 0.3533809 0.4104599 0.4275928 0.4520734 0.5344882 0.7936188 0.8300903 0.9089894 0.9305180 0.9767640 0.9781233 1.0398911 1.0649169 1.0743639 1.1293934 1.3647295 1.3799532 1.4364424 1.4639573 1.4784647 1.4958505 1.5611610 1.6060462 1.6312205 1.6804472 1.6981250 1.7404258 1.8098631 1.8283451 1.9652978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1380.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1553.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 424.791 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.24000 0.00000 385 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5272883 -3.5243513 -3.5226279 -3.5197753 -3.5182986 -3.5172777 -2.2576625 -2.2576162 -2.2567576 -2.2566484 -2.2565068 -2.2563413 -2.2561990 -2.2560586 -2.2548739 -2.2548046 -0.4486756 -0.3738446 0.0626971 0.1344224 0.1610106 0.1804000 0.2022434 0.2333270 0.2470380 0.2930325 0.2932125 0.3163745 0.3445611 0.3493380 0.4304231 0.4545355 0.4677199 0.5015615 0.7750742 0.8189576 0.8553482 0.9531110 1.0152218 1.0198559 1.0502880 1.0827869 1.1498600 1.2157121 1.3170752 1.3479227 1.3778021 1.4071555 1.4696101 1.4934619 1.4967395 1.5968474 1.5974087 1.6772623 1.7551523 1.8105408 1.8291129 1.8624813 1.9619775 1.9833819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1553.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 487.261 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.24000 0.06667 386 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272878 -3.5243504 -3.5226284 -3.5197752 -3.5182996 -3.5172772 -2.2576540 -2.2576048 -2.2567596 -2.2566501 -2.2564987 -2.2563330 -2.2562074 -2.2560503 -2.2548874 -2.2548309 -0.4480043 -0.3748300 0.0634099 0.1331371 0.1617830 0.1804421 0.2021140 0.2330431 0.2480735 0.2924834 0.2947933 0.3165029 0.3446175 0.3493249 0.4303372 0.4448352 0.4752087 0.5029505 0.7754180 0.8196288 0.8562136 0.9507281 1.0005008 1.0286130 1.0438649 1.0922048 1.1582610 1.2123397 1.3109018 1.3268551 1.3939248 1.4141679 1.4567741 1.4836135 1.5288315 1.5908685 1.6098246 1.6809053 1.7541457 1.7820524 1.8337947 1.8631478 1.9574843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.24000 0.13333 387 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272896 -3.5243511 -3.5226276 -3.5197759 -3.5182989 -3.5172778 -2.2576808 -2.2576388 -2.2567910 -2.2566362 -2.2565461 -2.2563596 -2.2561954 -2.2560877 -2.2549024 -2.2547826 -0.4460091 -0.3777097 0.0655113 0.1296606 0.1637717 0.1805010 0.2017557 0.2324906 0.2504592 0.2930391 0.2974008 0.3169379 0.3447873 0.3492739 0.4298784 0.4319442 0.4786931 0.5102444 0.7739675 0.8242879 0.8581841 0.9452461 0.9815808 1.0311778 1.0371815 1.1057138 1.1806176 1.2049472 1.2714399 1.3313798 1.3854345 1.4183351 1.4728635 1.5000997 1.5357174 1.6138188 1.6210436 1.6855316 1.7394210 1.7561664 1.8088925 1.8739863 1.9731442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 487.261 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.24000 0.20000 388 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272898 -3.5243507 -3.5226266 -3.5197751 -3.5182983 -3.5172763 -2.2576876 -2.2576367 -2.2567810 -2.2566191 -2.2565002 -2.2562994 -2.2561873 -2.2560863 -2.2549199 -2.2547331 -0.4427457 -0.3822631 0.0688911 0.1247196 0.1663357 0.1805747 0.2012807 0.2320364 0.2528683 0.2946489 0.3008099 0.3178687 0.3451045 0.3492101 0.4208839 0.4296198 0.4747086 0.5217601 0.7683111 0.8360642 0.8592442 0.9395936 0.9661834 1.0235951 1.0395538 1.1104186 1.1907131 1.2107269 1.2386082 1.3338873 1.3641251 1.4409224 1.4957451 1.5066632 1.5523624 1.6293816 1.6444793 1.6796141 1.7017390 1.7633972 1.7874726 1.8817658 1.9824481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1272.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 652.633 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.24000 0.26667 389 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272898 -3.5243518 -3.5226267 -3.5197760 -3.5182990 -3.5172773 -2.2576882 -2.2576391 -2.2567726 -2.2566538 -2.2564648 -2.2563177 -2.2562547 -2.2561518 -2.2549252 -2.2547730 -0.4383150 -0.3881585 0.0733819 0.1188767 0.1687865 0.1808260 0.2007303 0.2317718 0.2544450 0.2968354 0.3043332 0.3195934 0.3455154 0.3491302 0.4137925 0.4286278 0.4683497 0.5314094 0.7618045 0.8494146 0.8594279 0.9352371 0.9607351 1.0146762 1.0437802 1.1049488 1.1628566 1.2073780 1.2508180 1.3415751 1.3581684 1.4606074 1.4939985 1.5298519 1.5750753 1.6349920 1.6519824 1.6627056 1.6811712 1.7778601 1.7918226 1.8796769 1.9642919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1775.021 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 487.261 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.24000 0.33333 390 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272888 -3.5243522 -3.5226262 -3.5197754 -3.5182988 -3.5172749 -2.2576561 -2.2575911 -2.2567666 -2.2566790 -2.2564010 -2.2563386 -2.2562342 -2.2561559 -2.2547745 -2.2547347 -0.4328780 -0.3949787 0.0787722 0.1124985 0.1705078 0.1815753 0.2001376 0.2316700 0.2551302 0.2990908 0.3068030 0.3221213 0.3459845 0.3490664 0.4111290 0.4269763 0.4624269 0.5362824 0.7593551 0.8415434 0.8756410 0.9332426 0.9675906 1.0054500 1.0496396 1.0931101 1.1326319 1.1764402 1.2881892 1.3577392 1.3690456 1.4519959 1.5052382 1.5538426 1.5736565 1.6164904 1.6533987 1.6700420 1.6860359 1.7857123 1.8067399 1.8709766 1.9405553 1.9973635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1272.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.24000 0.40000 391 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272897 -3.5243541 -3.5226262 -3.5197760 -3.5182979 -3.5172762 -2.2576547 -2.2576178 -2.2567855 -2.2567146 -2.2564014 -2.2563493 -2.2562590 -2.2562399 -2.2547731 -2.2547288 -0.4267288 -0.4021981 0.0847921 0.1058532 0.1712984 0.1827362 0.1995577 0.2316510 0.2552717 0.3010168 0.3078471 0.3244751 0.3463445 0.3490030 0.4125687 0.4244065 0.4583008 0.5365962 0.7629789 0.8262803 0.8932454 0.9332885 0.9828991 0.9968205 1.0571399 1.0784455 1.1082121 1.1454093 1.3243780 1.3634422 1.4042950 1.4400962 1.4907162 1.5348017 1.5975575 1.6139943 1.6428844 1.6929839 1.7179043 1.7589744 1.8232256 1.8422775 1.9486249 1.9937619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 511.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 371.706 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.24000 0.46667 392 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272884 -3.5243540 -3.5226257 -3.5197765 -3.5182994 -3.5172743 -2.2576497 -2.2576019 -2.2567917 -2.2566825 -2.2563674 -2.2563264 -2.2562623 -2.2562261 -2.2547792 -2.2547302 -0.4208399 -0.4086685 0.0908631 0.0994900 0.1715151 0.1836406 0.1991699 0.2316624 0.2552360 0.3021960 0.3080615 0.3257815 0.3465137 0.3489756 0.4163761 0.4209181 0.4563588 0.5352473 0.7695318 0.8133113 0.9046406 0.9338198 0.9909227 0.9977422 1.0607474 1.0735532 1.0884780 1.1259817 1.3503863 1.3676272 1.4332566 1.4482038 1.4643064 1.4961406 1.6050020 1.6295620 1.6602181 1.7052484 1.7306424 1.7467931 1.8104388 1.8195438 1.9732347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 479.053 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.28000 0.00000 393 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271825 -3.5238830 -3.5231025 -3.5198857 -3.5182334 -3.5173409 -2.2576188 -2.2575751 -2.2567622 -2.2566698 -2.2565352 -2.2563211 -2.2562578 -2.2560705 -2.2548502 -2.2547877 -0.4397148 -0.3725069 0.0758174 0.1239343 0.1412437 0.1843133 0.2044413 0.2399755 0.2434364 0.2867286 0.2933739 0.3118696 0.3434324 0.3443512 0.4300713 0.4358217 0.4577570 0.4998986 0.7748033 0.8207977 0.8626209 0.9652694 0.9939655 1.0320027 1.0480160 1.1082098 1.1419983 1.2509666 1.3259388 1.3401120 1.3417038 1.3959635 1.4828681 1.5101343 1.5200098 1.5910392 1.6138732 1.6804575 1.7762495 1.8025062 1.8304023 1.9002083 1.9519291 1.9967385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.010 371.706 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.28000 0.06667 394 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271821 -3.5238820 -3.5231031 -3.5198857 -3.5182351 -3.5173404 -2.2576120 -2.2575669 -2.2567645 -2.2566715 -2.2565429 -2.2563134 -2.2562732 -2.2560682 -2.2548848 -2.2548192 -0.4390913 -0.3733559 0.0757122 0.1225336 0.1430267 0.1842399 0.2041494 0.2392164 0.2448612 0.2865203 0.2942649 0.3120342 0.3435268 0.3443364 0.4282418 0.4308436 0.4647803 0.4999868 0.7725370 0.8255070 0.8609554 0.9620888 0.9804221 1.0341001 1.0562643 1.1096979 1.1514051 1.2459498 1.2916646 1.3331137 1.3821524 1.4027910 1.4571503 1.5135905 1.5299921 1.6001094 1.6293994 1.6808260 1.7556946 1.7944835 1.8382364 1.9031550 1.9403014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1257.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 508.087 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.28000 0.13333 395 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271824 -3.5238813 -3.5231025 -3.5198863 -3.5182341 -3.5173399 -2.2576059 -2.2575900 -2.2567680 -2.2566695 -2.2565269 -2.2563125 -2.2562437 -2.2560881 -2.2548839 -2.2547723 -0.4372394 -0.3758440 0.0755654 0.1190676 0.1475312 0.1839589 0.2032815 0.2382984 0.2474412 0.2865005 0.2963529 0.3125816 0.3438081 0.3442853 0.4186241 0.4300686 0.4735478 0.5026673 0.7668553 0.8372609 0.8563728 0.9534078 0.9604223 1.0318031 1.0714622 1.1135866 1.1744770 1.2346894 1.2520545 1.3347111 1.3867588 1.4248661 1.4577370 1.4974691 1.5468876 1.6333429 1.6551540 1.6785370 1.7244806 1.7835643 1.8207580 1.9137016 1.9431860 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2121.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1272.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 530.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.594 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.28000 0.20000 396 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271835 -3.5238826 -3.5231021 -3.5198859 -3.5182341 -3.5173405 -2.2576342 -2.2575964 -2.2567670 -2.2566888 -2.2565216 -2.2563183 -2.2562957 -2.2561238 -2.2549077 -2.2547736 -0.4342161 -0.3798002 0.0757524 0.1144574 0.1535615 0.1834079 0.2018545 0.2378125 0.2497876 0.2873394 0.2986445 0.3136263 0.3442058 0.3442298 0.4109910 0.4295368 0.4748880 0.5115421 0.7591278 0.8469812 0.8541503 0.9372924 0.9549898 1.0255644 1.0826253 1.1135507 1.1998664 1.2157336 1.2323153 1.3343187 1.3621738 1.4549833 1.4703654 1.5019090 1.5673826 1.6423840 1.6730544 1.6837167 1.7185690 1.7732219 1.7950787 1.9205683 1.9479934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2121.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1272.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 530.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.594 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.28000 0.26667 397 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271832 -3.5238826 -3.5231021 -3.5198865 -3.5182340 -3.5173395 -2.2576339 -2.2575910 -2.2567879 -2.2566953 -2.2565192 -2.2563302 -2.2562752 -2.2561498 -2.2548342 -2.2547447 -0.4301208 -0.3849604 0.0766335 0.1092299 0.1602771 0.1826805 0.1998284 0.2376846 0.2512599 0.2891484 0.3003309 0.3152391 0.3441310 0.3446297 0.4073294 0.4287655 0.4713971 0.5224866 0.7509752 0.8374703 0.8664630 0.9294999 0.9585171 1.0165349 1.0869945 1.1042085 1.1886043 1.2163199 1.2348179 1.3429009 1.3492181 1.4472235 1.4887679 1.5356428 1.5906933 1.6207863 1.6689468 1.7035208 1.7216365 1.7761478 1.7979244 1.9122842 1.9415068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 574.713 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.500 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.28000 0.33333 398 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271819 -3.5238831 -3.5231011 -3.5198864 -3.5182337 -3.5173382 -2.2576355 -2.2575565 -2.2567599 -2.2566758 -2.2564304 -2.2563327 -2.2562325 -2.2561548 -2.2547480 -2.2547273 -0.4251098 -0.3909824 0.0783884 0.1037916 0.1669266 0.1821018 0.1971112 0.2377767 0.2518315 0.2916010 0.3008841 0.3170732 0.3440645 0.3448945 0.4078219 0.4277360 0.4671002 0.5306276 0.7453586 0.8226953 0.8777250 0.9300732 0.9721500 1.0054437 1.0751424 1.1023409 1.1677544 1.1929457 1.2665380 1.3450763 1.3724384 1.4271585 1.4931638 1.5616169 1.6051514 1.6222777 1.6625752 1.7081447 1.7231308 1.7906202 1.8170224 1.8974607 1.9257585 1.9851694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 537.634 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.28000 0.40000 399 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271828 -3.5238829 -3.5231009 -3.5198863 -3.5182327 -3.5173392 -2.2576370 -2.2575513 -2.2567288 -2.2566719 -2.2564132 -2.2563156 -2.2562279 -2.2562024 -2.2547431 -2.2546888 -0.4194564 -0.3974212 0.0809000 0.0986341 0.1724765 0.1824122 0.1936546 0.2379475 0.2518575 0.2942250 0.3003182 0.3185520 0.3440259 0.3449550 0.4110555 0.4265131 0.4637666 0.5344266 0.7446571 0.8064996 0.8890111 0.9315183 0.9911562 0.9959640 1.0617757 1.1036343 1.1398002 1.1763596 1.2997281 1.3467430 1.4056202 1.4188465 1.4652030 1.5532689 1.6276839 1.6388137 1.6884968 1.6952682 1.7453393 1.7742760 1.8208073 1.8756470 1.9327051 1.9810561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.28000 0.46667 400 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271827 -3.5238839 -3.5231008 -3.5198865 -3.5182336 -3.5173375 -2.2576401 -2.2575678 -2.2567451 -2.2567007 -2.2563807 -2.2563421 -2.2562350 -2.2562254 -2.2547544 -2.2547042 -0.4140258 -0.4032803 0.0833532 0.0948056 0.1753102 0.1847744 0.1897084 0.2380672 0.2517415 0.2966504 0.2989037 0.3193378 0.3440172 0.3449153 0.4141631 0.4254724 0.4620530 0.5352347 0.7473104 0.7946851 0.8982127 0.9309910 0.9844933 1.0109665 1.0636031 1.0909845 1.1228273 1.1689470 1.3250436 1.3496244 1.4049931 1.4298142 1.4644650 1.5106532 1.6558113 1.6705738 1.6826053 1.7248255 1.7314894 1.7640140 1.8124557 1.8420051 1.9670863 1.9995097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 523.965 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.32000 0.00000 401 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270170 -3.5235844 -3.5234090 -3.5200521 -3.5181611 -3.5174112 -2.2575575 -2.2575325 -2.2567607 -2.2566794 -2.2565544 -2.2563016 -2.2562937 -2.2560755 -2.2548220 -2.2547617 -0.4300663 -0.3720191 0.0903183 0.1131240 0.1223959 0.1875095 0.2069526 0.2396466 0.2473225 0.2817971 0.2934335 0.3069586 0.3390743 0.3427472 0.4208612 0.4249799 0.4516400 0.4971487 0.7802014 0.8212202 0.8672921 0.9717133 0.9745769 1.0273741 1.0380715 1.1400247 1.1616274 1.2822850 1.3123584 1.3150872 1.3498374 1.3973387 1.4701007 1.5246556 1.5656210 1.5927245 1.6046160 1.7170745 1.7581132 1.7937422 1.8707360 1.9042319 1.9450708 1.9969538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1257.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 698.619 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.32000 0.06667 402 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270174 -3.5235839 -3.5234078 -3.5200520 -3.5181625 -3.5174103 -2.2575525 -2.2575232 -2.2567654 -2.2566756 -2.2565623 -2.2563103 -2.2562579 -2.2560837 -2.2548580 -2.2547874 -0.4295033 -0.3727134 0.0882376 0.1114968 0.1261839 0.1874370 0.2066366 0.2398144 0.2476869 0.2816662 0.2939669 0.3071256 0.3390598 0.3428339 0.4150213 0.4272885 0.4571170 0.4968215 0.7746786 0.8294651 0.8639179 0.9586149 0.9736885 1.0309544 1.0431683 1.1468004 1.1639095 1.2625965 1.2889452 1.3403812 1.3683869 1.4009139 1.4555836 1.5064743 1.5795398 1.6074339 1.6203508 1.7037190 1.7494254 1.8044757 1.8650338 1.9040044 1.9414451 1.9831228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.500 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.32000 0.13333 403 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270177 -3.5235841 -3.5234075 -3.5200516 -3.5181616 -3.5174102 -2.2575557 -2.2575254 -2.2567346 -2.2566888 -2.2565583 -2.2563417 -2.2562409 -2.2560968 -2.2548552 -2.2547346 -0.4278337 -0.3747557 0.0837814 0.1081923 0.1342850 0.1871525 0.2056767 0.2402989 0.2485626 0.2815699 0.2952172 0.3076654 0.3390109 0.3430586 0.4078000 0.4283523 0.4680217 0.4969714 0.7642478 0.8453403 0.8558476 0.9389328 0.9659851 1.0304556 1.0604879 1.1465959 1.1805136 1.2396233 1.2699263 1.3452911 1.3927236 1.4124173 1.4502665 1.4777405 1.5975062 1.6381008 1.6499181 1.6778376 1.7486167 1.8069423 1.8408830 1.9057592 1.9485154 1.9827075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1265.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.32000 0.20000 404 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270175 -3.5235832 -3.5234082 -3.5200529 -3.5181625 -3.5174105 -2.2575576 -2.2575276 -2.2567250 -2.2566743 -2.2565405 -2.2563305 -2.2562534 -2.2561455 -2.2548714 -2.2547497 -0.4251144 -0.3780246 0.0793215 0.1039135 0.1438693 0.1865580 0.2040354 0.2410395 0.2494416 0.2820292 0.2963965 0.3086478 0.3389446 0.3432253 0.4034883 0.4286480 0.4753251 0.5018149 0.7533893 0.8375734 0.8671769 0.9226593 0.9622541 1.0249137 1.0752796 1.1366000 1.1981785 1.2398296 1.2516939 1.3420788 1.3676781 1.4424452 1.4592616 1.4831704 1.6061853 1.6320982 1.6797295 1.6969457 1.7550223 1.8004690 1.8094855 1.9086220 1.9566679 1.9874647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 427.350 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.500 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.32000 0.26667 405 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270166 -3.5235833 -3.5234080 -3.5200529 -3.5181616 -3.5174098 -2.2575555 -2.2575125 -2.2567299 -2.2566826 -2.2564859 -2.2563300 -2.2562527 -2.2561453 -2.2547957 -2.2547187 -0.4214436 -0.3823274 0.0759857 0.0990326 0.1537267 0.1856916 0.2016190 0.2419789 0.2498338 0.2832875 0.2968804 0.3100245 0.3388759 0.3432446 0.4030752 0.4287957 0.4755270 0.5126181 0.7430355 0.8205567 0.8760449 0.9201560 0.9668061 1.0157223 1.0703550 1.1375777 1.2106399 1.2281589 1.2508364 1.3425021 1.3561542 1.4219868 1.4807018 1.5258948 1.5918207 1.6470135 1.6828799 1.7284591 1.7658517 1.7891329 1.8084637 1.9032417 1.9523979 1.9844185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1590.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 484.813 Mflops Seclr4(Backtransform (CPU)) : 0.010 385.839 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.32000 0.33333 406 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270179 -3.5235837 -3.5234090 -3.5200530 -3.5181619 -3.5174095 -2.2575884 -2.2575121 -2.2567520 -2.2567073 -2.2565236 -2.2563684 -2.2562476 -2.2561746 -2.2547313 -2.2547255 -0.4169719 -0.3874047 0.0741180 0.0940937 0.1632016 0.1847193 0.1982992 0.2430579 0.2495578 0.2852296 0.2964135 0.3114490 0.3388214 0.3430680 0.4058769 0.4291450 0.4730073 0.5234949 0.7345428 0.8026655 0.8776771 0.9255558 0.9825894 1.0040058 1.0550801 1.1454829 1.1943086 1.2281212 1.2557794 1.3373751 1.3802639 1.4038327 1.4685972 1.5671827 1.6073739 1.6544860 1.6703342 1.7506219 1.7781874 1.7855101 1.8221468 1.8994003 1.9393967 1.9750750 1.9841320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1590.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.010 385.839 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.32000 0.40000 407 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270184 -3.5235839 -3.5234092 -3.5200530 -3.5181601 -3.5174100 -2.2576078 -2.2575256 -2.2567505 -2.2567110 -2.2564805 -2.2563714 -2.2562459 -2.2562314 -2.2547195 -2.2546847 -0.4119485 -0.3929010 0.0735890 0.0898010 0.1718369 0.1838534 0.1940770 0.2441924 0.2487957 0.2874981 0.2951916 0.3125626 0.3387860 0.3428309 0.4097596 0.4299376 0.4705183 0.5308587 0.7298895 0.7864307 0.8823503 0.9247907 0.9901538 1.0079811 1.0482232 1.1370243 1.1719929 1.2309204 1.2750956 1.3340201 1.3826288 1.4243158 1.4404292 1.5690220 1.6413598 1.6644916 1.6908967 1.7416512 1.7778825 1.7898066 1.8221083 1.9118884 1.9269777 1.9600744 1.9768531 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 487.261 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.727 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.32000 0.46667 408 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270173 -3.5235834 -3.5234094 -3.5200514 -3.5181613 -3.5174073 -2.2576132 -2.2575048 -2.2567160 -2.2567001 -2.2563842 -2.2563485 -2.2562300 -2.2561721 -2.2547288 -2.2546728 -0.4071170 -0.3979908 0.0737829 0.0871164 0.1789299 0.1829791 0.1896583 0.2451520 0.2479606 0.2895038 0.2937121 0.3131690 0.3387862 0.3426876 0.4122818 0.4308512 0.4690904 0.5341360 0.7290421 0.7758761 0.8897004 0.9184799 0.9843684 1.0183858 1.0659088 1.1031815 1.1700922 1.2297091 1.2967285 1.3329930 1.3767263 1.4040266 1.4783799 1.5270818 1.6896285 1.7009398 1.7103630 1.7247712 1.7457858 1.7659989 1.8428377 1.8881614 1.9503778 1.9728071 1.9769688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.36000 0.00000 409 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5267969 -3.5240637 -3.5229357 -3.5202719 -3.5180841 -3.5174857 -2.2574969 -2.2574810 -2.2566531 -2.2566506 -2.2565853 -2.2563246 -2.2562150 -2.2560875 -2.2547740 -2.2547736 -0.4200632 -0.3727466 0.1020257 0.1062758 0.1065714 0.1883649 0.2098479 0.2356703 0.2550107 0.2784246 0.2932264 0.3022969 0.3339572 0.3415816 0.4094407 0.4145897 0.4520217 0.4931618 0.7904560 0.8216476 0.8680353 0.9480040 0.9777532 1.0273044 1.0343307 1.1394433 1.2076355 1.2623058 1.3123773 1.3257746 1.3672242 1.4208742 1.4506052 1.5356207 1.5706072 1.5895360 1.6529249 1.7228411 1.7314535 1.8171383 1.8515861 1.9068115 1.9608219 1.9702589 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 537.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.500 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.36000 0.06667 410 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267955 -3.5240649 -3.5229358 -3.5202720 -3.5180829 -3.5174871 -2.2574969 -2.2574738 -2.2566760 -2.2566581 -2.2565878 -2.2563688 -2.2562283 -2.2560990 -2.2547860 -2.2547173 -0.4195767 -0.3732730 0.0953089 0.1010991 0.1181982 0.1884018 0.2095691 0.2359571 0.2550778 0.2783573 0.2934959 0.3024232 0.3339327 0.3415804 0.4046848 0.4190961 0.4554252 0.4929298 0.7807801 0.8328603 0.8636256 0.9402957 0.9811335 1.0274169 1.0331007 1.1459507 1.2020530 1.2557862 1.3125809 1.3338612 1.3800911 1.4202685 1.4423602 1.5082067 1.5829469 1.6187238 1.6559914 1.6893805 1.7590643 1.8181583 1.8514868 1.9036837 1.9421056 1.9848562 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.36000 0.13333 411 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267957 -3.5240649 -3.5229361 -3.5202719 -3.5180843 -3.5174871 -2.2574965 -2.2574650 -2.2566811 -2.2566615 -2.2565746 -2.2563809 -2.2562221 -2.2561284 -2.2548184 -2.2547305 -0.4181352 -0.3748269 0.0856239 0.0980676 0.1302897 0.1883904 0.2087208 0.2367697 0.2552025 0.2783150 0.2940598 0.3028524 0.3338932 0.3414899 0.4002178 0.4233347 0.4645981 0.4926333 0.7655938 0.8396211 0.8645403 0.9261375 0.9773377 1.0295697 1.0393924 1.1400427 1.2103848 1.2541834 1.2917261 1.3629861 1.3969937 1.4088162 1.4451450 1.4724050 1.6139435 1.6329429 1.6550138 1.6917785 1.7782929 1.8189079 1.8388701 1.8986412 1.9342500 1.9910383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.36000 0.20000 412 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267953 -3.5240653 -3.5229366 -3.5202728 -3.5180851 -3.5174865 -2.2575022 -2.2574782 -2.2566973 -2.2566644 -2.2565583 -2.2563858 -2.2562518 -2.2561499 -2.2548496 -2.2547186 -0.4157957 -0.3773348 0.0776074 0.0936507 0.1421624 0.1881536 0.2072088 0.2380092 0.2551802 0.2786136 0.2944006 0.3036499 0.3338211 0.3412021 0.3991289 0.4258494 0.4750908 0.4945412 0.7513984 0.8228780 0.8827054 0.9123632 0.9733145 1.0235527 1.0536767 1.1248955 1.2317950 1.2629098 1.2720663 1.3632844 1.3829656 1.4243375 1.4397539 1.4851683 1.5944054 1.6535920 1.6815513 1.7181922 1.7902514 1.8118077 1.8210969 1.8939154 1.9360696 1.9859089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 540.867 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.251 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.36000 0.26667 413 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267951 -3.5240656 -3.5229365 -3.5202729 -3.5180839 -3.5174864 -2.2575215 -2.2574799 -2.2567142 -2.2566510 -2.2565119 -2.2563957 -2.2562354 -2.2561603 -2.2547661 -2.2546939 -0.4126534 -0.3806734 0.0715170 0.0885438 0.1533986 0.1876400 0.2048939 0.2394983 0.2548523 0.2794552 0.2941283 0.3047435 0.3337485 0.3407485 0.4014693 0.4276706 0.4795329 0.5034755 0.7386652 0.8024286 0.8834217 0.9157213 0.9789135 1.0140323 1.0502164 1.1334210 1.2354893 1.2531482 1.2787378 1.3622076 1.3676558 1.4045797 1.4565841 1.5232569 1.5794094 1.6884111 1.7010803 1.7214051 1.7923317 1.8117142 1.8303133 1.8843522 1.9294050 1.9751079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2121.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 514.196 Mflops Seclr4(Backtransform (CPU)) : 0.020 192.919 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.36000 0.33333 414 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267955 -3.5240660 -3.5229368 -3.5202730 -3.5180840 -3.5174857 -2.2575300 -2.2574856 -2.2567225 -2.2567059 -2.2565055 -2.2563950 -2.2562586 -2.2561788 -2.2547215 -2.2547004 -0.4088510 -0.3846679 0.0674127 0.0835157 0.1636681 0.1869647 0.2016549 0.2409924 0.2542297 0.2807827 0.2932093 0.3058638 0.3336951 0.3402578 0.4058725 0.4295695 0.4792439 0.5159493 0.7277117 0.7831443 0.8758937 0.9207038 0.9955288 1.0050370 1.0400449 1.1564376 1.2104700 1.2519442 1.2829997 1.3519248 1.3734273 1.4037664 1.4420661 1.5623741 1.6068077 1.6644518 1.7218394 1.7516907 1.7781900 1.8220667 1.8470743 1.8848178 1.9188371 1.9577647 1.9938011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 737.760 Mflops Seclr4(Backtransform (CPU)) : 0.010 385.839 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.3 K= 0.16000 0.36000 0.40000 415 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267970 -3.5240657 -3.5229385 -3.5202721 -3.5180822 -3.5174863 -2.2575740 -2.2574909 -2.2567278 -2.2567055 -2.2564749 -2.2563934 -2.2562608 -2.2562274 -2.2546998 -2.2546654 -0.4046102 -0.3890613 0.0651268 0.0793639 0.1726248 0.1862688 0.1976021 0.2422385 0.2535248 0.2823248 0.2919466 0.3067469 0.3336681 0.3398803 0.4101067 0.4317927 0.4781770 0.5261650 0.7197996 0.7674450 0.8749068 0.9134495 0.9931149 1.0199638 1.0437594 1.1557787 1.1965538 1.2576173 1.2859786 1.3375183 1.3629279 1.4114533 1.4460983 1.5802182 1.6426535 1.6556303 1.7432318 1.7564239 1.7761921 1.8043653 1.8684941 1.9045775 1.9121891 1.9376663 1.9655288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 511.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 192.153 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.36000 0.46667 416 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267962 -3.5240660 -3.5229378 -3.5202722 -3.5180846 -3.5174842 -2.2575796 -2.2574673 -2.2567351 -2.2567243 -2.2564693 -2.2563997 -2.2562464 -2.2562182 -2.2547265 -2.2546556 -0.4005414 -0.3932145 0.0642317 0.0769381 0.1793526 0.1854723 0.1937637 0.2429743 0.2530358 0.2835048 0.2908932 0.3072299 0.3336550 0.3396836 0.4124569 0.4335698 0.4775105 0.5316566 0.7160072 0.7581507 0.8800765 0.9015569 0.9906725 1.0205596 1.0766773 1.1186721 1.2061859 1.2665567 1.2912731 1.3225746 1.3570052 1.3907533 1.4944374 1.5438767 1.6724125 1.6985316 1.7309548 1.7579613 1.7685350 1.7821436 1.8934801 1.9073076 1.9242758 1.9313737 1.9478736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.40000 0.00000 417 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5265230 -3.5245360 -3.5224749 -3.5205414 -3.5180013 -3.5175685 -2.2574503 -2.2574145 -2.2566485 -2.2566474 -2.2566055 -2.2564467 -2.2561744 -2.2561220 -2.2547659 -2.2547574 -0.4100952 -0.3749992 0.0932811 0.0938584 0.1223361 0.1855878 0.2130995 0.2317252 0.2625110 0.2766415 0.2928414 0.2982984 0.3296814 0.3390987 0.4011502 0.4039711 0.4559526 0.4879754 0.8043963 0.8232113 0.8646683 0.9232299 0.9792996 1.0176373 1.0519256 1.1382533 1.2208411 1.2318416 1.3403213 1.3453967 1.3874961 1.4307675 1.4619152 1.5279676 1.5725765 1.6045162 1.6915343 1.7027901 1.7145441 1.7961741 1.8703359 1.8766393 1.9648935 1.9883171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1355.822 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1743.199 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 493.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.40000 0.06667 418 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265220 -3.5245366 -3.5224734 -3.5205409 -3.5179999 -3.5175681 -2.2574407 -2.2574224 -2.2566422 -2.2566206 -2.2565855 -2.2563923 -2.2561683 -2.2560949 -2.2547544 -2.2546679 -0.4097023 -0.3753487 0.0893522 0.0922930 0.1271237 0.1858772 0.2128952 0.2319002 0.2625013 0.2766329 0.2929361 0.2983680 0.3296498 0.3389599 0.3976316 0.4092180 0.4582237 0.4880597 0.7895808 0.8354566 0.8610499 0.9236071 0.9839955 1.0165194 1.0429292 1.1386445 1.2049722 1.2609839 1.3270288 1.3515520 1.3974659 1.4272494 1.4595953 1.5150294 1.5650585 1.6361060 1.6591840 1.7190405 1.7268301 1.8046780 1.8670534 1.8748807 1.9582924 1.9911628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1553.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 473.339 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.40000 0.13333 419 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265206 -3.5245385 -3.5224737 -3.5205417 -3.5180018 -3.5175675 -2.2574498 -2.2574336 -2.2566531 -2.2566352 -2.2565849 -2.2564184 -2.2562152 -2.2561234 -2.2547857 -2.2547002 -0.4085419 -0.3763894 0.0811113 0.0888288 0.1369719 0.1865427 0.2122367 0.2324178 0.2624089 0.2766641 0.2930519 0.2986073 0.3295816 0.3385144 0.3960175 0.4155269 0.4650177 0.4884232 0.7702743 0.8280207 0.8748290 0.9193774 0.9879456 1.0206629 1.0307734 1.1187500 1.2239010 1.2849540 1.3064732 1.3717129 1.3909928 1.4394742 1.4471912 1.4866709 1.5899414 1.6113210 1.6876551 1.7319472 1.7408086 1.8173268 1.8576538 1.8737993 1.9535153 1.9823104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 511.135 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.40000 0.20000 420 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265207 -3.5245396 -3.5224743 -3.5205427 -3.5180032 -3.5175671 -2.2574622 -2.2574486 -2.2566609 -2.2566599 -2.2565704 -2.2564300 -2.2562619 -2.2561490 -2.2547561 -2.2546903 -0.4066684 -0.3780878 0.0728703 0.0838738 0.1478209 0.1872157 0.2110047 0.2332861 0.2621672 0.2769045 0.2928955 0.2991152 0.3294968 0.3378531 0.3977747 0.4206514 0.4751256 0.4898936 0.7529639 0.8068445 0.8966332 0.9081566 0.9859091 1.0215770 1.0342643 1.0999161 1.2543930 1.2803012 1.3035404 1.3733577 1.4049439 1.4202681 1.4354510 1.4984461 1.5779020 1.6297619 1.7241722 1.7433592 1.7474418 1.8114238 1.8578480 1.8758101 1.9470378 1.9801467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 479.053 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.40000 0.26667 421 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265206 -3.5245390 -3.5224744 -3.5205418 -3.5180012 -3.5175684 -2.2574756 -2.2574238 -2.2566911 -2.2566539 -2.2565395 -2.2564246 -2.2562602 -2.2561668 -2.2547400 -2.2546888 -0.4041724 -0.3803852 0.0659714 0.0783004 0.1582855 0.1876318 0.2090443 0.2344341 0.2617520 0.2774527 0.2923004 0.2998611 0.3294226 0.3371640 0.4022044 0.4246388 0.4828735 0.4965834 0.7378498 0.7849049 0.8882769 0.9151396 0.9938278 1.0116422 1.0354229 1.1096363 1.2557016 1.2687250 1.3133717 1.3705132 1.3964464 1.4130201 1.4343129 1.5209378 1.5790195 1.6731944 1.7262052 1.7444507 1.7522726 1.8215443 1.8536893 1.8850682 1.9319601 1.9776188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1380.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.40000 0.33333 422 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265206 -3.5245390 -3.5224744 -3.5205419 -3.5180005 -3.5175671 -2.2574753 -2.2574227 -2.2566964 -2.2566596 -2.2565046 -2.2564160 -2.2562479 -2.2561806 -2.2546835 -2.2546539 -0.4011834 -0.3831872 0.0608885 0.0729873 0.1677395 0.1877564 0.2062737 0.2356485 0.2612320 0.2782525 0.2913559 0.3006678 0.3293541 0.3365909 0.4076140 0.4280943 0.4852295 0.5091746 0.7248378 0.7653943 0.8750549 0.9132588 1.0021639 1.0174270 1.0308653 1.1388019 1.2258268 1.2633271 1.3123379 1.3689980 1.3848061 1.4179041 1.4337403 1.5473400 1.6175029 1.6761076 1.7276061 1.7415528 1.7694193 1.8202644 1.8589752 1.9020569 1.9160052 1.9645336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 514.608 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.40000 0.40000 423 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265208 -3.5245383 -3.5224753 -3.5205420 -3.5179997 -3.5175668 -2.2574876 -2.2574286 -2.2566917 -2.2566560 -2.2564620 -2.2564183 -2.2562385 -2.2561989 -2.2546554 -2.2546251 -0.3978899 -0.3863361 0.0577115 0.0687557 0.1756495 0.1876905 0.2029330 0.2366549 0.2607556 0.2791072 0.2903561 0.3013131 0.3293079 0.3362116 0.4120395 0.4312125 0.4863058 0.5208029 0.7146018 0.7505123 0.8691393 0.8998971 0.9990335 1.0231580 1.0547046 1.1638606 1.1967272 1.2559050 1.3050720 1.3441105 1.3797287 1.4206356 1.4617564 1.5788558 1.6340260 1.6688053 1.7278681 1.7645039 1.7812692 1.8031721 1.8734622 1.8977279 1.9226419 1.9425987 1.9903873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 508.087 Mflops Seclr4(Backtransform (CPU)) : 0.020 194.526 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.40000 0.46667 424 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5265215 -3.5245392 -3.5224763 -3.5205422 -3.5180015 -3.5175661 -2.2574954 -2.2574414 -2.2567153 -2.2566640 -2.2564813 -2.2564362 -2.2562619 -2.2562353 -2.2546997 -2.2546176 -0.3947579 -0.3893906 0.0562566 0.0663664 0.1808799 0.1875121 0.2000904 0.2372233 0.2604680 0.2796838 0.2896650 0.3016710 0.3292815 0.3360233 0.4143399 0.4332666 0.4869616 0.5276091 0.7087695 0.7423110 0.8711372 0.8857025 0.9988544 1.0204027 1.0937351 1.1368988 1.2138459 1.2451251 1.3034766 1.3169303 1.3846350 1.4090273 1.5113615 1.5599202 1.6451792 1.6824915 1.7336967 1.7674119 1.7861463 1.7977566 1.8799798 1.8870766 1.9280404 1.9511285 1.9734482 1.9902183 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 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 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2121.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 514.196 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.44000 0.00000 425 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5261998 -3.5249940 -3.5220284 -3.5208573 -3.5179158 -3.5176533 -2.2574398 -2.2574261 -2.2566718 -2.2566602 -2.2566015 -2.2565132 -2.2561837 -2.2561436 -2.2547614 -2.2547528 -0.4005904 -0.3789670 0.0856704 0.0862603 0.1385349 0.1785633 0.2166506 0.2279241 0.2690469 0.2761060 0.2924476 0.2952226 0.3271458 0.3350416 0.3956697 0.3964501 0.4615749 0.4818030 0.8200430 0.8264364 0.8596257 0.8986717 0.9836673 1.0085205 1.0744785 1.1335015 1.2083964 1.2125387 1.3523165 1.3854769 1.4175251 1.4230071 1.4779652 1.5368771 1.5887955 1.6165209 1.6445240 1.6760084 1.7592295 1.7658842 1.8299236 1.9128897 1.9629492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.010 365.806 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.44000 0.06667 426 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5261987 -3.5249938 -3.5220274 -3.5208570 -3.5179154 -3.5176519 -2.2574337 -2.2573984 -2.2566550 -2.2566281 -2.2565906 -2.2564707 -2.2561528 -2.2561261 -2.2547424 -2.2547168 -0.4003107 -0.3791410 0.0828121 0.0850004 0.1414309 0.1792608 0.2165111 0.2279667 0.2689937 0.2761183 0.2924423 0.2952168 0.3271152 0.3348377 0.3938633 0.4010015 0.4632388 0.4822757 0.8000406 0.8324998 0.8634002 0.9066755 0.9867254 1.0077809 1.0599690 1.1233837 1.2052153 1.2468390 1.3399588 1.3822741 1.4150815 1.4353511 1.4812334 1.5345540 1.5615823 1.6217778 1.6518960 1.6867688 1.7624810 1.7783198 1.8276233 1.9165613 1.9601363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.44000 0.13333 427 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5261985 -3.5249942 -3.5220278 -3.5208563 -3.5179152 -3.5176526 -2.2574389 -2.2573883 -2.2566596 -2.2566410 -2.2565655 -2.2564341 -2.2561767 -2.2561383 -2.2547479 -2.2546731 -0.3994893 -0.3796651 0.0763770 0.0811109 0.1484748 0.1810428 0.2160244 0.2281150 0.2687999 0.2761667 0.2923469 0.2952358 0.3270289 0.3342875 0.3949514 0.4074287 0.4683190 0.4837081 0.7778579 0.8142145 0.8854915 0.9143544 0.9944757 1.0079312 1.0376380 1.0950304 1.2360159 1.2835721 1.3211679 1.3710824 1.4142059 1.4542081 1.4726603 1.5187660 1.5695033 1.5889400 1.6797718 1.7090796 1.7665514 1.8021176 1.8269708 1.9225486 1.9562094 1.9919335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 537.634 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.44000 0.20000 428 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5261977 -3.5249963 -3.5220280 -3.5208567 -3.5179171 -3.5176519 -2.2574411 -2.2573993 -2.2566629 -2.2566408 -2.2565597 -2.2564558 -2.2562319 -2.2561491 -2.2547389 -2.2546816 -0.3981758 -0.3805408 0.0689004 0.0756085 0.1571030 0.1832368 0.2151073 0.2284252 0.2684682 0.2763020 0.2920231 0.2954091 0.3268908 0.3335944 0.3989922 0.4140016 0.4766358 0.4863634 0.7579186 0.7912480 0.9063981 0.9088929 0.9980072 1.0178631 1.0238445 1.0744260 1.2683668 1.2873987 1.3220493 1.3733812 1.4117666 1.4287101 1.4725456 1.5218787 1.5696876 1.6056731 1.6850247 1.7368131 1.7607098 1.8176625 1.8372390 1.9239232 1.9649794 1.9707094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.44000 0.26667 429 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5261977 -3.5249967 -3.5220281 -3.5208576 -3.5179152 -3.5176531 -2.2574551 -2.2574060 -2.2566719 -2.2566451 -2.2565318 -2.2564586 -2.2562603 -2.2561710 -2.2547226 -2.2546691 -0.3964512 -0.3817624 0.0619968 0.0695979 0.1657216 0.1852421 0.2136228 0.2289310 0.2680423 0.2765635 0.2914541 0.2957653 0.3267650 0.3329543 0.4048308 0.4198176 0.4854684 0.4922880 0.7405221 0.7692625 0.8933673 0.9131318 1.0090652 1.0133708 1.0256054 1.0830406 1.2676225 1.2751566 1.3309852 1.3922583 1.3976612 1.4107050 1.4703231 1.5268819 1.5899628 1.6504453 1.6867243 1.7236279 1.7644872 1.8153933 1.8552801 1.9286402 1.9585264 1.9771863 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.44000 0.33333 430 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5261982 -3.5249955 -3.5220308 -3.5208577 -3.5179149 -3.5176523 -2.2574789 -2.2574201 -2.2566918 -2.2566659 -2.2564972 -2.2564547 -2.2562276 -2.2561879 -2.2546793 -2.2546545 -0.3944246 -0.3833070 0.0565132 0.0640523 0.1734617 0.1867471 0.2115723 0.2295555 0.2676079 0.2769019 0.2907566 0.2961991 0.3266602 0.3324711 0.4107858 0.4246435 0.4905896 0.5037608 0.7257162 0.7503161 0.8772580 0.9030532 1.0065677 1.0235537 1.0386505 1.1133530 1.2411856 1.2634308 1.3193098 1.3617570 1.4171605 1.4321412 1.4750065 1.5360473 1.6327697 1.6776865 1.6901947 1.7055913 1.7656046 1.7953873 1.8752990 1.9399023 1.9476390 1.9807834 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1235.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.44000 0.40000 431 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5261974 -3.5249955 -3.5220305 -3.5208579 -3.5179139 -3.5176517 -2.2574547 -2.2574010 -2.2567025 -2.2566222 -2.2564675 -2.2564413 -2.2562404 -2.2562106 -2.2546545 -2.2546048 -0.3922425 -0.3851121 0.0528326 0.0597813 0.1796549 0.1876856 0.2092633 0.2301382 0.2672535 0.2772376 0.2901400 0.2965799 0.3265906 0.3321805 0.4152894 0.4283817 0.4943864 0.5150441 0.7140304 0.7362848 0.8669435 0.8867698 1.0058468 1.0210504 1.0749775 1.1483760 1.2075274 1.2496290 1.3021502 1.3264725 1.4315780 1.4682110 1.4785834 1.5650263 1.6347915 1.6661444 1.7027651 1.7442399 1.7613732 1.7748760 1.8911458 1.9234274 1.9455899 1.9782287 1.9943343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1388.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.44000 0.46667 432 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5261980 -3.5249963 -3.5220307 -3.5208580 -3.5179158 -3.5176523 -2.2574470 -2.2574148 -2.2566929 -2.2566401 -2.2564703 -2.2564558 -2.2562576 -2.2562376 -2.2546897 -2.2546718 -0.3902136 -0.3869361 0.0510296 0.0574341 0.1833550 0.1880983 0.2075319 0.2304783 0.2670516 0.2774465 0.2897559 0.2967877 0.3265588 0.3320303 0.4175745 0.4305207 0.4967454 0.5219342 0.7071837 0.7288179 0.8648294 0.8733149 1.0065879 1.0192808 1.1144546 1.1546978 1.1990953 1.2283464 1.2941526 1.3023199 1.4446066 1.4573045 1.5275870 1.5726605 1.6178060 1.6491651 1.7409132 1.7517794 1.7574713 1.7800710 1.8913217 1.9067483 1.9385505 1.9609607 1.9986221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1339.486 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1506.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 502.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 359.953 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.48000 0.00000 433 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5258328 -3.5254274 -3.5216039 -3.5212109 -3.5178261 -3.5177397 -2.2574101 -2.2573454 -2.2566587 -2.2565846 -2.2565366 -2.2565044 -2.2561253 -2.2560694 -2.2547302 -2.2546763 -0.3919855 -0.3846775 0.0818560 0.0822138 0.1539809 0.1676915 0.2203913 0.2241751 0.2736350 0.2756844 0.2923971 0.2932272 0.3273934 0.3304801 0.3928504 0.3929154 0.4681185 0.4750354 0.8306222 0.8311675 0.8606619 0.8761827 0.9908340 0.9994753 1.0985218 1.1200761 1.1987088 1.2023496 1.3656515 1.3801771 1.4352796 1.4584409 1.4825662 1.5391742 1.6101843 1.6205030 1.6208765 1.6476444 1.7435786 1.7561644 1.8524634 1.8980298 1.9931277 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1265.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 371.706 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.48000 0.06667 434 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5258326 -3.5254289 -3.5216051 -3.5212134 -3.5178284 -3.5177401 -2.2574285 -2.2574135 -2.2566820 -2.2566582 -2.2565790 -2.2565352 -2.2561707 -2.2561631 -2.2547586 -2.2547384 -0.3918399 -0.3846851 0.0797481 0.0805764 0.1559069 0.1689298 0.2202841 0.2241186 0.2735570 0.2756544 0.2923362 0.2931611 0.3272931 0.3303113 0.3932452 0.3956340 0.4693497 0.4758819 0.8114333 0.8229679 0.8741651 0.8895578 0.9921974 0.9996321 1.0807105 1.1027365 1.2137842 1.2287212 1.3542274 1.3701832 1.4455536 1.4665325 1.4861976 1.5397336 1.5751845 1.5902944 1.6528134 1.6696023 1.7527462 1.7566773 1.8572111 1.9027084 1.9884783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 537.634 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.48000 0.13333 435 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5258325 -3.5254288 -3.5216052 -3.5212136 -3.5178277 -3.5177393 -2.2574283 -2.2574145 -2.2566834 -2.2566630 -2.2565444 -2.2565000 -2.2561687 -2.2561636 -2.2546970 -2.2546801 -0.3914168 -0.3847149 0.0744553 0.0760845 0.1608532 0.1721577 0.2199615 0.2239848 0.2733649 0.2755959 0.2921777 0.2930355 0.3271003 0.3299234 0.3966713 0.4009055 0.4731279 0.4784791 0.7880401 0.8004142 0.8965843 0.9068462 0.9972751 1.0010200 1.0522356 1.0721953 1.2509702 1.2680668 1.3353522 1.3525693 1.4537126 1.4647840 1.5013878 1.5450724 1.5511386 1.5628261 1.6623783 1.6931295 1.7636706 1.7765849 1.8702196 1.9151866 1.9736183 1.9910586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1796.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 523.965 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.48000 0.20000 436 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5258326 -3.5254282 -3.5216060 -3.5212133 -3.5178281 -3.5177405 -2.2574438 -2.2573906 -2.2566686 -2.2566539 -2.2565314 -2.2564528 -2.2561912 -2.2561854 -2.2547281 -2.2547182 -0.3907575 -0.3847927 0.0677230 0.0699978 0.1671861 0.1763097 0.2193632 0.2237795 0.2730871 0.2755234 0.2919017 0.2929247 0.3268606 0.3294428 0.4023488 0.4075262 0.4794784 0.4829115 0.7661344 0.7773992 0.9104817 0.9115377 1.0050518 1.0101273 1.0324630 1.0511862 1.2793700 1.2878130 1.3315318 1.3507437 1.4364828 1.4395029 1.5088635 1.5423370 1.5670604 1.5825605 1.6588663 1.6941183 1.7785183 1.7970530 1.8861628 1.9284324 1.9612920 1.9697067 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.48000 0.26667 437 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5258318 -3.5254292 -3.5216061 -3.5212142 -3.5178276 -3.5177405 -2.2574553 -2.2573991 -2.2566697 -2.2566421 -2.2564972 -2.2564627 -2.2562543 -2.2561772 -2.2547214 -2.2546652 -0.3899252 -0.3849549 0.0610373 0.0636157 0.1735832 0.1804123 0.2184515 0.2235449 0.2727711 0.2754672 0.2915657 0.2929067 0.3266340 0.3290190 0.4089699 0.4142197 0.4875976 0.4896642 0.7467000 0.7563540 0.9001048 0.9075042 1.0126846 1.0182620 1.0334500 1.0572074 1.2734873 1.2775684 1.3432469 1.3651299 1.4179682 1.4231088 1.5110767 1.5401567 1.6067805 1.6274214 1.6518814 1.6807901 1.7786428 1.7962220 1.9010833 1.9335758 1.9676219 1.9751698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 411.687 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16000 0.48000 0.33333 438 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5258316 -3.5254294 -3.5216067 -3.5212146 -3.5178271 -3.5177394 -2.2574287 -2.2574071 -2.2566299 -2.2566252 -2.2564815 -2.2564577 -2.2562278 -2.2562035 -2.2546505 -2.2546380 -0.3889990 -0.3852366 0.0553932 0.0579567 0.1792007 0.1838336 0.2172859 0.2233302 0.2724849 0.2754384 0.2912395 0.2929650 0.3264386 0.3287148 0.4150723 0.4199628 0.4952171 0.4993791 0.7302693 0.7384994 0.8831750 0.8922624 1.0121518 1.0180255 1.0617190 1.0869944 1.2528632 1.2600753 1.3252265 1.3411702 1.4448759 1.4466245 1.5180548 1.5390558 1.6389511 1.6566897 1.6618804 1.6787564 1.7602049 1.7744021 1.9164273 1.9423285 1.9725217 1.9905194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1372.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 499.014 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.48000 0.40000 439 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5258319 -3.5254295 -3.5216070 -3.5212148 -3.5178271 -3.5177392 -2.2574332 -2.2574133 -2.2566348 -2.2566279 -2.2564721 -2.2564646 -2.2562501 -2.2562174 -2.2546397 -2.2546284 -0.3880713 -0.3856593 0.0513892 0.0537563 0.1834374 0.1862342 0.2161050 0.2231672 0.2722633 0.2754266 0.2909884 0.2930416 0.3263175 0.3285135 0.4195030 0.4241404 0.5019688 0.5088337 0.7176922 0.7252225 0.8692599 0.8761075 1.0121975 1.0173387 1.0986457 1.1238335 1.2242632 1.2390022 1.3013111 1.3098510 1.4763617 1.4881089 1.5227333 1.5503625 1.6248594 1.6319501 1.7089726 1.7220548 1.7434872 1.7508173 1.9244389 1.9404791 1.9574863 1.9784351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 617.284 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.500 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.16000 0.48000 0.46667 440 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5258332 -3.5254303 -3.5216074 -3.5212150 -3.5178281 -3.5177399 -2.2574379 -2.2574368 -2.2566390 -2.2566326 -2.2564845 -2.2564810 -2.2562539 -2.2562472 -2.2546714 -2.2546701 -0.3872784 -0.3861758 0.0493332 0.0515173 0.1857625 0.1874548 0.2153222 0.2230755 0.2721419 0.2754240 0.2908413 0.2930853 0.3262585 0.3283999 0.4217598 0.4263438 0.5061781 0.5147082 0.7105781 0.7180564 0.8626830 0.8654850 1.0127466 1.0169167 1.1369420 1.1566920 1.1942864 1.2104343 1.2891707 1.2919339 1.4951504 1.5083721 1.5429379 1.5764938 1.5908427 1.6093929 1.7193588 1.7257915 1.7601273 1.7701959 1.9063380 1.9132344 1.9583990 1.9649504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 537.634 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.20000 0.00000 441 MATRIX SIZE 500 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5274154 -3.5243369 -3.5226406 -3.5196535 -3.5183114 -3.5172648 -2.2576818 -2.2575242 -2.2567619 -2.2566907 -2.2565464 -2.2563256 -2.2561675 -2.2560466 -2.2548428 -2.2548335 -0.4499644 -0.3735290 0.0606278 0.1364288 0.1713599 0.1775922 0.2028097 0.2312290 0.2450729 0.2926283 0.2926847 0.3142753 0.3445546 0.3505954 0.4288673 0.4719846 0.4767083 0.4770147 0.7704873 0.8171905 0.8536753 0.9804186 0.9887011 1.0209971 1.0592274 1.0725274 1.1443580 1.2024095 1.3415269 1.3537295 1.4267492 1.4309779 1.4575613 1.4658696 1.4831650 1.5509302 1.6309017 1.7067591 1.7272921 1.7814079 1.8224899 1.8364437 1.9749506 1.9901566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 508.087 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.226 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.20000 0.06667 442 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5274164 -3.5243385 -3.5226411 -3.5196535 -3.5183126 -3.5172650 -2.2577076 -2.2575469 -2.2567398 -2.2566746 -2.2564873 -2.2563717 -2.2562202 -2.2560542 -2.2548823 -2.2548327 -0.4492840 -0.3745461 0.0615616 0.1353281 0.1717373 0.1773727 0.2027127 0.2309059 0.2464193 0.2922394 0.2943725 0.3142950 0.3445600 0.3505840 0.4285555 0.4575640 0.4750102 0.4920040 0.7751543 0.8130566 0.8550244 0.9742372 0.9894298 1.0142293 1.0580000 1.0797224 1.1536269 1.2003761 1.3344866 1.3438398 1.4042044 1.4185249 1.4729928 1.4923223 1.5077720 1.5527329 1.6292129 1.6798887 1.7551051 1.7679602 1.8136902 1.8365911 1.9654886 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.276 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.20000 0.13333 443 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5274164 -3.5243385 -3.5226386 -3.5196522 -3.5183131 -3.5172648 -2.2576989 -2.2575105 -2.2567265 -2.2566436 -2.2564772 -2.2563617 -2.2561969 -2.2560862 -2.2549193 -2.2548088 -0.4472605 -0.3775140 0.0642903 0.1322455 0.1728274 0.1767464 0.2024483 0.2303250 0.2494703 0.2932422 0.2974898 0.3143457 0.3445636 0.3505718 0.4275405 0.4425620 0.4705229 0.5084685 0.7885806 0.8024751 0.8576024 0.9608180 0.9916070 1.0018075 1.0544530 1.0901633 1.1773320 1.1965785 1.2923493 1.3362049 1.3972349 1.4090709 1.4923152 1.5334181 1.5501485 1.5608701 1.6247990 1.6509724 1.7301415 1.7878616 1.8084321 1.8227719 1.9821539 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2033.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 650.794 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.20000 0.20000 444 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5274169 -3.5243380 -3.5226375 -3.5196517 -3.5183112 -3.5172634 -2.2577124 -2.2575863 -2.2567654 -2.2566286 -2.2564343 -2.2562898 -2.2561783 -2.2560741 -2.2549213 -2.2547529 -0.4439504 -0.3822021 0.0686005 0.1277047 0.1745062 0.1757347 0.2020158 0.2298830 0.2524520 0.2953387 0.3024602 0.3144311 0.3445852 0.3505116 0.4256995 0.4301138 0.4647032 0.5225430 0.7892172 0.8092722 0.8585039 0.9475096 0.9920280 0.9951955 1.0489071 1.0923130 1.1867370 1.2118682 1.2437875 1.3254212 1.4037446 1.4176391 1.5182053 1.5556315 1.5758276 1.5822619 1.6194056 1.6469791 1.6869349 1.7752304 1.8104278 1.8388246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 505.051 Mflops Seclr4(Backtransform (CPU)) : 0.020 184.375 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.20000 0.26667 445 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5274169 -3.5243380 -3.5226379 -3.5196527 -3.5183114 -3.5172638 -2.2577139 -2.2576093 -2.2567675 -2.2566421 -2.2564152 -2.2563113 -2.2561833 -2.2561282 -2.2549208 -2.2547769 -0.4394537 -0.3882607 0.0741808 0.1222089 0.1744612 0.1765438 0.2014312 0.2296557 0.2543125 0.2978547 0.3091252 0.3145242 0.3445905 0.3504226 0.4211526 0.4229622 0.4591582 0.5323463 0.7776218 0.8352422 0.8544367 0.9391378 0.9880749 1.0000192 1.0420062 1.0861776 1.1677970 1.1948544 1.2488024 1.3361242 1.4023920 1.4420988 1.5438212 1.5687476 1.5710784 1.5872792 1.6164132 1.6488457 1.6843629 1.7567903 1.8135203 1.8573278 1.9870136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1439.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1439.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 523.451 Mflops Seclr4(Backtransform (CPU)) : 0.010 377.653 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.20000 0.33333 446 MATRIX SIZE 506 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5274194 -3.5243425 -3.5226380 -3.5196520 -3.5183107 -3.5172639 -2.2577323 -2.2576537 -2.2568152 -2.2567565 -2.2564520 -2.2563745 -2.2562653 -2.2561842 -2.2548233 -2.2547663 -0.4339320 -0.3952562 0.0806599 0.1160919 0.1731398 0.1786312 0.2007573 0.2295941 0.2550584 0.3002851 0.3146192 0.3159451 0.3446179 0.3503278 0.4162774 0.4196622 0.4549472 0.5367223 0.7713937 0.8440797 0.8640132 0.9373415 0.9904432 1.0051968 1.0353049 1.0763767 1.1407806 1.1484800 1.2877738 1.3659703 1.4042215 1.4588328 1.5369879 1.5624415 1.5798027 1.5889275 1.6194649 1.6238556 1.7295830 1.7647349 1.7989270 1.8596819 1.9671054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1287.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 490.620 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.20000 0.40000 447 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5274185 -3.5243429 -3.5226379 -3.5196538 -3.5183107 -3.5172632 -2.2577215 -2.2576669 -2.2568236 -2.2567682 -2.2564149 -2.2563447 -2.2562603 -2.2562453 -2.2547962 -2.2547433 -0.4276818 -0.4026444 0.0876389 0.1095663 0.1720535 0.1804091 0.2001243 0.2296017 0.2551850 0.3022760 0.3147022 0.3210330 0.3446031 0.3502456 0.4151177 0.4166623 0.4523476 0.5365523 0.7716835 0.8305014 0.8918080 0.9393318 0.9981190 1.0070675 1.0338028 1.0660676 1.1074986 1.1152830 1.3255568 1.4052775 1.4077009 1.4613119 1.5208474 1.5306948 1.5561858 1.6072831 1.6237355 1.6575009 1.7439087 1.7779670 1.8014583 1.8337031 1.9784758 1.9943712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2184.942 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 529.683 Mflops Seclr4(Backtransform (CPU)) : 0.020 193.548 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.20000 0.46667 448 MATRIX SIZE 508 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5274195 -3.5243429 -3.5226387 -3.5196538 -3.5183124 -3.5172617 -2.2577159 -2.2576768 -2.2568347 -2.2567828 -2.2563972 -2.2563806 -2.2563150 -2.2562488 -2.2548159 -2.2547093 -0.4216954 -0.4092487 0.0945209 0.1029829 0.1714263 0.1814516 0.1997260 0.2296196 0.2551260 0.3034033 0.3147615 0.3235275 0.3446078 0.3501954 0.4148778 0.4156755 0.4511608 0.5349295 0.7753606 0.8197586 0.9111915 0.9413054 1.0035384 1.0068237 1.0419864 1.0575514 1.0770054 1.0997465 1.3543703 1.4105388 1.4405307 1.4585247 1.4961168 1.5110687 1.5343240 1.6037952 1.6560562 1.7046202 1.7192330 1.7563836 1.8199089 1.8300531 1.9652877 1.9964289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 555.556 Mflops Seclr4(Backtransform (CPU)) : 0.010 368.750 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.24000 0.00000 449 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5274358 -3.5238563 -3.5231269 -3.5196433 -3.5182588 -3.5173154 -2.2576301 -2.2575811 -2.2567643 -2.2567003 -2.2565188 -2.2563082 -2.2562144 -2.2560422 -2.2548562 -2.2548149 -0.4421022 -0.3714904 0.0718174 0.1276953 0.1551708 0.1830115 0.2051594 0.2361091 0.2405094 0.2849891 0.2926588 0.3086496 0.3434476 0.3468168 0.4287560 0.4542597 0.4640168 0.4764806 0.7627289 0.8148231 0.8587970 0.9939497 0.9966473 1.0237965 1.0643995 1.0809203 1.1311136 1.2232517 1.3596301 1.3676102 1.3954894 1.4389979 1.4578513 1.4680060 1.5047878 1.5772212 1.6247320 1.7159875 1.7285835 1.7875604 1.7957204 1.8407250 1.9849673 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 484.813 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.24000 0.06667 450 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5274369 -3.5238572 -3.5231275 -3.5196433 -3.5182599 -3.5173160 -2.2576417 -2.2575908 -2.2567899 -2.2567064 -2.2565525 -2.2563427 -2.2562526 -2.2560574 -2.2548738 -2.2548326 -0.4414585 -0.3724034 0.0723733 0.1266765 0.1559033 0.1827267 0.2047755 0.2352118 0.2425410 0.2849089 0.2937761 0.3087066 0.3434582 0.3468041 0.4280162 0.4454612 0.4653161 0.4840151 0.7665224 0.8138774 0.8569094 0.9753484 0.9978274 1.0322995 1.0669966 1.0825060 1.1410507 1.2201048 1.3314149 1.3548885 1.4108180 1.4271420 1.4660682 1.4951242 1.5199206 1.5790591 1.6217915 1.6984426 1.7439102 1.7543935 1.8201557 1.8442019 1.9625903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1422.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1600.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 517.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 374.674 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.24000 0.13333 451 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5274378 -3.5238580 -3.5231258 -3.5196427 -3.5182612 -3.5173153 -2.2576631 -2.2575817 -2.2567791 -2.2566969 -2.2565573 -2.2563219 -2.2562650 -2.2560988 -2.2549291 -2.2548186 -0.4395449 -0.3750730 0.0740059 0.1239097 0.1579924 0.1818996 0.2036385 0.2342284 0.2463042 0.2853584 0.2966202 0.3089013 0.3434915 0.3467756 0.4254803 0.4339461 0.4631307 0.4984832 0.7761427 0.8110122 0.8528403 0.9504044 0.9949711 1.0391422 1.0692899 1.0900516 1.1653032 1.2114515 1.2850254 1.3341384 1.4047778 1.4383632 1.4980921 1.5268562 1.5479564 1.5905047 1.6181067 1.6784164 1.7042132 1.7743411 1.8249744 1.8460242 1.9626682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 517.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.276 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.24000 0.20000 452 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5274372 -3.5238575 -3.5231252 -3.5196421 -3.5182587 -3.5173144 -2.2576596 -2.2575739 -2.2567525 -2.2566833 -2.2564603 -2.2562832 -2.2562415 -2.2560826 -2.2549048 -2.2547367 -0.4364176 -0.3793049 0.0766070 0.1200055 0.1612049 0.1806182 0.2017441 0.2337683 0.2496968 0.2871548 0.3004372 0.3093530 0.3435674 0.3467158 0.4200243 0.4263209 0.4597834 0.5127718 0.7816528 0.8135153 0.8484683 0.9307163 0.9933765 1.0432393 1.0646381 1.0984395 1.1891006 1.1995777 1.2413480 1.3210431 1.4053304 1.4524493 1.5314993 1.5485114 1.5655293 1.6118176 1.6298818 1.6586236 1.6707080 1.7886246 1.8031522 1.8629588 1.9800742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2146.460 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1287.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 780.531 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.20000 0.24000 0.26667 453 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5274383 -3.5238587 -3.5231254 -3.5196426 -3.5182590 -3.5173161 -2.2576605 -2.2575610 -2.2567711 -2.2567315 -2.2564720 -2.2563511 -2.2562958 -2.2561517 -2.2549036 -2.2547643 -0.4321764 -0.3848041 0.0799991 0.1155175 0.1652667 0.1790667 0.1990853 0.2336817 0.2516868 0.2902196 0.3041135 0.3104702 0.3436335 0.3466295 0.4139504 0.4219038 0.4567766 0.5242934 0.7734284 0.8305411 0.8429445 0.9216984 0.9949981 1.0475109 1.0558520 1.0978529 1.1633056 1.1984092 1.2284572 1.3373921 1.4061099 1.4653962 1.5373666 1.5639131 1.5814294 1.6274043 1.6322323 1.6422668 1.6849953 1.7670905 1.8192763 1.8721807 1.9798299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1422.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1422.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 517.269 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.24000 0.33333 454 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5274382 -3.5238600 -3.5231250 -3.5196429 -3.5182591 -3.5173142 -2.2576615 -2.2575558 -2.2567703 -2.2567502 -2.2564380 -2.2563515 -2.2562763 -2.2562172 -2.2547853 -2.2547218 -0.4269778 -0.3911934 0.0839358 0.1108628 0.1698377 0.1776241 0.1957019 0.2337999 0.2523433 0.2937461 0.3061062 0.3127871 0.3436885 0.3465469 0.4098634 0.4194389 0.4546427 0.5315171 0.7632111 0.8274305 0.8603457 0.9238859 1.0005869 1.0423773 1.0535102 1.0888578 1.1313761 1.1595983 1.2626789 1.3737748 1.4085919 1.4644482 1.5187572 1.5696819 1.5962672 1.6228677 1.6284713 1.6567131 1.7162971 1.7774984 1.8177254 1.8708991 1.9619013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1807.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 511.135 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.24000 0.40000 455 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5274380 -3.5238603 -3.5231239 -3.5196434 -3.5182578 -3.5173140 -2.2576568 -2.2575969 -2.2567947 -2.2567408 -2.2563917 -2.2563372 -2.2562430 -2.2562178 -2.2547640 -2.2547000 -0.4211013 -0.3979924 0.0880270 0.1063950 0.1737467 0.1774405 0.1917025 0.2339855 0.2523086 0.2968477 0.3065881 0.3150554 0.3437066 0.3464734 0.4070567 0.4196864 0.4533583 0.5343275 0.7572751 0.8149570 0.8870289 0.9312393 1.0111415 1.0265966 1.0578646 1.0764954 1.1012697 1.1315431 1.2983144 1.4066627 1.4230849 1.4478182 1.4980549 1.5578770 1.5829115 1.6193516 1.6482400 1.6911181 1.7504753 1.7819352 1.8159726 1.8469430 1.9617492 1.9993287 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1066.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1600.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 517.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.24000 0.46667 456 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5274396 -3.5238598 -3.5231240 -3.5196434 -3.5182592 -3.5173135 -2.2576532 -2.2575906 -2.2567850 -2.2567599 -2.2564011 -2.2563481 -2.2563142 -2.2561846 -2.2547909 -2.2547109 -0.4154502 -0.4041458 0.0913240 0.1029511 0.1743807 0.1807355 0.1875918 0.2341070 0.2521386 0.2987401 0.3065355 0.3161832 0.3437049 0.3464311 0.4054170 0.4210675 0.4527734 0.5345750 0.7556349 0.8064340 0.9075417 0.9359417 1.0128372 1.0274110 1.0515107 1.0706708 1.0802517 1.1181472 1.3276591 1.4060143 1.4278348 1.4708540 1.4868694 1.5207930 1.5739827 1.6143509 1.6881775 1.7277838 1.7497052 1.7694239 1.8186644 1.8285960 1.9678127 1.9959767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 544.112 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.28000 0.00000 457 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5273940 -3.5236206 -3.5233719 -3.5196932 -3.5181986 -3.5173738 -2.2575845 -2.2575401 -2.2567677 -2.2567221 -2.2565511 -2.2562865 -2.2562729 -2.2560528 -2.2548324 -2.2547975 -0.4333098 -0.3698821 0.0846085 0.1180924 0.1371658 0.1883258 0.2073809 0.2368721 0.2421404 0.2789087 0.2922779 0.3030392 0.3425364 0.3431837 0.4280276 0.4353245 0.4538839 0.4753765 0.7601651 0.8095057 0.8603339 0.9720726 1.0070109 1.0196970 1.0833223 1.1102598 1.1330487 1.2559868 1.3556298 1.3592873 1.3755479 1.4396134 1.4720171 1.4738332 1.5400213 1.6077879 1.6211091 1.6907986 1.7477096 1.7798205 1.7910480 1.8695501 1.9814471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.180 707.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.28000 0.06667 458 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273945 -3.5236201 -3.5233725 -3.5196932 -3.5182001 -3.5173734 -2.2575958 -2.2575475 -2.2567581 -2.2567150 -2.2565573 -2.2563186 -2.2562707 -2.2560720 -2.2548735 -2.2548092 -0.4327129 -0.3706713 0.0844452 0.1170647 0.1385647 0.1879917 0.2068672 0.2368286 0.2432663 0.2788330 0.2930856 0.3031756 0.3425245 0.3432159 0.4266136 0.4297917 0.4583487 0.4781437 0.7619473 0.8120683 0.8560112 0.9584551 1.0042759 1.0304825 1.0840889 1.1107696 1.1430614 1.2523954 1.3083575 1.3685018 1.4087681 1.4226378 1.4592050 1.5143986 1.5420634 1.6029230 1.6294580 1.6917213 1.7283302 1.7652274 1.8195239 1.8754152 1.9601545 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 342.181 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.226 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.28000 0.13333 459 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273944 -3.5236196 -3.5233717 -3.5196921 -3.5181999 -3.5173730 -2.2575787 -2.2575272 -2.2567828 -2.2567082 -2.2565623 -2.2563167 -2.2562346 -2.2560814 -2.2548980 -2.2547556 -0.4309405 -0.3729855 0.0840679 0.1144932 0.1422777 0.1870184 0.2053324 0.2369250 0.2458574 0.2790599 0.2951118 0.3036537 0.3424971 0.3433167 0.4185218 0.4263997 0.4610762 0.4880069 0.7660382 0.8191500 0.8452378 0.9338464 1.0000027 1.0490506 1.0832381 1.1120639 1.1653680 1.2419801 1.2677397 1.3444163 1.4052628 1.4528276 1.4801526 1.5360290 1.5519328 1.6146009 1.6403296 1.6739184 1.7144337 1.7630514 1.8313514 1.8885650 1.9428195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1156.941 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.188 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.28000 0.20000 460 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273954 -3.5236192 -3.5233718 -3.5196924 -3.5181987 -3.5173742 -2.2575813 -2.2575379 -2.2567627 -2.2567290 -2.2565658 -2.2563222 -2.2562817 -2.2561261 -2.2548879 -2.2547288 -0.4280485 -0.3766725 0.0837220 0.1112040 0.1475400 0.1854833 0.2027700 0.2372977 0.2484366 0.2803969 0.2973739 0.3047187 0.3424330 0.3434371 0.4107145 0.4238541 0.4603598 0.5015281 0.7683612 0.8250977 0.8373903 0.9127196 0.9987361 1.0615750 1.0814460 1.1112553 1.1840597 1.2209976 1.2428959 1.3279116 1.3985101 1.4779470 1.5127618 1.5322447 1.5766374 1.6189921 1.6616042 1.6650752 1.7077850 1.7773171 1.8069067 1.9035753 1.9496773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1422.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1280.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 487.711 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.28000 0.26667 461 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273957 -3.5236184 -3.5233741 -3.5196927 -3.5181990 -3.5173736 -2.2576090 -2.2575378 -2.2567666 -2.2567316 -2.2564851 -2.2563607 -2.2562558 -2.2561751 -2.2548206 -2.2547382 -0.4241350 -0.3814955 0.0836393 0.1077810 0.1538156 0.1836115 0.1991956 0.2378870 0.2498884 0.2831385 0.2987926 0.3065795 0.3423622 0.3435064 0.4055812 0.4217145 0.4589047 0.5144403 0.7635403 0.8182017 0.8465065 0.9044287 1.0009256 1.0576177 1.0811835 1.1064804 1.1867151 1.2015761 1.2249505 1.3467100 1.3953510 1.4793676 1.5060378 1.5629611 1.5983052 1.6164275 1.6765680 1.6857343 1.7043257 1.7801786 1.8030783 1.9085223 1.9517543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2133.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1422.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 487.711 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.28000 0.33333 462 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273957 -3.5236188 -3.5233746 -3.5196927 -3.5181992 -3.5173729 -2.2576051 -2.2575476 -2.2567748 -2.2567401 -2.2564546 -2.2563733 -2.2562610 -2.2562125 -2.2547672 -2.2547112 -0.4193519 -0.3871435 0.0839101 0.1046245 0.1606951 0.1817373 0.1946695 0.2385836 0.2501131 0.2867536 0.2990352 0.3086609 0.3422851 0.3434804 0.4025252 0.4213918 0.4576609 0.5244872 0.7528496 0.8084203 0.8609805 0.9114989 1.0062364 1.0414495 1.0731166 1.1057099 1.1559469 1.1896566 1.2394317 1.3866267 1.3954430 1.4595229 1.4848390 1.5901021 1.6160147 1.6357646 1.6713290 1.6983697 1.7128557 1.7952300 1.8169020 1.8993489 1.9411916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 571.271 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.28000 0.40000 463 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273949 -3.5236180 -3.5233740 -3.5196925 -3.5181978 -3.5173725 -2.2575852 -2.2574855 -2.2567140 -2.2567098 -2.2564157 -2.2563223 -2.2562211 -2.2562105 -2.2547237 -2.2546653 -0.4139581 -0.3932097 0.0844187 0.1021134 0.1677708 0.1801931 0.1893546 0.2392487 0.2497080 0.2904775 0.2982646 0.3101614 0.3422349 0.3433838 0.4004694 0.4232686 0.4568569 0.5306207 0.7429850 0.7981501 0.8796565 0.9224565 1.0131545 1.0253453 1.0640785 1.0966221 1.1294911 1.1794418 1.2689219 1.3906564 1.4323745 1.4377236 1.4657254 1.5859738 1.6204346 1.6597838 1.6644408 1.7252655 1.7434278 1.7988543 1.8212984 1.8770646 1.9399385 1.9873181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 362.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20000 0.28000 0.46667 464 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273949 -3.5236187 -3.5233741 -3.5196929 -3.5181987 -3.5173711 -2.2575506 -2.2574894 -2.2567368 -2.2567310 -2.2563713 -2.2563373 -2.2562873 -2.2562366 -2.2547177 -2.2546671 -0.4087545 -0.3987807 0.0848433 0.1006703 0.1743284 0.1790357 0.1840175 0.2396643 0.2492916 0.2937054 0.2966208 0.3108660 0.3422093 0.3432930 0.3992725 0.4253618 0.4564759 0.5331665 0.7377225 0.7915533 0.8987116 0.9226991 1.0087036 1.0374917 1.0583194 1.0671155 1.1259613 1.1734641 1.2960603 1.3781645 1.4182580 1.4530995 1.4912682 1.5424168 1.6284316 1.6488016 1.7095016 1.7552365 1.7621780 1.7789994 1.8204979 1.8431347 1.9631792 1.9899181 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1364.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1534.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 496.014 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.32000 0.00000 465 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5272886 -3.5241114 -3.5228887 -3.5198019 -3.5181315 -3.5174386 -2.2574837 -2.2574831 -2.2566779 -2.2566362 -2.2565684 -2.2563051 -2.2562021 -2.2560568 -2.2547680 -2.2547445 -0.4238658 -0.3690738 0.0987016 0.1081766 0.1196494 0.1924113 0.2096581 0.2336662 0.2489815 0.2744221 0.2915212 0.2978899 0.3380460 0.3433133 0.4201150 0.4237351 0.4456869 0.4733941 0.7632803 0.8036060 0.8567616 0.9465011 1.0128178 1.0222534 1.0783075 1.1375420 1.1690320 1.2883818 1.3342676 1.3366076 1.3924060 1.4370668 1.4828275 1.4845673 1.5769999 1.6084422 1.6370091 1.6918405 1.7238685 1.7671771 1.8350032 1.8943101 1.9447999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1553.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.32000 0.06667 466 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272891 -3.5241125 -3.5228893 -3.5198019 -3.5181325 -3.5174383 -2.2575062 -2.2574805 -2.2566823 -2.2566440 -2.2565751 -2.2563161 -2.2562453 -2.2560736 -2.2547883 -2.2547513 -0.4233286 -0.3697223 0.0964072 0.1070606 0.1230855 0.1920464 0.2091233 0.2342096 0.2493291 0.2743736 0.2920228 0.2981018 0.3380342 0.3433377 0.4152332 0.4236804 0.4512352 0.4742046 0.7618856 0.8097316 0.8505698 0.9405006 1.0138143 1.0201640 1.0819074 1.1428837 1.1716310 1.2747159 1.3045306 1.3775074 1.3888814 1.4277321 1.4636769 1.5152998 1.5774349 1.6124572 1.6507480 1.6769561 1.7178087 1.7811209 1.8353406 1.9011325 1.9383188 1.9969132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1796.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 523.965 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.32000 0.13333 467 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272902 -3.5241128 -3.5228898 -3.5198009 -3.5181334 -3.5174386 -2.2574925 -2.2574765 -2.2567069 -2.2566704 -2.2565743 -2.2563844 -2.2562440 -2.2561068 -2.2548611 -2.2547060 -0.4217346 -0.3716301 0.0915784 0.1049713 0.1302330 0.1909620 0.2075235 0.2356376 0.2501799 0.2745278 0.2931732 0.2988349 0.3380060 0.3433887 0.4078163 0.4226386 0.4594079 0.4788821 0.7597335 0.8249886 0.8353312 0.9227277 1.0060819 1.0354261 1.0829251 1.1437194 1.1835924 1.2557796 1.2853186 1.3598603 1.4048285 1.4347426 1.4803834 1.5146553 1.5971372 1.6173343 1.6566897 1.6785088 1.7224733 1.7848205 1.8388211 1.9090114 1.9287618 1.9836175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1287.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 505.050 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.32000 0.20000 468 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272908 -3.5241122 -3.5228911 -3.5198012 -3.5181335 -3.5174393 -2.2575052 -2.2574812 -2.2567414 -2.2567151 -2.2565939 -2.2563845 -2.2562584 -2.2561557 -2.2548666 -2.2547264 -0.4191399 -0.3746877 0.0866176 0.1024420 0.1385197 0.1892507 0.2048415 0.2375135 0.2509389 0.2754989 0.2941427 0.3002823 0.3379545 0.3433600 0.4023308 0.4212862 0.4624833 0.4901733 0.7578820 0.8164491 0.8448881 0.9011644 1.0040417 1.0529155 1.0760210 1.1334510 1.1943740 1.2504410 1.2672225 1.3412244 1.3944450 1.4723870 1.4878180 1.5199669 1.5945795 1.6229512 1.6824531 1.7081978 1.7347034 1.7784288 1.8192503 1.9100275 1.9406520 1.9863182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.32000 0.26667 469 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272899 -3.5241120 -3.5228918 -3.5198014 -3.5181326 -3.5174384 -2.2575058 -2.2574721 -2.2567278 -2.2567189 -2.2565399 -2.2563763 -2.2562491 -2.2561622 -2.2547758 -2.2547073 -0.4156400 -0.3787192 0.0824732 0.0997371 0.1471319 0.1871848 0.2011008 0.2394885 0.2509865 0.2776008 0.2944141 0.3022352 0.3378891 0.3431841 0.3993379 0.4207091 0.4627499 0.5039019 0.7533897 0.8001886 0.8588700 0.8925985 1.0053463 1.0550594 1.0655262 1.1321792 1.1998031 1.2213773 1.2626536 1.3590893 1.3867499 1.4675515 1.4745305 1.5601577 1.5998824 1.6419118 1.7022046 1.7374437 1.7464959 1.7819989 1.7958073 1.9120859 1.9459358 1.9895614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 484.813 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.32000 0.33333 470 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272902 -3.5241124 -3.5228923 -3.5198015 -3.5181328 -3.5174378 -2.2575383 -2.2574600 -2.2567358 -2.2567180 -2.2564763 -2.2563809 -2.2562863 -2.2562136 -2.2547278 -2.2546871 -0.4113802 -0.3834888 0.0794359 0.0972120 0.1556540 0.1851521 0.1963935 0.2414216 0.2501682 0.2805149 0.2939214 0.3040512 0.3378312 0.3428862 0.3978112 0.4219598 0.4624767 0.5163718 0.7432002 0.7892056 0.8605614 0.9063914 1.0061631 1.0364457 1.0632693 1.1402137 1.1771576 1.2187404 1.2553899 1.3800131 1.4026609 1.4421029 1.4521726 1.6012418 1.6345018 1.6599907 1.6880794 1.7308126 1.7699197 1.8023192 1.8078531 1.9076026 1.9376165 1.9847131 1.9956360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1807.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.32000 0.40000 471 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272907 -3.5241119 -3.5228925 -3.5198014 -3.5181307 -3.5174381 -2.2575598 -2.2574556 -2.2567353 -2.2567238 -2.2564391 -2.2563744 -2.2562594 -2.2562445 -2.2547069 -2.2546652 -0.4065966 -0.3886711 0.0775188 0.0952419 0.1636031 0.1835457 0.1910513 0.2433166 0.2487582 0.2836012 0.2927718 0.3053259 0.3377875 0.3425944 0.3967105 0.4247537 0.4622907 0.5256113 0.7312957 0.7814753 0.8685059 0.9155456 1.0054672 1.0320977 1.0582652 1.1188613 1.1700898 1.2327764 1.2528036 1.3698322 1.4153594 1.4333238 1.4563027 1.6058069 1.6632265 1.6840588 1.6961365 1.7151850 1.7961403 1.8050547 1.8191060 1.9113708 1.9252017 1.9698672 1.9803168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 702.811 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.32000 0.46667 472 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272903 -3.5241128 -3.5228925 -3.5198012 -3.5181324 -3.5174362 -2.2575632 -2.2574558 -2.2567440 -2.2567352 -2.2564122 -2.2563788 -2.2562678 -2.2562517 -2.2547246 -2.2546615 -0.4019756 -0.3935107 0.0766133 0.0941566 0.1696624 0.1826613 0.1863108 0.2451891 0.2470331 0.2860454 0.2913694 0.3059693 0.3377667 0.3424174 0.3960024 0.4270786 0.4622616 0.5304580 0.7238027 0.7768045 0.8847355 0.9055988 1.0114361 1.0418294 1.0556653 1.0836035 1.1755641 1.2359415 1.2649981 1.3525979 1.4052453 1.4239985 1.5094491 1.5622728 1.6817391 1.6972222 1.7249020 1.7375444 1.7738718 1.7898869 1.8389097 1.8865313 1.9525294 1.9684047 1.9782625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 494 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 494 128 allocate hpanel 0.5 MB dimensions 494 128 allocate spanelus 0.5 MB dimensions 494 128 allocate slen 0.5 MB dimensions 494 128 allocate x2 0.5 MB dimensions 494 128 allocate legendre 6.3 MB dimensions 494 13 128 allocate al,bl (row) 0.2 MB dimensions 494 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 494 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2009.230 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1339.486 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 502.307 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.36000 0.00000 473 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5271222 -3.5245959 -3.5224159 -3.5199678 -3.5180608 -3.5175075 -2.2574163 -2.2574092 -2.2566437 -2.2565929 -2.2565912 -2.2563315 -2.2561632 -2.2560699 -2.2547400 -2.2547384 -0.4141088 -0.3694364 0.0984522 0.1042998 0.1139365 0.1938374 0.2121191 0.2307387 0.2561390 0.2716273 0.2904390 0.2935621 0.3338240 0.3432490 0.4083632 0.4136326 0.4435088 0.4704397 0.7716024 0.7990631 0.8482375 0.9201232 1.0132920 1.0396111 1.0736795 1.1384446 1.2209914 1.2769651 1.3275674 1.3540166 1.4101972 1.4460952 1.4816046 1.5008960 1.5796522 1.6137362 1.6591828 1.6950636 1.6992302 1.7861696 1.8535416 1.8794542 1.9508657 1.9797334 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1220.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 524.834 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.024 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.36000 0.06667 474 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271241 -3.5245947 -3.5224176 -3.5199668 -3.5180600 -3.5175090 -2.2574254 -2.2574001 -2.2566698 -2.2566254 -2.2565922 -2.2563859 -2.2561557 -2.2561044 -2.2547562 -2.2546970 -0.4136454 -0.3699305 0.0969009 0.0995735 0.1199598 0.1934929 0.2116723 0.2312127 0.2562664 0.2716391 0.2906942 0.2938123 0.3338239 0.3432002 0.4043086 0.4157523 0.4476720 0.4708322 0.7653487 0.8095852 0.8402942 0.9220971 1.0123541 1.0296505 1.0788991 1.1419848 1.2188853 1.2678186 1.3387679 1.3593967 1.4049625 1.4382411 1.4740290 1.5054846 1.5922519 1.6293013 1.6472928 1.6722043 1.7316178 1.7907532 1.8532369 1.8807227 1.9404982 1.9830487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 523.965 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.36000 0.13333 475 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271239 -3.5245965 -3.5224190 -3.5199667 -3.5180614 -3.5175096 -2.2574368 -2.2573906 -2.2566771 -2.2566488 -2.2565874 -2.2564288 -2.2562510 -2.2561060 -2.2548229 -2.2546978 -0.4122738 -0.3713897 0.0900219 0.0965858 0.1292466 0.1924464 0.2103041 0.2325798 0.2564857 0.2718314 0.2911631 0.2946735 0.3337831 0.3430011 0.3993406 0.4169757 0.4572041 0.4728690 0.7568106 0.8192996 0.8338819 0.9169330 1.0057997 1.0302961 1.0791720 1.1345954 1.2282228 1.2649096 1.3229080 1.3800625 1.3984302 1.4241398 1.4888119 1.4940057 1.6028903 1.6340359 1.6617000 1.6839260 1.7544637 1.7979870 1.8505285 1.8829852 1.9233021 1.9880376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2121.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 848.424 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.513 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.20000 0.36000 0.20000 476 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271237 -3.5245969 -3.5224201 -3.5199673 -3.5180620 -3.5175096 -2.2574438 -2.2574169 -2.2566901 -2.2566646 -2.2565711 -2.2564316 -2.2562758 -2.2561620 -2.2548200 -2.2547189 -0.4100482 -0.3737458 0.0828855 0.0937802 0.1387405 0.1907618 0.2079431 0.2346093 0.2564371 0.2725912 0.2913826 0.2961735 0.3337214 0.3425904 0.3965273 0.4173184 0.4644753 0.4806547 0.7506968 0.8000658 0.8579156 0.8979529 1.0043517 1.0433102 1.0672880 1.1197937 1.2411635 1.2713249 1.3032066 1.3607612 1.4022039 1.4432257 1.4687964 1.5191559 1.5807418 1.6681326 1.6977493 1.7094880 1.7706294 1.7999957 1.8295862 1.8826709 1.9243248 1.9890552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 411.402 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.36000 0.26667 477 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271236 -3.5245972 -3.5224203 -3.5199675 -3.5180607 -3.5175090 -2.2574692 -2.2574253 -2.2567067 -2.2566677 -2.2565230 -2.2564233 -2.2562772 -2.2561746 -2.2547347 -2.2546851 -0.4070611 -0.3768852 0.0769715 0.0906878 0.1479685 0.1887147 0.2045726 0.2369227 0.2558672 0.2740592 0.2911634 0.2979430 0.3336557 0.3420238 0.3956979 0.4182071 0.4669521 0.4942833 0.7450704 0.7822610 0.8713180 0.8888201 1.0034059 1.0467843 1.0565728 1.1213487 1.2285252 1.2604038 1.3047311 1.3736429 1.3899278 1.4423582 1.4510714 1.5500894 1.5975501 1.6928393 1.7215391 1.7416200 1.7817873 1.8028695 1.8086494 1.8792756 1.9299608 1.9792303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1265.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 544.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.003 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.36000 0.33333 478 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271246 -3.5245964 -3.5224206 -3.5199674 -3.5180599 -3.5175091 -2.2574679 -2.2574164 -2.2567200 -2.2566938 -2.2565384 -2.2564091 -2.2562628 -2.2562306 -2.2546959 -2.2546617 -0.4034487 -0.3806468 0.0725403 0.0877608 0.1566307 0.1867013 0.2003420 0.2391208 0.2548878 0.2759977 0.2905229 0.2995428 0.3336007 0.3414485 0.3955932 0.4204471 0.4681967 0.5083174 0.7355091 0.7712995 0.8587143 0.9068530 0.9973266 1.0370235 1.0608137 1.1397211 1.1903419 1.2574172 1.3029826 1.3715404 1.4165960 1.4240042 1.4307194 1.5925998 1.6386397 1.6998649 1.7122951 1.7647786 1.7817166 1.8148293 1.8301597 1.8771818 1.9252488 1.9614204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1265.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 384.306 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.36000 0.40000 479 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271251 -3.5245972 -3.5224211 -3.5199667 -3.5180591 -3.5175092 -2.2574961 -2.2574090 -2.2567252 -2.2567010 -2.2565093 -2.2564185 -2.2562817 -2.2562605 -2.2546642 -2.2546406 -0.3994197 -0.3847945 0.0696422 0.0854686 0.1642273 0.1850751 0.1957479 0.2408895 0.2538276 0.2779187 0.2896337 0.3007152 0.3335651 0.3410110 0.3953614 0.4234471 0.4692102 0.5197606 0.7233284 0.7660080 0.8573764 0.9058129 1.0028522 1.0392753 1.0593892 1.1368153 1.1795850 1.2525621 1.3009671 1.3510367 1.4062304 1.4119115 1.4729674 1.6176171 1.6758763 1.6867721 1.7288306 1.7531814 1.7972053 1.8088838 1.8589954 1.8965175 1.9180402 1.9416265 1.9718504 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.206 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.36000 0.46667 480 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5271234 -3.5245973 -3.5224203 -3.5199667 -3.5180606 -3.5175065 -2.2574947 -2.2573906 -2.2567019 -2.2566939 -2.2564359 -2.2563897 -2.2562688 -2.2562249 -2.2546937 -2.2546051 -0.3955352 -0.3887440 0.0682273 0.0842065 0.1694207 0.1840792 0.1921740 0.2419173 0.2531148 0.2792152 0.2889046 0.3013327 0.3335457 0.3407900 0.3950998 0.4255680 0.4698941 0.5263165 0.7151399 0.7632401 0.8686676 0.8877406 1.0194274 1.0426913 1.0631412 1.1020636 1.2063208 1.2401872 1.3005462 1.3348578 1.3997814 1.4023721 1.5278329 1.5810067 1.7031818 1.7252390 1.7393560 1.7504414 1.7776963 1.7877187 1.8892675 1.9143359 1.9173868 1.9281207 1.9582101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1764.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 484.337 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.003 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.40000 0.00000 481 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5268988 -3.5250629 -3.5219641 -3.5201881 -3.5179849 -3.5175835 -2.2573843 -2.2573355 -2.2566653 -2.2566232 -2.2566039 -2.2564564 -2.2561699 -2.2560826 -2.2547529 -2.2547284 -0.4044297 -0.3712881 0.0900239 0.0922302 0.1295843 0.1912152 0.2147895 0.2281903 0.2629357 0.2706572 0.2891753 0.2902611 0.3306128 0.3421675 0.3996144 0.4022081 0.4450963 0.4665826 0.7842847 0.7971921 0.8368226 0.8937488 1.0198223 1.0589837 1.0688831 1.1361375 1.2416721 1.2513224 1.3527536 1.3782997 1.4275957 1.4745757 1.4753530 1.5200011 1.5829212 1.5880074 1.6653500 1.6743387 1.7201607 1.7944130 1.8370790 1.8763569 1.9632325 1.9723307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 495 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 495 128 allocate hpanel 0.5 MB dimensions 495 128 allocate spanelus 0.5 MB dimensions 495 128 allocate slen 0.5 MB dimensions 495 128 allocate x2 0.5 MB dimensions 495 128 allocate legendre 6.3 MB dimensions 495 13 128 allocate al,bl (row) 0.2 MB dimensions 495 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 495 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2021.456 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1347.637 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 505.364 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.537 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.40000 0.06667 482 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5268998 -3.5250622 -3.5219647 -3.5201868 -3.5179830 -3.5175831 -2.2573694 -2.2573408 -2.2566605 -2.2566140 -2.2565935 -2.2564436 -2.2561431 -2.2560755 -2.2547315 -2.2546388 -0.4040572 -0.3716191 0.0883268 0.0906700 0.1322380 0.1910281 0.2144878 0.2284475 0.2629208 0.2707218 0.2892762 0.2905174 0.3306025 0.3419876 0.3963357 0.4057787 0.4480318 0.4671472 0.7709866 0.8129144 0.8281660 0.9018176 1.0160827 1.0431217 1.0757939 1.1343743 1.2284069 1.2795841 1.3598069 1.3681505 1.4229054 1.4627963 1.4816630 1.5056528 1.5970215 1.6077548 1.6327090 1.7064424 1.7242882 1.8006473 1.8384938 1.8744785 1.9468420 1.9860972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1380.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.751 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.40000 0.13333 483 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269000 -3.5250629 -3.5219655 -3.5201872 -3.5179832 -3.5175840 -2.2574194 -2.2573741 -2.2566793 -2.2566261 -2.2565834 -2.2564461 -2.2561838 -2.2561092 -2.2547389 -2.2546763 -0.4029576 -0.3726030 0.0830515 0.0880295 0.1385607 0.1904009 0.2135003 0.2292784 0.2627763 0.2709817 0.2893886 0.2913318 0.3305374 0.3414299 0.3938353 0.4092061 0.4561727 0.4690496 0.7569937 0.8044312 0.8421555 0.9105799 1.0023133 1.0364653 1.0732929 1.1170578 1.2469194 1.3027855 1.3453852 1.3836081 1.4008113 1.4469492 1.4742878 1.5079367 1.5858144 1.6303727 1.6611686 1.7290566 1.7352177 1.8163010 1.8432437 1.8669396 1.9295763 1.9945151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1060.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1590.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 530.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.757 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.40000 0.20000 484 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5268994 -3.5250656 -3.5219659 -3.5201879 -3.5179862 -3.5175842 -2.2574199 -2.2573807 -2.2566958 -2.2566385 -2.2565820 -2.2564727 -2.2562703 -2.2561734 -2.2547386 -2.2547042 -0.4011830 -0.3742092 0.0766375 0.0847233 0.1462870 0.1892862 0.2116734 0.2307137 0.2623404 0.2715512 0.2893429 0.2926114 0.3304553 0.3406153 0.3934882 0.4115837 0.4657858 0.4743944 0.7469085 0.7838653 0.8694793 0.9011485 0.9968918 1.0399234 1.0581116 1.1036419 1.2710116 1.3143086 1.3217446 1.3786066 1.4159961 1.4283659 1.4542889 1.5228239 1.5775553 1.6683528 1.7055955 1.7406615 1.7483935 1.8208695 1.8523193 1.8596543 1.9213928 1.9865075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 641.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.40000 0.26667 485 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5268994 -3.5250646 -3.5219660 -3.5201871 -3.5179848 -3.5175841 -2.2574199 -2.2573583 -2.2566958 -2.2566364 -2.2565387 -2.2564521 -2.2562634 -2.2561720 -2.2547244 -2.2546600 -0.3988194 -0.3763804 0.0707176 0.0810610 0.1542138 0.1878384 0.2089447 0.2325568 0.2616188 0.2724391 0.2890981 0.2940823 0.3303841 0.3397645 0.3944816 0.4138796 0.4708297 0.4869395 0.7393444 0.7661623 0.8788870 0.8948613 0.9939620 1.0376762 1.0552876 1.1052574 1.2515020 1.3040577 1.3317092 1.3892691 1.4004693 1.4216714 1.4500833 1.5364811 1.6080224 1.7092985 1.7379857 1.7430393 1.7543345 1.8134906 1.8578627 1.8678103 1.9133775 1.9817727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 517.715 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.751 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.40000 0.33333 486 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269002 -3.5250642 -3.5219663 -3.5201872 -3.5179836 -3.5175841 -2.2574207 -2.2573654 -2.2566994 -2.2566392 -2.2565183 -2.2564311 -2.2562571 -2.2562288 -2.2546778 -2.2546350 -0.3959897 -0.3790282 0.0659935 0.0776091 0.1616749 0.1863482 0.2055094 0.2344010 0.2607707 0.2734591 0.2886764 0.2954463 0.3303057 0.3390565 0.3955272 0.4166979 0.4742170 0.5012885 0.7302640 0.7557062 0.8591153 0.9052262 0.9913515 1.0388199 1.0621051 1.1216534 1.2094953 1.2903682 1.3351857 1.3688586 1.4086687 1.4362104 1.4440237 1.5733979 1.6520132 1.7121643 1.7448921 1.7566248 1.7591202 1.8245735 1.8555494 1.8874477 1.9011796 1.9673653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1257.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 508.087 Mflops Seclr4(Backtransform (CPU)) : 0.010 382.777 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.40000 0.40000 487 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269006 -3.5250651 -3.5219672 -3.5201873 -3.5179832 -3.5175844 -2.2574307 -2.2573798 -2.2567085 -2.2566812 -2.2564919 -2.2564394 -2.2562865 -2.2562633 -2.2546468 -2.2546153 -0.3928700 -0.3820077 0.0627715 0.0749234 0.1680060 0.1850974 0.2019326 0.2358593 0.2600248 0.2743518 0.2882148 0.2964682 0.3302460 0.3385741 0.3960363 0.4195299 0.4769914 0.5135194 0.7193755 0.7521873 0.8500647 0.8918191 1.0084148 1.0436565 1.0655333 1.1444691 1.1725479 1.2670660 1.3319589 1.3497714 1.4036137 1.4307233 1.4907644 1.6137104 1.6692458 1.7002631 1.7401329 1.7714411 1.7886817 1.8107158 1.8691807 1.8892117 1.9111555 1.9477979 1.9939093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.250 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.40000 0.46667 488 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5268998 -3.5250652 -3.5219681 -3.5201874 -3.5179845 -3.5175819 -2.2574381 -2.2573844 -2.2567217 -2.2567053 -2.2564801 -2.2564287 -2.2562826 -2.2562419 -2.2546829 -2.2545951 -0.3898868 -0.3849146 0.0611555 0.0734524 0.1720327 0.1843223 0.1993761 0.2366507 0.2595969 0.2748980 0.2878953 0.2970214 0.3302156 0.3383463 0.3961729 0.4212975 0.4786603 0.5207294 0.7121006 0.7510394 0.8545976 0.8709829 1.0292064 1.0444401 1.0750127 1.1219189 1.1928904 1.2344778 1.3269896 1.3440709 1.4039198 1.4215592 1.5458998 1.5981665 1.6774887 1.7098242 1.7548578 1.7831727 1.7858593 1.7981521 1.8755207 1.8820449 1.9285131 1.9483621 1.9797299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 793.651 Mflops Seclr4(Backtransform (CPU)) : 0.010 368.750 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.20000 0.44000 0.00000 489 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5266219 -3.5255069 -3.5215342 -3.5204600 -3.5179055 -3.5176613 -2.2574085 -2.2573382 -2.2566906 -2.2566507 -2.2566203 -2.2565041 -2.2561246 -2.2561182 -2.2547295 -2.2547233 -0.3952574 -0.3748346 0.0836165 0.0840830 0.1452202 0.1841670 0.2176473 0.2258461 0.2684211 0.2712224 0.2879173 0.2880685 0.3293751 0.3392841 0.3935534 0.3937245 0.4483442 0.4620574 0.7986628 0.8000821 0.8253907 0.8682463 1.0299682 1.0621204 1.0797223 1.1300894 1.2317562 1.2356234 1.3928737 1.4002149 1.4440918 1.4767824 1.5021865 1.5480459 1.5691433 1.5884454 1.6330000 1.6396458 1.7505491 1.7684344 1.8359846 1.8859647 1.9628463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 517.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.276 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.44000 0.06667 490 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5266210 -3.5255062 -3.5215349 -3.5204587 -3.5179047 -3.5176625 -2.2573778 -2.2573139 -2.2566880 -2.2566369 -2.2566031 -2.2565097 -2.2561535 -2.2560993 -2.2547461 -2.2547001 -0.3949945 -0.3750018 0.0818219 0.0832448 0.1468440 0.1842857 0.2174480 0.2259047 0.2682834 0.2712980 0.2879409 0.2882908 0.3293423 0.3390117 0.3914465 0.3973245 0.4505650 0.4629865 0.7780859 0.8093745 0.8278374 0.8805506 1.0255539 1.0523634 1.0758376 1.1210749 1.2295533 1.2699185 1.3822319 1.3976595 1.4392019 1.4822789 1.4885006 1.5337807 1.5790582 1.5967715 1.6252329 1.6668916 1.7560103 1.7734322 1.8347965 1.8897535 1.9592975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 505.051 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.44000 0.13333 491 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5266209 -3.5255070 -3.5215361 -3.5204592 -3.5179049 -3.5176618 -2.2573934 -2.2573452 -2.2566933 -2.2566394 -2.2565916 -2.2565061 -2.2561890 -2.2561466 -2.2547408 -2.2546502 -0.3942213 -0.3755048 0.0774238 0.0806685 0.1510741 0.1845181 0.2167914 0.2261480 0.2678763 0.2714944 0.2880182 0.2889105 0.3292353 0.3382844 0.3913623 0.4013597 0.4571074 0.4657842 0.7603433 0.7896973 0.8537874 0.8991667 1.0069058 1.0410296 1.0681382 1.0998337 1.2605292 1.3124637 1.3601675 1.3872670 1.4274447 1.4580316 1.4823151 1.5351220 1.5754769 1.6070463 1.6657452 1.6885578 1.7650302 1.7901971 1.8347097 1.8983389 1.9517143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 505.051 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.500 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.44000 0.20000 492 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5266209 -3.5255068 -3.5215363 -3.5204587 -3.5179062 -3.5176625 -2.2574004 -2.2573354 -2.2566538 -2.2566450 -2.2565705 -2.2564636 -2.2562104 -2.2561703 -2.2547212 -2.2546895 -0.3929850 -0.3763421 0.0718356 0.0769262 0.1566924 0.1846408 0.2155127 0.2267387 0.2672655 0.2717756 0.2880768 0.2898445 0.3290953 0.3373585 0.3930456 0.4050000 0.4666534 0.4710586 0.7467754 0.7695708 0.8804568 0.9041955 0.9913501 1.0280275 1.0597574 1.0908898 1.2920500 1.3307423 1.3469411 1.3787339 1.4111859 1.4365120 1.4725344 1.5396338 1.5857675 1.6445640 1.6851360 1.7178400 1.7662230 1.8118148 1.8402549 1.9077101 1.9481772 1.9831651 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 479.053 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.44000 0.26667 493 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5266213 -3.5255082 -3.5215373 -3.5204591 -3.5179050 -3.5176620 -2.2574204 -2.2573782 -2.2566752 -2.2566672 -2.2565514 -2.2564700 -2.2562525 -2.2561825 -2.2546673 -2.2546559 -0.3913615 -0.3775078 0.0662889 0.0727495 0.1626787 0.1845340 0.2135433 0.2276774 0.2665571 0.2720635 0.2880863 0.2909457 0.3289247 0.3365052 0.3953846 0.4082906 0.4740727 0.4821437 0.7368312 0.7529948 0.8854347 0.9016361 0.9872010 1.0224162 1.0617447 1.0923064 1.2742062 1.3174994 1.3520649 1.3781400 1.4108086 1.4285535 1.4818018 1.5371037 1.6241953 1.6863860 1.6918976 1.7305599 1.7671748 1.8227073 1.8493589 1.9178882 1.9458005 1.9716685 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.501 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.44000 0.33333 494 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5266216 -3.5255079 -3.5215375 -3.5204592 -3.5179045 -3.5176627 -2.2574309 -2.2573799 -2.2566919 -2.2566649 -2.2565038 -2.2564642 -2.2562629 -2.2562301 -2.2546750 -2.2546460 -0.3894528 -0.3789779 0.0616170 0.0688531 0.1683106 0.1842371 0.2110951 0.2287331 0.2658766 0.2723421 0.2880469 0.2920024 0.3287878 0.3358544 0.3973265 0.4113816 0.4800536 0.4955009 0.7279447 0.7431514 0.8638372 0.8969788 0.9956661 1.0338824 1.0679952 1.1035907 1.2317023 1.2934974 1.3397729 1.3609702 1.4342636 1.4545414 1.4877226 1.5568504 1.6682831 1.6949598 1.7078784 1.7318447 1.7716303 1.8133703 1.8652819 1.9280445 1.9344877 1.9727959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1257.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.44000 0.40000 495 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5266212 -3.5255089 -3.5215373 -3.5204595 -3.5179049 -3.5176626 -2.2574088 -2.2573845 -2.2566979 -2.2566668 -2.2564778 -2.2564607 -2.2562896 -2.2562687 -2.2546666 -2.2546406 -0.3873945 -0.3806934 0.0583070 0.0658596 0.1729190 0.1838810 0.2086722 0.2296189 0.2653435 0.2725593 0.2879941 0.2928247 0.3286894 0.3354346 0.3984916 0.4139350 0.4850170 0.5070300 0.7193931 0.7401732 0.8485003 0.8764765 1.0189001 1.0436790 1.0757850 1.1273868 1.1887848 1.2573673 1.3286936 1.3480390 1.4445528 1.4791882 1.5080698 1.5960876 1.6674507 1.6872326 1.7226724 1.7611725 1.7806215 1.7928326 1.8787668 1.9175886 1.9366204 1.9750198 1.9972132 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1553.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 473.339 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20000 0.44000 0.46667 496 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5266208 -3.5255089 -3.5215373 -3.5204595 -3.5179054 -3.5176602 -2.2574099 -2.2573883 -2.2567125 -2.2566663 -2.2564666 -2.2564570 -2.2562839 -2.2562691 -2.2546771 -2.2545869 -0.3854677 -0.3824326 0.0566057 0.0642351 0.1756617 0.1836146 0.2070727 0.2301170 0.2650573 0.2726822 0.2879523 0.2932754 0.3286394 0.3352373 0.3989971 0.4153821 0.4878916 0.5138268 0.7142408 0.7398313 0.8455644 0.8569584 1.0378117 1.0462240 1.0907529 1.1392446 1.1713204 1.2197661 1.3241973 1.3409303 1.4555762 1.4680211 1.5618407 1.6114169 1.6460678 1.6739495 1.7511142 1.7684078 1.7793939 1.8006922 1.8815219 1.9070152 1.9308455 1.9768936 1.9902799 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 537.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 184.375 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.48000 0.00000 497 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5262932 -3.5259189 -3.5211366 -3.5207769 -3.5178230 -3.5177422 -2.2573877 -2.2573665 -2.2567055 -2.2566966 -2.2566029 -2.2565625 -2.2561076 -2.2560981 -2.2547054 -2.2547035 -0.3870260 -0.3801238 0.0800734 0.0800794 0.1601259 0.1734400 0.2205522 0.2233335 0.2715782 0.2721354 0.2869778 0.2870180 0.3309370 0.3349079 0.3898449 0.3901254 0.4525284 0.4572333 0.8034844 0.8097256 0.8244596 0.8444305 1.0415549 1.0527651 1.1003383 1.1181371 1.2234499 1.2263736 1.4045446 1.4133126 1.4782850 1.4999245 1.5023124 1.5505202 1.5856822 1.5898960 1.5950058 1.6164354 1.7359905 1.7550983 1.8555226 1.8921607 1.9810648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 544.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 185.853 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.48000 0.06667 498 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5262928 -3.5259196 -3.5211373 -3.5207768 -3.5178240 -3.5177429 -2.2573987 -2.2573733 -2.2567085 -2.2566993 -2.2565874 -2.2565684 -2.2561557 -2.2561197 -2.2547486 -2.2547372 -0.3868911 -0.3801337 0.0785929 0.0791052 0.1611230 0.1739558 0.2204188 0.2232714 0.2714232 0.2721264 0.2870535 0.2871401 0.3308356 0.3346867 0.3899788 0.3919698 0.4542650 0.4585585 0.7868547 0.7975814 0.8417121 0.8599890 1.0374131 1.0483085 1.0874017 1.1043331 1.2378986 1.2525578 1.3946286 1.4045738 1.4749317 1.4890743 1.5096695 1.5564591 1.5596098 1.5719211 1.6279258 1.6438683 1.7414759 1.7546577 1.8595774 1.8962380 1.9797879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1265.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.48000 0.13333 499 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5262924 -3.5259199 -3.5211389 -3.5207778 -3.5178240 -3.5177420 -2.2574126 -2.2574038 -2.2567099 -2.2566996 -2.2565689 -2.2565388 -2.2561810 -2.2561531 -2.2546909 -2.2546760 -0.3864990 -0.3801715 0.0749523 0.0760882 0.1638017 0.1753229 0.2200087 0.2231129 0.2710231 0.2720434 0.2872760 0.2875203 0.3305637 0.3341248 0.3919004 0.3953137 0.4594628 0.4625284 0.7670040 0.7769218 0.8681402 0.8839861 1.0188687 1.0330904 1.0731464 1.0850623 1.2771995 1.2962254 1.3733210 1.3844267 1.4547884 1.4603894 1.5128300 1.5554454 1.5663704 1.5841877 1.6521824 1.6752762 1.7566126 1.7614605 1.8705454 1.9068681 1.9754525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.48000 0.20000 500 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5262925 -3.5259183 -3.5211398 -3.5207777 -3.5178246 -3.5177432 -2.2574051 -2.2573442 -2.2567022 -2.2566786 -2.2565521 -2.2565226 -2.2562107 -2.2561793 -2.2547123 -2.2546976 -0.3858874 -0.3802588 0.0700613 0.0718062 0.1674442 0.1771115 0.2192507 0.2229441 0.2705133 0.2718717 0.2875909 0.2881113 0.3302320 0.3334467 0.3949757 0.3991057 0.4676950 0.4691280 0.7505474 0.7582480 0.8915043 0.9007362 0.9961710 1.0103469 1.0689819 1.0797000 1.3126212 1.3293308 1.3549086 1.3647266 1.4241245 1.4340971 1.5134876 1.5523449 1.5996602 1.6207543 1.6576320 1.6895472 1.7715301 1.7877772 1.8843950 1.9205032 1.9681421 1.9845551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 508.087 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.48000 0.26667 501 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5262926 -3.5259183 -3.5211393 -3.5207783 -3.5178241 -3.5177427 -2.2574094 -2.2573550 -2.2566964 -2.2566781 -2.2565504 -2.2564774 -2.2562175 -2.2562004 -2.2546696 -2.2546544 -0.3851147 -0.3804273 0.0649446 0.0671436 0.1713280 0.1788905 0.2181476 0.2228246 0.2699703 0.2716574 0.2879542 0.2888393 0.3299093 0.3328355 0.3981997 0.4026916 0.4766949 0.4791000 0.7381060 0.7435053 0.8936087 0.9007219 0.9913070 1.0050275 1.0711708 1.0814114 1.2965222 1.3135558 1.3547275 1.3612094 1.4271816 1.4365346 1.5200960 1.5500236 1.6428465 1.6556655 1.6640452 1.6848694 1.7864393 1.8035655 1.8956848 1.9295734 1.9682407 1.9685076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1041.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.48000 0.33333 502 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5262928 -3.5259188 -3.5211392 -3.5207779 -3.5178241 -3.5177432 -2.2573849 -2.2573548 -2.2566831 -2.2566627 -2.2565007 -2.2564565 -2.2562775 -2.2562251 -2.2546576 -2.2546558 -0.3842534 -0.3807085 0.0604442 0.0628978 0.1748773 0.1803630 0.2168525 0.2227647 0.2694872 0.2714502 0.2883048 0.2895557 0.3296418 0.3323758 0.4008185 0.4057176 0.4854475 0.4904509 0.7291221 0.7341843 0.8728359 0.8847709 1.0076836 1.0220688 1.0773943 1.0890436 1.2551683 1.2776776 1.3411109 1.3490097 1.4672646 1.4688711 1.5307396 1.5520396 1.6522005 1.6702055 1.6902844 1.7103418 1.7804964 1.7955061 1.9059504 1.9331775 1.9645569 1.9815991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.501 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.48000 0.40000 503 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5262929 -3.5259205 -3.5211394 -3.5207784 -3.5178240 -3.5177426 -2.2573891 -2.2573787 -2.2567013 -2.2566704 -2.2564922 -2.2564792 -2.2562882 -2.2562849 -2.2546414 -2.2546353 -0.3833868 -0.3811202 0.0571479 0.0597023 0.1776209 0.1813769 0.2156656 0.2227380 0.2691276 0.2712898 0.2885849 0.2901205 0.3294458 0.3320694 0.4025487 0.4079134 0.4928267 0.5001773 0.7231749 0.7303045 0.8530173 0.8628363 1.0302000 1.0390598 1.0895900 1.1070384 1.2118388 1.2359169 1.3302644 1.3373709 1.4930275 1.5124507 1.5377685 1.5739151 1.6467034 1.6495150 1.7335994 1.7472617 1.7678394 1.7755518 1.9136318 1.9357694 1.9549400 1.9814463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1372.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1543.825 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 499.014 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.20000 0.48000 0.46667 504 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5262921 -3.5259206 -3.5211393 -3.5207784 -3.5178244 -3.5177423 -2.2573781 -2.2573599 -2.2566575 -2.2566456 -2.2564719 -2.2564577 -2.2562824 -2.2562606 -2.2546558 -2.2546446 -0.3826392 -0.3816184 0.0554171 0.0579934 0.1791439 0.1818796 0.2149400 0.2227282 0.2689445 0.2712085 0.2887354 0.2904266 0.3293564 0.3319314 0.4033944 0.4090696 0.4970809 0.5058425 0.7204877 0.7294420 0.8430783 0.8471943 1.0436250 1.0463134 1.1102951 1.1315513 1.1766342 1.1982397 1.3250538 1.3309501 1.5082678 1.5188739 1.5717382 1.6051213 1.6196943 1.6366836 1.7351119 1.7434408 1.7860588 1.7946741 1.9104884 1.9230983 1.9478956 1.9641697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2133.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1600.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 533.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.24000 0.00000 505 MATRIX SIZE 504 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5275230 -3.5236328 -3.5233594 -3.5195707 -3.5182115 -3.5173619 -2.2576112 -2.2575801 -2.2568610 -2.2567292 -2.2566260 -2.2562957 -2.2562609 -2.2560562 -2.2548668 -2.2547982 -0.4344136 -0.3691721 0.0826636 0.1198388 0.1439728 0.1878740 0.2078340 0.2349416 0.2401473 0.2778220 0.2918725 0.3012278 0.3430692 0.3437535 0.4280233 0.4497117 0.4571322 0.4582690 0.7522473 0.8054299 0.8579649 0.9721506 1.0087397 1.0570784 1.0617372 1.1165148 1.1184361 1.2377480 1.3792478 1.3895640 1.4038730 1.4150652 1.4534117 1.4959995 1.5267963 1.5705725 1.6490865 1.7180139 1.7512269 1.7609151 1.7612201 1.8228015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1439.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1295.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 616.925 Mflops Seclr4(Backtransform (CPU)) : 0.010 377.653 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.24000 0.06667 506 MATRIX SIZE 506 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5275236 -3.5236322 -3.5233599 -3.5195707 -3.5182122 -3.5173618 -2.2576152 -2.2575930 -2.2568496 -2.2567288 -2.2566194 -2.2563225 -2.2562540 -2.2560669 -2.2548743 -2.2548262 -0.4338052 -0.3699941 0.0829615 0.1190010 0.1446714 0.1874903 0.2072200 0.2348795 0.2416267 0.2777515 0.2928239 0.3012723 0.3430679 0.3437413 0.4261993 0.4439804 0.4499350 0.4727703 0.7568301 0.8056600 0.8535192 0.9574177 1.0155463 1.0576918 1.0639097 1.1149425 1.1312517 1.2345052 1.3472582 1.3485821 1.4219064 1.4480299 1.4756309 1.4971288 1.5402163 1.5727126 1.6467380 1.6953139 1.7172479 1.7756427 1.7931366 1.8316800 1.9783014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1280.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 517.269 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.337 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.24000 0.13333 507 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5275239 -3.5236323 -3.5233607 -3.5195707 -3.5182138 -3.5173605 -2.2576454 -2.2575174 -2.2567862 -2.2567057 -2.2565356 -2.2563291 -2.2562658 -2.2560992 -2.2548999 -2.2548082 -0.4319989 -0.3724029 0.0838085 0.1167883 0.1467453 0.1863790 0.2053890 0.2349732 0.2450170 0.2780858 0.2953363 0.3014136 0.3430579 0.3437104 0.4213610 0.4325638 0.4504161 0.4881749 0.7701302 0.8044323 0.8430577 0.9315678 1.0221026 1.0595078 1.0743091 1.1100459 1.1576624 1.2235182 1.2945593 1.3172008 1.4389738 1.4573571 1.5202967 1.5259627 1.5692176 1.5800033 1.6403700 1.6660782 1.6717301 1.8101377 1.8144544 1.8367427 1.9564019 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1430.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 490.620 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.24000 0.20000 508 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5275239 -3.5236316 -3.5233620 -3.5195703 -3.5182114 -3.5173613 -2.2576480 -2.2575211 -2.2567856 -2.2567437 -2.2564924 -2.2563610 -2.2562933 -2.2560968 -2.2548825 -2.2547759 -0.4290504 -0.3762343 0.0850644 0.1138705 0.1500960 0.1846791 0.2023623 0.2353468 0.2483546 0.2798443 0.2987313 0.3016149 0.3430658 0.3436567 0.4147453 0.4243365 0.4508896 0.5028179 0.7909836 0.7958637 0.8335906 0.9094342 1.0261574 1.0623178 1.0878556 1.1012022 1.1828012 1.1990171 1.2445642 1.3149829 1.4526694 1.4534869 1.5596608 1.5621443 1.5931275 1.6011496 1.6285478 1.6405866 1.6522705 1.8087489 1.8369063 1.8398503 1.9668373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1303.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 496.472 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.24000 0.26667 509 MATRIX SIZE 507 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5275248 -3.5236316 -3.5233628 -3.5195701 -3.5182116 -3.5173625 -2.2576487 -2.2575373 -2.2567926 -2.2567488 -2.2564728 -2.2563724 -2.2563199 -2.2561706 -2.2548930 -2.2547738 -0.4250573 -0.3812352 0.0865002 0.1109651 0.1545924 0.1826212 0.1982290 0.2359162 0.2501819 0.2833572 0.3018716 0.3021539 0.3430565 0.3435856 0.4077763 0.4200160 0.4512563 0.5154506 0.7789870 0.8178336 0.8256110 0.8993741 1.0303585 1.0652507 1.0874562 1.0948371 1.1643659 1.2008069 1.2061861 1.3440078 1.4492602 1.4578956 1.5638987 1.5746466 1.6033666 1.6212475 1.6306177 1.6417218 1.6829572 1.7737300 1.8550086 1.8579485 1.9790026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 523.965 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.226 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.24000 0.33333 510 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5275244 -3.5236292 -3.5233619 -3.5195695 -3.5182110 -3.5173602 -2.2575979 -2.2574987 -2.2567519 -2.2567310 -2.2564182 -2.2563369 -2.2562141 -2.2562118 -2.2547709 -2.2547003 -0.4201712 -0.3870775 0.0878355 0.1086099 0.1600203 0.1805456 0.1931375 0.2365782 0.2504963 0.2878064 0.3021628 0.3046669 0.3430633 0.3435285 0.4015932 0.4196668 0.4515184 0.5248907 0.7610269 0.8146396 0.8488247 0.9033973 1.0345059 1.0584751 1.0762259 1.0917183 1.1311424 1.1673395 1.2342178 1.3889919 1.4433328 1.4488376 1.5489036 1.5608756 1.6078129 1.6346651 1.6542026 1.6611596 1.7324724 1.7621913 1.8483090 1.8696573 1.9733312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 511.135 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.24000 0.40000 511 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5275248 -3.5236303 -3.5233624 -3.5195704 -3.5182108 -3.5173602 -2.2575977 -2.2575271 -2.2567994 -2.2567594 -2.2564378 -2.2563536 -2.2562628 -2.2562268 -2.2547466 -2.2546730 -0.4146550 -0.3933371 0.0888139 0.1070649 0.1660348 0.1788416 0.1873615 0.2371867 0.2500809 0.2919664 0.3023845 0.3056750 0.3430467 0.3434467 0.3970147 0.4219499 0.4516695 0.5304996 0.7473574 0.8037015 0.8810667 0.9149983 1.0315984 1.0358649 1.0785490 1.0828716 1.1072336 1.1460853 1.2665884 1.4121878 1.4414328 1.4504932 1.5425507 1.5456427 1.5948236 1.6128893 1.6913636 1.6996189 1.7769783 1.7798623 1.8273252 1.8522754 1.9730361 1.9985775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1422.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1422.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 533.434 Mflops Seclr4(Backtransform (CPU)) : 0.020 190.512 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.24000 0.46667 512 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5275258 -3.5236308 -3.5233625 -3.5195704 -3.5182110 -3.5173607 -2.2575956 -2.2575292 -2.2568053 -2.2567816 -2.2563979 -2.2563741 -2.2563299 -2.2562425 -2.2547773 -2.2547124 -0.4093289 -0.3990691 0.0893094 0.1063375 0.1717838 0.1778704 0.1817407 0.2375584 0.2496700 0.2946867 0.3025069 0.3055627 0.3430490 0.3433991 0.3945971 0.4242557 0.4517485 0.5327792 0.7402975 0.7970909 0.9069651 0.9251931 1.0063113 1.0324973 1.0786215 1.0814248 1.0944409 1.1358279 1.2951315 1.3832298 1.4523364 1.4941839 1.5365164 1.5377211 1.5536093 1.6067582 1.7256455 1.7466418 1.7801548 1.7862916 1.8215664 1.8290052 1.9742942 1.9759517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 531.209 Mflops Seclr4(Backtransform (CPU)) : 0.010 359.606 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.28000 0.00000 513 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5275445 -3.5241357 -3.5228652 -3.5195592 -3.5181569 -3.5174139 -2.2575214 -2.2574707 -2.2567282 -2.2566291 -2.2565625 -2.2563047 -2.2562138 -2.2560545 -2.2547741 -2.2547686 -0.4258354 -0.3672205 0.0950247 0.1111617 0.1295738 0.1934271 0.2102197 0.2307900 0.2454303 0.2721684 0.2906055 0.2944429 0.3402590 0.3432201 0.4271967 0.4331642 0.4477272 0.4551446 0.7464589 0.7940638 0.8515321 0.9458782 1.0077957 1.0654040 1.1122305 1.1168459 1.1423323 1.2643983 1.3719764 1.3728579 1.4032594 1.4245541 1.4736487 1.5013903 1.5614504 1.6029507 1.6423930 1.7210835 1.7282752 1.7537144 1.7593778 1.8367690 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.28000 0.06667 514 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275453 -3.5241369 -3.5228657 -3.5195591 -3.5181576 -3.5174128 -2.2575488 -2.2575032 -2.2567757 -2.2567287 -2.2565973 -2.2563091 -2.2562011 -2.2560779 -2.2548196 -2.2547804 -0.4252735 -0.3679348 0.0947657 0.1104293 0.1305896 0.1929680 0.2094483 0.2315839 0.2460986 0.2720926 0.2913094 0.2945487 0.3402497 0.3432197 0.4229510 0.4311868 0.4458372 0.4636876 0.7502850 0.7960832 0.8451741 0.9395778 1.0073431 1.0652519 1.1137435 1.1260071 1.1445423 1.2611926 1.3232901 1.3640749 1.4240752 1.4465202 1.4932009 1.5030813 1.5667112 1.6070315 1.6382616 1.6852256 1.7250914 1.7558502 1.7950753 1.8444050 1.9882684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2146.460 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1287.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 490.620 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.28000 0.13333 515 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275460 -3.5241376 -3.5228670 -3.5195590 -3.5181586 -3.5174132 -2.2575694 -2.2574995 -2.2567612 -2.2567529 -2.2565862 -2.2563838 -2.2562482 -2.2560960 -2.2548707 -2.2547353 -0.4236048 -0.3700325 0.0938989 0.1087916 0.1334272 0.1916426 0.2071306 0.2334637 0.2478698 0.2723134 0.2930361 0.2950047 0.3402232 0.3432301 0.4148407 0.4258748 0.4472046 0.4773421 0.7609932 0.8013468 0.8300479 0.9195235 1.0136023 1.0689357 1.1153721 1.1275089 1.1615751 1.2490076 1.2841392 1.3235651 1.4487072 1.4729751 1.5108119 1.5395390 1.5779215 1.6206197 1.6278592 1.6484657 1.7019306 1.7827671 1.8260253 1.8617570 1.9538661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2146.460 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1609.845 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 505.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.162 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.28000 0.20000 516 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275456 -3.5241376 -3.5228672 -3.5195588 -3.5181580 -3.5174144 -2.2575647 -2.2574905 -2.2567656 -2.2567274 -2.2565242 -2.2563941 -2.2562770 -2.2561150 -2.2548768 -2.2547444 -0.4208845 -0.3733823 0.0922691 0.1073088 0.1377344 0.1896221 0.2033795 0.2355621 0.2497333 0.2738407 0.2943501 0.2965566 0.3401815 0.3432381 0.4066359 0.4212406 0.4492403 0.4916699 0.7746207 0.8031580 0.8187582 0.8955148 1.0247598 1.0767924 1.1128692 1.1198191 1.1736712 1.2239893 1.2511267 1.3208015 1.4476136 1.4862105 1.5420983 1.5711107 1.5905943 1.6101077 1.6448342 1.6500519 1.6832675 1.8100409 1.8213995 1.8817715 1.9467782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 707.020 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 514.196 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.188 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.28000 0.26667 517 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275465 -3.5241360 -3.5228685 -3.5195585 -3.5181572 -3.5174130 -2.2575942 -2.2574814 -2.2567641 -2.2567334 -2.2564894 -2.2563773 -2.2562308 -2.2561709 -2.2547640 -2.2547057 -0.4172084 -0.3777791 0.0900186 0.1066064 0.1431987 0.1871921 0.1983682 0.2374883 0.2504415 0.2772094 0.2948406 0.2987202 0.3401327 0.3432179 0.3994370 0.4192684 0.4508616 0.5051998 0.7718619 0.8027974 0.8255149 0.8819119 1.0335524 1.0819158 1.0933146 1.1201252 1.1701417 1.2002741 1.2251797 1.3554197 1.4402881 1.4755559 1.5463295 1.5801746 1.6114407 1.6351574 1.6572153 1.6743922 1.6933493 1.7876261 1.8358387 1.8967403 1.9565420 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2133.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1280.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 550.641 Mflops Seclr4(Backtransform (CPU)) : 0.020 187.337 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.28000 0.33333 518 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275467 -3.5241358 -3.5228690 -3.5195585 -3.5181576 -3.5174132 -2.2575663 -2.2574801 -2.2567964 -2.2567621 -2.2564718 -2.2563857 -2.2562739 -2.2562174 -2.2547514 -2.2547096 -0.4127230 -0.3829522 0.0876887 0.1066058 0.1494607 0.1847622 0.1924223 0.2392382 0.2498470 0.2817097 0.2949852 0.3001231 0.3400807 0.3431742 0.3935463 0.4204159 0.4519974 0.5167461 0.7531959 0.8008506 0.8451325 0.8871305 1.0326826 1.0625124 1.0850399 1.1220428 1.1488818 1.1945582 1.2197113 1.4047939 1.4191049 1.4630599 1.5309505 1.5855866 1.6366638 1.6484568 1.6694001 1.7050092 1.7269295 1.7732736 1.8502515 1.8960063 1.9564703 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1430.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 817.699 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.24000 0.28000 0.40000 519 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275468 -3.5241366 -3.5228693 -3.5195588 -3.5181571 -3.5174133 -2.2575710 -2.2574820 -2.2568073 -2.2567839 -2.2564401 -2.2563913 -2.2562884 -2.2562804 -2.2547362 -2.2546831 -0.4076702 -0.3885410 0.0858438 0.1069146 0.1559359 0.1827431 0.1861828 0.2408099 0.2486144 0.2862869 0.2945998 0.3004669 0.3400269 0.3431082 0.3893260 0.4234105 0.4527268 0.5251986 0.7363867 0.7923748 0.8724572 0.9029894 1.0129948 1.0416912 1.0811658 1.1221757 1.1323803 1.1882634 1.2384440 1.3845115 1.4590985 1.4617966 1.5172411 1.5899017 1.6246918 1.6320164 1.7063698 1.7441324 1.7567126 1.7985725 1.8387784 1.8774769 1.9540803 1.9952360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1272.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 484.813 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.28000 0.46667 520 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275469 -3.5241362 -3.5228692 -3.5195587 -3.5181568 -3.5174133 -2.2575319 -2.2574632 -2.2568016 -2.2567887 -2.2563906 -2.2563746 -2.2563313 -2.2562649 -2.2547609 -2.2546909 -0.4027748 -0.3937295 0.0848425 0.1071738 0.1610727 0.1806386 0.1821226 0.2419420 0.2475404 0.2901510 0.2932562 0.3002753 0.3399984 0.3430873 0.3871180 0.4258658 0.4530962 0.5296585 0.7267742 0.7866218 0.8987785 0.9125949 0.9945682 1.0218666 1.0830550 1.1140595 1.1322590 1.1832174 1.2611548 1.3551136 1.4621431 1.5065004 1.5185423 1.5710722 1.5994722 1.6245307 1.7489753 1.7800595 1.7875971 1.8012714 1.8236191 1.8441227 1.9593858 1.9827608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 496 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 496 128 allocate hpanel 0.5 MB dimensions 496 128 allocate spanelus 0.5 MB dimensions 496 128 allocate slen 0.5 MB dimensions 496 128 allocate x2 0.5 MB dimensions 496 128 allocate legendre 6.3 MB dimensions 496 13 128 allocate al,bl (row) 0.2 MB dimensions 496 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 496 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2033.732 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1355.822 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 508.433 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.32000 0.00000 521 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5275019 -3.5246324 -3.5223823 -3.5196086 -3.5180966 -3.5174708 -2.2574882 -2.2573949 -2.2567375 -2.2565975 -2.2565789 -2.2563371 -2.2561649 -2.2560676 -2.2547516 -2.2547221 -0.4166540 -0.3660075 0.1021098 0.1086295 0.1143926 0.1980759 0.2124233 0.2278125 0.2516224 0.2681394 0.2886342 0.2888648 0.3366151 0.3436950 0.4180540 0.4233497 0.4391642 0.4536069 0.7463397 0.7833855 0.8397289 0.9185399 1.0127417 1.0750870 1.1119718 1.1525992 1.1780873 1.2967732 1.3481615 1.3520524 1.4198489 1.4397069 1.4944575 1.4946253 1.6059911 1.6262826 1.6506385 1.6898538 1.6989172 1.7440528 1.8005617 1.8677593 1.9526855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2058.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1372.289 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 499.014 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.32000 0.06667 522 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275017 -3.5246335 -3.5223827 -3.5196087 -3.5180976 -3.5174712 -2.2574682 -2.2573990 -2.2567532 -2.2566066 -2.2565909 -2.2563681 -2.2561805 -2.2560753 -2.2547766 -2.2547176 -0.4161495 -0.3665977 0.1012319 0.1056487 0.1181187 0.1975434 0.2115841 0.2287065 0.2520237 0.2681094 0.2885968 0.2895546 0.3366082 0.3436857 0.4133255 0.4222611 0.4429562 0.4569579 0.7478657 0.7879284 0.8317112 0.9207670 1.0038601 1.0735032 1.1240333 1.1502237 1.1809289 1.2875595 1.3141068 1.3809837 1.3996465 1.4551995 1.5012419 1.5145900 1.6006230 1.6231211 1.6502998 1.6682855 1.7188604 1.7559697 1.8027198 1.8766864 1.9498469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.32000 0.13333 523 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275022 -3.5246336 -3.5223835 -3.5196084 -3.5180987 -3.5174718 -2.2574579 -2.2574029 -2.2567700 -2.2566657 -2.2566040 -2.2564130 -2.2562248 -2.2561067 -2.2548467 -2.2546855 -0.4146536 -0.3683361 0.0973732 0.1034633 0.1240305 0.1959581 0.2091303 0.2310444 0.2529291 0.2683699 0.2888136 0.2910831 0.3365949 0.3436564 0.4054299 0.4196171 0.4476869 0.4669410 0.7526336 0.8005372 0.8138836 0.9138592 0.9979776 1.0749077 1.1312749 1.1442884 1.1898365 1.2722437 1.2917214 1.3415673 1.4474615 1.4519444 1.5188196 1.5494374 1.5957213 1.6047252 1.6436747 1.6812085 1.7337559 1.7643057 1.8209405 1.8965442 1.9358617 1.9891403 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1439.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1439.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 539.809 Mflops Seclr4(Backtransform (CPU)) : 0.020 192.027 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.32000 0.20000 524 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275032 -3.5246337 -3.5223856 -3.5196082 -3.5180979 -3.5174734 -2.2575011 -2.2574358 -2.2567793 -2.2567491 -2.2565788 -2.2564333 -2.2562815 -2.2561244 -2.2548495 -2.2547213 -0.4122206 -0.3711265 0.0920699 0.1027373 0.1305159 0.1934675 0.2052324 0.2340551 0.2534877 0.2697201 0.2891597 0.2930031 0.3365632 0.3435705 0.3982920 0.4173623 0.4508769 0.4804704 0.7595956 0.7937859 0.8197139 0.8910467 1.0087990 1.0796979 1.1098755 1.1430517 1.1949159 1.2505567 1.2804196 1.3338493 1.4407706 1.4776361 1.5305650 1.5610011 1.5937157 1.6183829 1.6623972 1.7045398 1.7298912 1.7833765 1.8278517 1.9136541 1.9233037 1.9834206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1280.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 533.434 Mflops Seclr4(Backtransform (CPU)) : 0.020 190.512 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.32000 0.26667 525 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275031 -3.5246325 -3.5223862 -3.5196084 -3.5180980 -3.5174717 -2.2574709 -2.2574313 -2.2568001 -2.2567294 -2.2565402 -2.2564036 -2.2562665 -2.2561953 -2.2547402 -2.2546812 -0.4089424 -0.3748150 0.0870746 0.1024189 0.1374202 0.1904167 0.2002148 0.2370817 0.2530086 0.2725174 0.2894764 0.2947397 0.3365306 0.3433905 0.3924402 0.4170797 0.4532377 0.4947184 0.7588643 0.7835038 0.8391877 0.8713624 1.0203244 1.0772839 1.0883781 1.1425400 1.1880400 1.2207416 1.2721688 1.3681838 1.4252273 1.4670227 1.5225842 1.5903975 1.6157279 1.6436093 1.6924521 1.7184687 1.7377455 1.8006141 1.8114388 1.9182054 1.9352367 1.9880654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1060.529 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1590.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 530.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.757 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.32000 0.33333 526 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275031 -3.5246326 -3.5223865 -3.5196081 -3.5180977 -3.5174717 -2.2574946 -2.2574160 -2.2567780 -2.2567350 -2.2564918 -2.2564004 -2.2562809 -2.2562189 -2.2547313 -2.2546764 -0.4049587 -0.3791929 0.0829788 0.1023373 0.1445111 0.1871460 0.1946496 0.2398523 0.2516168 0.2761178 0.2895096 0.2958668 0.3364902 0.3431844 0.3877671 0.4190536 0.4550282 0.5080482 0.7430242 0.7853405 0.8451284 0.8810398 1.0117982 1.0618620 1.0868286 1.1494802 1.1617082 1.2162866 1.2610063 1.3929726 1.4235879 1.4553435 1.5053663 1.6230307 1.6453581 1.6779306 1.6888619 1.7254878 1.7687225 1.7873018 1.8345316 1.9205298 1.9340887 1.9886582 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2121.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1590.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 514.196 Mflops Seclr4(Backtransform (CPU)) : 0.020 192.919 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.32000 0.40000 527 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275032 -3.5246337 -3.5223867 -3.5196081 -3.5180962 -3.5174717 -2.2575200 -2.2574234 -2.2567922 -2.2567437 -2.2564501 -2.2564064 -2.2562914 -2.2562522 -2.2546989 -2.2546573 -0.4004884 -0.3839719 0.0801024 0.1023870 0.1512087 0.1836933 0.1897741 0.2423467 0.2497435 0.2796495 0.2890599 0.2963567 0.3364516 0.3429929 0.3844062 0.4220497 0.4563147 0.5188559 0.7270102 0.7815382 0.8572147 0.9011546 0.9905233 1.0476881 1.0841188 1.1392804 1.1654713 1.2222449 1.2511741 1.3605984 1.4528157 1.4777613 1.4914716 1.6338613 1.6497964 1.6791761 1.7198328 1.7294767 1.8020286 1.8094827 1.8364044 1.9157817 1.9252803 1.9808436 1.9910784 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2121.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 514.196 Mflops Seclr4(Backtransform (CPU)) : 0.010 385.839 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.32000 0.46667 528 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275032 -3.5246337 -3.5223868 -3.5196083 -3.5180972 -3.5174701 -2.2575215 -2.2574249 -2.2568028 -2.2567561 -2.2564188 -2.2563804 -2.2563245 -2.2562764 -2.2547127 -2.2546447 -0.3961501 -0.3884797 0.0786242 0.1024520 0.1559789 0.1805126 0.1872118 0.2444397 0.2478775 0.2821827 0.2882576 0.2964799 0.3364345 0.3428796 0.3826338 0.4241928 0.4570324 0.5251188 0.7173156 0.7767921 0.8793778 0.9013195 0.9895601 1.0211998 1.0869094 1.1279266 1.1789975 1.2291158 1.2454869 1.3360940 1.4543505 1.4792939 1.5378905 1.5941341 1.6547268 1.6677499 1.7600928 1.7669708 1.8082737 1.8103061 1.8384387 1.8867541 1.9419714 1.9749636 1.9834529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 502.026 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.36000 0.00000 529 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5273947 -3.5251114 -3.5219199 -3.5197182 -3.5180334 -3.5175346 -2.2573869 -2.2573600 -2.2567378 -2.2566484 -2.2566178 -2.2564201 -2.2561848 -2.2560762 -2.2547429 -2.2547243 -0.4072110 -0.3659084 0.0933550 0.1004310 0.1231054 0.1998664 0.2145620 0.2259206 0.2581788 0.2659879 0.2841288 0.2867698 0.3333314 0.3441895 0.4060015 0.4129073 0.4363831 0.4516509 0.7517695 0.7752549 0.8247484 0.8910577 1.0244570 1.0868736 1.1155158 1.1510332 1.2335903 1.2922839 1.3394299 1.3693936 1.4366880 1.4562010 1.4937830 1.5106613 1.5993183 1.6560538 1.6650580 1.6724920 1.6773482 1.7553006 1.8489785 1.8523900 1.9365054 1.9889805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1372.289 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1764.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 392.083 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.36000 0.06667 530 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273947 -3.5251118 -3.5219199 -3.5197183 -3.5180327 -3.5175353 -2.2573876 -2.2573588 -2.2567330 -2.2566276 -2.2566194 -2.2564252 -2.2561674 -2.2560978 -2.2547475 -2.2546915 -0.4067778 -0.3663608 0.0925350 0.0991735 0.1248501 0.1992710 0.2138576 0.2266040 0.2583577 0.2660630 0.2843039 0.2871336 0.3333173 0.3441245 0.4024928 0.4131386 0.4405635 0.4531407 0.7486535 0.7841505 0.8153293 0.8989975 1.0101220 1.0838099 1.1279434 1.1463876 1.2336966 1.2814792 1.3491203 1.3789654 1.4018263 1.4647492 1.5050244 1.5273734 1.5938587 1.6240602 1.6722672 1.6804530 1.7071110 1.7621985 1.8387108 1.8643614 1.9337151 1.9872969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.36000 0.13333 531 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273952 -3.5251135 -3.5219204 -3.5197181 -3.5180338 -3.5175360 -2.2573966 -2.2573613 -2.2567491 -2.2566370 -2.2566095 -2.2564641 -2.2562241 -2.2561144 -2.2548119 -2.2546915 -0.4054959 -0.3676991 0.0897457 0.0969474 0.1291287 0.1974233 0.2117710 0.2285796 0.2585557 0.2665204 0.2847673 0.2881218 0.3332986 0.3439073 0.3967006 0.4124691 0.4482115 0.4590380 0.7461235 0.7962215 0.8036172 0.9075587 0.9888037 1.0834726 1.1235401 1.1417572 1.2423804 1.2778020 1.3304492 1.3681514 1.4193877 1.4538010 1.5210964 1.5439470 1.5858871 1.6158360 1.6799690 1.7071463 1.7351263 1.7759200 1.8350288 1.8756877 1.9231928 1.9840719 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1272.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 771.294 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.24000 0.36000 0.20000 532 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273953 -3.5251131 -3.5219215 -3.5197179 -3.5180332 -3.5175365 -2.2574003 -2.2573443 -2.2567393 -2.2566797 -2.2565974 -2.2564644 -2.2562718 -2.2561065 -2.2548021 -2.2546737 -0.4034173 -0.3698618 0.0852979 0.0953121 0.1346910 0.1944258 0.2084461 0.2314756 0.2581642 0.2677981 0.2853696 0.2894807 0.3332761 0.3435373 0.3916656 0.4119055 0.4532544 0.4710291 0.7474331 0.7766602 0.8285338 0.8939693 0.9896185 1.0808559 1.0959055 1.1425452 1.2443595 1.2745560 1.3203527 1.3559969 1.4346015 1.4541960 1.5150454 1.5427541 1.5983942 1.6535397 1.6930520 1.7365939 1.7583459 1.7824633 1.8360179 1.8786313 1.9154738 1.9836622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1272.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.513 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.36000 0.26667 533 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273959 -3.5251133 -3.5219220 -3.5197178 -3.5180336 -3.5175355 -2.2574171 -2.2573584 -2.2567517 -2.2566895 -2.2565844 -2.2564493 -2.2562800 -2.2562005 -2.2547065 -2.2546421 -0.4006303 -0.3727476 0.0805317 0.0941836 0.1408927 0.1907135 0.2042143 0.2346683 0.2570815 0.2697652 0.2859035 0.2908430 0.3332351 0.3430579 0.3876351 0.4126728 0.4568006 0.4855480 0.7461518 0.7655087 0.8555520 0.8684972 1.0002129 1.0564922 1.0939849 1.1407388 1.2153675 1.2656646 1.3237386 1.3787287 1.4139231 1.4551620 1.4983287 1.5717759 1.6332461 1.6824077 1.7180906 1.7514116 1.7837582 1.7988418 1.8119583 1.8783270 1.9245422 1.9823954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2121.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1272.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 514.196 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.513 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.36000 0.33333 534 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273962 -3.5251135 -3.5219221 -3.5197178 -3.5180326 -3.5175361 -2.2574201 -2.2573602 -2.2567662 -2.2566914 -2.2565486 -2.2564472 -2.2562887 -2.2562489 -2.2546992 -2.2546399 -0.3972634 -0.3762109 0.0764078 0.0933858 0.1472669 0.1867771 0.1996518 0.2376326 0.2556249 0.2719313 0.2861961 0.2919411 0.3331969 0.3425902 0.3843721 0.4148223 0.4597016 0.4999228 0.7334467 0.7693425 0.8454855 0.8855038 0.9882952 1.0532998 1.0932567 1.1435903 1.1790463 1.2602316 1.3155697 1.3747856 1.4406400 1.4480608 1.4810093 1.6187933 1.6719090 1.7000482 1.7210774 1.7540608 1.7959556 1.8120796 1.8281971 1.8800068 1.9286371 1.9688526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1553.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 487.261 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.36000 0.40000 535 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273953 -3.5251135 -3.5219218 -3.5197170 -3.5180313 -3.5175352 -2.2574222 -2.2573651 -2.2567271 -2.2567092 -2.2564605 -2.2564100 -2.2563010 -2.2562495 -2.2546442 -2.2546211 -0.3935090 -0.3800417 0.0734420 0.0928726 0.1531444 0.1830584 0.1956518 0.2399982 0.2542011 0.2737942 0.2862298 0.2926690 0.3331731 0.3422505 0.3819570 0.4173347 0.4619032 0.5120309 0.7207537 0.7711498 0.8428734 0.8994609 0.9760161 1.0528053 1.0874719 1.1524671 1.1609776 1.2459284 1.3104580 1.3511780 1.4439734 1.4653335 1.4990209 1.6506484 1.6889799 1.7085714 1.7304876 1.7402566 1.8093969 1.8289811 1.8573585 1.8915960 1.9248416 1.9479759 1.9845991 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1388.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1785.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 476.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.36000 0.46667 536 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273957 -3.5251135 -3.5219223 -3.5197176 -3.5180325 -3.5175338 -2.2574526 -2.2573659 -2.2567287 -2.2567200 -2.2564573 -2.2564003 -2.2563032 -2.2562815 -2.2546781 -2.2545966 -0.3898715 -0.3837222 0.0718993 0.0926215 0.1571438 0.1803668 0.1932804 0.2413802 0.2532523 0.2748976 0.2861268 0.2930154 0.3331567 0.3420675 0.3806510 0.4189583 0.4631324 0.5192211 0.7131337 0.7685179 0.8580957 0.8854381 0.9940309 1.0282481 1.0893509 1.1412329 1.1868857 1.2210025 1.3101925 1.3373483 1.4446737 1.4554023 1.5575829 1.6142579 1.7011377 1.7164172 1.7449650 1.7728605 1.7951431 1.8197163 1.8884301 1.9104489 1.9204388 1.9260250 1.9744124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1257.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.40000 0.00000 537 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5272257 -3.5255665 -3.5214833 -3.5198863 -3.5179648 -3.5176023 -2.2573540 -2.2573231 -2.2566987 -2.2566920 -2.2566358 -2.2565170 -2.2561409 -2.2561114 -2.2547312 -2.2547180 -0.3979015 -0.3672513 0.0856701 0.0890924 0.1380225 0.1971359 0.2167543 0.2250588 0.2642639 0.2659741 0.2810940 0.2845190 0.3311638 0.3440971 0.3967531 0.4004015 0.4369223 0.4491999 0.7621171 0.7708277 0.8091265 0.8642996 1.0411354 1.0996598 1.1200506 1.1420948 1.2594708 1.2701225 1.3589669 1.4064116 1.4527777 1.4734850 1.5087370 1.5233995 1.5843066 1.6302157 1.6390280 1.6576420 1.7278129 1.7878333 1.8116770 1.8678361 1.9523428 1.9605402 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2070.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1553.144 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 473.339 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.40000 0.06667 538 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272257 -3.5255665 -3.5214826 -3.5198860 -3.5179632 -3.5176023 -2.2573551 -2.2573306 -2.2567181 -2.2566911 -2.2566071 -2.2564904 -2.2561545 -2.2560883 -2.2547286 -2.2546407 -0.3975554 -0.3675580 0.0848078 0.0885249 0.1388770 0.1965882 0.2163018 0.2253621 0.2640069 0.2663187 0.2813441 0.2847587 0.3311598 0.3439144 0.3938824 0.4022301 0.4401892 0.4504455 0.7510976 0.7870564 0.7986178 0.8756060 1.0239793 1.0947651 1.1286607 1.1360524 1.2488024 1.2958942 1.3651416 1.3965501 1.4246088 1.4780785 1.5163116 1.5335654 1.5837021 1.6092670 1.6529850 1.6851353 1.7306499 1.7929456 1.8138280 1.8676228 1.9342735 1.9759316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 511.135 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.40000 0.13333 539 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272254 -3.5255672 -3.5214820 -3.5198862 -3.5179647 -3.5176037 -2.2573849 -2.2573136 -2.2567270 -2.2566859 -2.2566223 -2.2564761 -2.2562047 -2.2561189 -2.2547691 -2.2546728 -0.3965336 -0.3684686 0.0821999 0.0872454 0.1412975 0.1948583 0.2148629 0.2264566 0.2633375 0.2671209 0.2820357 0.2853975 0.3311321 0.3433676 0.3901845 0.4036749 0.4482861 0.4545837 0.7422323 0.7792563 0.8113440 0.8945503 0.9922328 1.0891020 1.1074802 1.1403754 1.2657056 1.3157907 1.3552994 1.3910878 1.4075114 1.4640619 1.5147422 1.5385104 1.5838243 1.6297015 1.6821595 1.7132665 1.7381111 1.8087668 1.8210892 1.8661900 1.9124746 1.9904835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1422.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1422.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 533.434 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.40000 0.20000 540 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272254 -3.5255685 -3.5214832 -3.5198866 -3.5179659 -3.5176036 -2.2574034 -2.2573174 -2.2567244 -2.2566706 -2.2565978 -2.2564956 -2.2562521 -2.2561653 -2.2547227 -2.2547098 -0.3948852 -0.3699547 0.0783311 0.0857587 0.1449492 0.1919991 0.2123619 0.2284644 0.2623813 0.2680554 0.2829991 0.2863515 0.3310784 0.3425888 0.3873556 0.4046368 0.4554158 0.4646221 0.7387064 0.7607661 0.8392274 0.8979711 0.9755209 1.0595043 1.1007248 1.1407825 1.2717971 1.3221795 1.3438240 1.3811193 1.4201844 1.4552665 1.4978775 1.5328350 1.6107442 1.6763001 1.7167973 1.7287380 1.7471687 1.8264817 1.8352243 1.8608743 1.8960801 1.9954858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.40000 0.26667 541 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272259 -3.5255684 -3.5214835 -3.5198859 -3.5179649 -3.5176031 -2.2573849 -2.2573364 -2.2567258 -2.2566792 -2.2565647 -2.2564776 -2.2562717 -2.2562071 -2.2546727 -2.2546495 -0.3926910 -0.3719631 0.0741158 0.0842678 0.1494114 0.1884763 0.2090222 0.2310051 0.2612508 0.2689370 0.2839247 0.2874834 0.3310200 0.3418031 0.3851291 0.4060931 0.4606648 0.4787074 0.7359346 0.7500935 0.8676540 0.8765195 0.9801703 1.0307633 1.1026759 1.1385868 1.2357800 1.3126428 1.3635661 1.3797114 1.4171384 1.4610909 1.4813148 1.5526168 1.6497124 1.7177491 1.7363495 1.7536140 1.7571534 1.8161431 1.8549778 1.8618761 1.8922757 1.9870520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 508.087 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.40000 0.33333 542 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272263 -3.5255684 -3.5214836 -3.5198853 -3.5179639 -3.5176039 -2.2573837 -2.2573003 -2.2567190 -2.2566873 -2.2565584 -2.2564634 -2.2562879 -2.2562518 -2.2546642 -2.2546344 -0.3900654 -0.3744127 0.0703428 0.0829447 0.1541868 0.1848684 0.2053580 0.2334958 0.2600988 0.2696757 0.2846095 0.2885875 0.3309622 0.3411384 0.3832064 0.4081015 0.4652233 0.4930270 0.7264335 0.7540450 0.8490959 0.8926751 0.9700394 1.0364972 1.1017905 1.1377159 1.1962827 1.2871647 1.3630364 1.3738219 1.4530769 1.4607711 1.4677719 1.5971471 1.6926055 1.7271221 1.7402620 1.7618895 1.7891586 1.8095206 1.8570371 1.8837146 1.8889699 1.9761104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.40000 0.40000 543 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272263 -3.5255687 -3.5214845 -3.5198859 -3.5179641 -3.5176034 -2.2574003 -2.2573152 -2.2567248 -2.2566885 -2.2565363 -2.2564548 -2.2563212 -2.2562792 -2.2546496 -2.2546246 -0.3871693 -0.3771724 0.0675574 0.0819554 0.1585967 0.1817119 0.2021004 0.2354498 0.2591350 0.2701988 0.2850311 0.2894415 0.3309076 0.3406848 0.3816847 0.4100263 0.4686866 0.5050845 0.7184360 0.7600777 0.8351773 0.8896148 0.9758116 1.0515633 1.0923332 1.1453042 1.1678733 1.2526421 1.3611380 1.3689167 1.4466957 1.4562518 1.5174941 1.6435987 1.6955481 1.7318976 1.7390939 1.7681031 1.8119824 1.8181764 1.8624534 1.8823557 1.9095346 1.9583220 1.9995478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 497 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1364.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1534.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 496.014 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.689 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.40000 0.46667 544 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5272256 -3.5255685 -3.5214845 -3.5198852 -3.5179638 -3.5176013 -2.2573571 -2.2573048 -2.2566855 -2.2566626 -2.2564452 -2.2564262 -2.2562947 -2.2562694 -2.2546450 -2.2545689 -0.3843827 -0.3798838 0.0660903 0.0814266 0.1615229 0.1796576 0.2001284 0.2365271 0.2585781 0.2704878 0.2852287 0.2899104 0.3308852 0.3404810 0.3808370 0.4111895 0.4705672 0.5121688 0.7144688 0.7611647 0.8403970 0.8671851 1.0055635 1.0386063 1.0896702 1.1541884 1.1615976 1.2216439 1.3581204 1.3696983 1.4423673 1.4500522 1.5762852 1.6320854 1.6985221 1.7246248 1.7611944 1.7881570 1.7980262 1.8245230 1.8703226 1.8781019 1.9302010 1.9520456 1.9875445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 581.637 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.44000 0.00000 545 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5269961 -3.5259896 -3.5210773 -3.5201104 -3.5178934 -3.5176732 -2.2573392 -2.2573083 -2.2567000 -2.2566658 -2.2566255 -2.2565698 -2.2561396 -2.2561260 -2.2547127 -2.2547119 -0.3891550 -0.3702633 0.0799008 0.0812149 0.1528392 0.1899939 0.2189868 0.2243446 0.2677922 0.2687876 0.2794846 0.2822776 0.3311711 0.3423949 0.3900406 0.3905097 0.4385997 0.4464209 0.7706531 0.7766356 0.7947937 0.8389604 1.0608904 1.1122456 1.1183933 1.1325862 1.2526588 1.2548357 1.4070877 1.4293448 1.4697143 1.4914356 1.5327925 1.5410092 1.5757860 1.6086114 1.6131612 1.6240403 1.7440072 1.7701685 1.8414256 1.8603139 1.9572251 1.9844584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 484.813 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.513 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.44000 0.06667 546 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269968 -3.5259896 -3.5210768 -3.5201102 -3.5178926 -3.5176744 -2.2573463 -2.2573136 -2.2567100 -2.2566855 -2.2566444 -2.2565535 -2.2561633 -2.2561223 -2.2547335 -2.2547054 -0.3889128 -0.3704211 0.0790427 0.0807955 0.1532697 0.1896179 0.2187131 0.2243581 0.2673594 0.2690562 0.2797634 0.2824896 0.3311387 0.3420989 0.3879131 0.3928960 0.4412169 0.4478948 0.7549524 0.7833739 0.7968652 0.8524641 1.0426018 1.1014732 1.1168819 1.1337402 1.2501911 1.2892925 1.4012427 1.4164929 1.4506795 1.4938650 1.5202474 1.5519328 1.5805085 1.6031864 1.6273901 1.6493375 1.7485026 1.7715036 1.8413565 1.8644797 1.9505550 1.9889483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.44000 0.13333 547 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269955 -3.5259895 -3.5210764 -3.5201102 -3.5178929 -3.5176732 -2.2573448 -2.2572832 -2.2567091 -2.2566844 -2.2566111 -2.2565198 -2.2561762 -2.2561004 -2.2547551 -2.2546548 -0.3882004 -0.3708940 0.0766881 0.0795977 0.1545550 0.1884390 0.2178064 0.2246139 0.2665725 0.2693137 0.2805942 0.2830672 0.3310564 0.3413121 0.3864074 0.3950762 0.4485234 0.4522690 0.7417956 0.7645283 0.8234184 0.8764426 1.0059905 1.0727125 1.1103441 1.1366990 1.2794368 1.3335910 1.3732506 1.3920106 1.4366443 1.4823276 1.4974896 1.5561967 1.5930224 1.6386339 1.6570964 1.6762738 1.7594657 1.7788291 1.8428264 1.8749640 1.9382431 1.9951783 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 523.965 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.501 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.44000 0.20000 548 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269959 -3.5259893 -3.5210771 -3.5201087 -3.5178937 -3.5176742 -2.2573593 -2.2572778 -2.2567052 -2.2566863 -2.2565767 -2.2564926 -2.2562096 -2.2561558 -2.2547175 -2.2546935 -0.3870616 -0.3716807 0.0733510 0.0778426 0.1566352 0.1864677 0.2160982 0.2254436 0.2656868 0.2693150 0.2817992 0.2838935 0.3309288 0.3403328 0.3855860 0.3968404 0.4570532 0.4610964 0.7340915 0.7478103 0.8521747 0.8946041 0.9745086 1.0332113 1.1107617 1.1367864 1.2931008 1.3590999 1.3598529 1.3727174 1.4272568 1.4779489 1.4805219 1.5485908 1.6268428 1.6795969 1.6879811 1.6996246 1.7637732 1.8002890 1.8451887 1.8899304 1.9279579 1.9924702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 733.368 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.24000 0.44000 0.26667 549 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269972 -3.5259896 -3.5210783 -3.5201091 -3.5178927 -3.5176739 -2.2573691 -2.2573180 -2.2567376 -2.2567128 -2.2565619 -2.2564729 -2.2562793 -2.2562174 -2.2546651 -2.2546400 -0.3855658 -0.3727718 0.0696855 0.0758565 0.1593161 0.1840068 0.2137212 0.2267889 0.2647863 0.2691143 0.2830317 0.2849044 0.3307737 0.3394191 0.3849266 0.3985496 0.4643344 0.4740566 0.7294762 0.7381826 0.8761721 0.8893497 0.9663168 1.0048014 1.1122692 1.1352182 1.2568820 1.3215827 1.3829256 1.3914019 1.4324289 1.4661174 1.4971095 1.5486437 1.6677184 1.6928992 1.7217995 1.7299663 1.7677114 1.8198958 1.8445629 1.9073729 1.9235733 1.9779358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.090 471.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 484.813 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.44000 0.33333 550 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269968 -3.5259917 -3.5210784 -3.5201094 -3.5178933 -3.5176746 -2.2573762 -2.2573181 -2.2567218 -2.2566826 -2.2565457 -2.2564866 -2.2563147 -2.2562584 -2.2546694 -2.2546505 -0.3838066 -0.3741435 0.0663334 0.0739830 0.1622552 0.1814968 0.2111111 0.2282575 0.2639568 0.2688675 0.2840017 0.2859705 0.3306146 0.3387232 0.3841951 0.4002420 0.4709698 0.4872181 0.7232826 0.7407417 0.8573239 0.8927608 0.9648582 1.0152679 1.1110415 1.1331211 1.2154935 1.2792431 1.3817847 1.3955486 1.4615594 1.4782686 1.5017527 1.5774280 1.6976488 1.7111307 1.7192816 1.7687687 1.7777148 1.8211663 1.8500820 1.9118338 1.9291274 1.9717439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.44000 0.40000 551 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269965 -3.5259914 -3.5210781 -3.5201095 -3.5178926 -3.5176745 -2.2573481 -2.2573266 -2.2567255 -2.2567113 -2.2565005 -2.2564682 -2.2563138 -2.2562923 -2.2546573 -2.2546330 -0.3819053 -0.3757411 0.0638107 0.0725338 0.1649557 0.1793551 0.2088405 0.2294567 0.2633193 0.2686657 0.2846454 0.2868536 0.3305020 0.3382757 0.3835132 0.4016245 0.4760128 0.4980656 0.7204200 0.7479648 0.8359310 0.8737393 0.9871645 1.0404315 1.1009121 1.1331476 1.1840932 1.2394581 1.3758508 1.3929768 1.4647735 1.4934366 1.5347570 1.6226800 1.6901606 1.6991102 1.7504702 1.7780127 1.8055413 1.8106477 1.8625140 1.9014265 1.9360863 1.9757850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 498 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 498 128 allocate hpanel 0.5 MB dimensions 498 128 allocate spanelus 0.5 MB dimensions 498 128 allocate slen 0.5 MB dimensions 498 128 allocate x2 0.5 MB dimensions 498 128 allocate legendre 6.3 MB dimensions 498 13 128 allocate al,bl (row) 0.2 MB dimensions 498 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 498 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4116.866 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1764.371 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 499.014 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.103 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.44000 0.46667 552 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5269956 -3.5259913 -3.5210782 -3.5201095 -3.5178925 -3.5176719 -2.2573487 -2.2573269 -2.2567245 -2.2567041 -2.2564737 -2.2564410 -2.2563003 -2.2562708 -2.2546535 -2.2545672 -0.3801126 -0.3773675 0.0624648 0.0717453 0.1666990 0.1780331 0.2074949 0.2301245 0.2629727 0.2685573 0.2849714 0.2873490 0.3304440 0.3380657 0.3831019 0.4023980 0.4787153 0.5042613 0.7207240 0.7527613 0.8301054 0.8500904 1.0206034 1.0473302 1.0897850 1.1345100 1.1696676 1.2113476 1.3726309 1.3901606 1.4715577 1.4836876 1.5912870 1.6446613 1.6663310 1.6916679 1.7620499 1.7822407 1.8090463 1.8288608 1.8665552 1.8934262 1.9360993 1.9867663 1.9956104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1422.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 502.055 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.48000 0.00000 553 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5267103 -3.5263735 -3.5207093 -3.5203871 -3.5178203 -3.5177458 -2.2573714 -2.2573277 -2.2567226 -2.2567027 -2.2566333 -2.2566060 -2.2561520 -2.2561081 -2.2547525 -2.2547017 -0.3814007 -0.3750151 0.0768442 0.0771526 0.1669289 0.1795849 0.2211552 0.2230343 0.2700860 0.2707992 0.2792097 0.2802907 0.3339468 0.3385148 0.3857260 0.3860511 0.4408883 0.4435583 0.7748225 0.7830639 0.7946500 0.8155807 1.0820161 1.1025659 1.1228325 1.1292458 1.2444392 1.2463377 1.4373477 1.4394480 1.4994039 1.5068713 1.5399606 1.5737057 1.5764239 1.5767890 1.5916887 1.5937404 1.7297928 1.7528376 1.8597487 1.8841453 1.9666299 1.9924160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1414.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 530.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.513 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.48000 0.06667 554 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267104 -3.5263732 -3.5207093 -3.5203858 -3.5178198 -3.5177462 -2.2573539 -2.2573300 -2.2567161 -2.2567089 -2.2566244 -2.2566026 -2.2561305 -2.2561234 -2.2547279 -2.2547234 -0.3812787 -0.3750280 0.0761232 0.0766397 0.1670426 0.1794331 0.2209737 0.2229195 0.2697908 0.2706932 0.2795075 0.2805574 0.3338335 0.3382614 0.3854590 0.3871523 0.4430680 0.4453796 0.7612639 0.7707426 0.8119986 0.8309134 1.0639240 1.0859266 1.1213200 1.1292403 1.2580325 1.2723604 1.4234175 1.4268865 1.4836136 1.5013082 1.5262516 1.5682249 1.5812762 1.5980815 1.6085011 1.6196269 1.7330607 1.7520969 1.8627729 1.8875839 1.9657167 1.9919930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1590.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.48000 0.13333 555 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267103 -3.5263732 -3.5207099 -3.5203854 -3.5178201 -3.5177463 -2.2573548 -2.2573517 -2.2567193 -2.2567141 -2.2565843 -2.2565559 -2.2561696 -2.2561410 -2.2547109 -2.2546948 -0.3809246 -0.3750736 0.0741709 0.0751301 0.1674108 0.1789836 0.2204070 0.2226650 0.2691077 0.2702802 0.2803426 0.2812592 0.3335287 0.3376073 0.3858454 0.3887945 0.4493510 0.4506491 0.7453523 0.7530206 0.8390145 0.8571440 1.0257428 1.0487403 1.1203716 1.1297448 1.2966473 1.3167969 1.3891435 1.3969250 1.4607306 1.4785753 1.5200231 1.5644800 1.6083820 1.6289998 1.6390822 1.6538663 1.7461973 1.7528063 1.8709123 1.8966486 1.9631843 1.9899621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 523.965 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.48000 0.20000 556 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267104 -3.5263726 -3.5207102 -3.5203854 -3.5178198 -3.5177465 -2.2573500 -2.2573143 -2.2567194 -2.2567144 -2.2565709 -2.2565500 -2.2561934 -2.2561772 -2.2546876 -2.2546789 -0.3803717 -0.3751701 0.0713844 0.0728899 0.1680623 0.1782689 0.2194336 0.2224847 0.2682855 0.2696356 0.2815163 0.2822285 0.3331395 0.3368189 0.3865558 0.3904081 0.4582290 0.4593322 0.7340565 0.7387123 0.8670810 0.8824593 0.9874047 1.0083324 1.1209751 1.1300032 1.3163253 1.3416790 1.3714245 1.3771266 1.4429926 1.4600624 1.5228547 1.5623536 1.6432321 1.6553171 1.6667428 1.6790018 1.7613241 1.7730615 1.8811511 1.9090077 1.9603642 1.9842899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 508.087 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.48000 0.26667 557 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267105 -3.5263727 -3.5207102 -3.5203854 -3.5178195 -3.5177464 -2.2573532 -2.2573170 -2.2567163 -2.2567080 -2.2565565 -2.2565005 -2.2562208 -2.2561975 -2.2546614 -2.2546550 -0.3796722 -0.3753440 0.0682707 0.0703391 0.1689569 0.1773944 0.2181579 0.2224731 0.2674702 0.2689255 0.2827601 0.2833034 0.3327582 0.3361072 0.3871341 0.3918119 0.4676184 0.4706714 0.7275653 0.7305124 0.8859898 0.8928939 0.9665037 0.9817632 1.1215630 1.1294921 1.2796415 1.3029267 1.3914733 1.3981198 1.4495580 1.4632592 1.5315628 1.5607364 1.6568960 1.6825803 1.6882344 1.7091592 1.7815383 1.7981284 1.8887498 1.9203780 1.9599229 1.9719124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 523.965 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.48000 0.33333 558 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267108 -3.5263730 -3.5207100 -3.5203854 -3.5178204 -3.5177472 -2.2573258 -2.2572897 -2.2567099 -2.2566963 -2.2565068 -2.2564854 -2.2562743 -2.2562675 -2.2546579 -2.2546469 -0.3788904 -0.3756212 0.0653692 0.0679279 0.1699672 0.1765103 0.2168381 0.2225792 0.2667630 0.2682915 0.2838271 0.2843522 0.3324422 0.3355585 0.3874328 0.3929381 0.4765643 0.4819082 0.7246685 0.7306477 0.8693198 0.8827881 0.9750062 0.9936097 1.1199110 1.1274346 1.2367348 1.2589536 1.3888957 1.3964906 1.4891006 1.4925666 1.5439380 1.5663346 1.6588992 1.6762248 1.7315874 1.7515902 1.7906204 1.8048833 1.8934384 1.9256425 1.9550947 1.9720924 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1257.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 523.965 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.24000 0.48000 0.40000 559 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267107 -3.5263731 -3.5207102 -3.5203856 -3.5178196 -3.5177471 -2.2573279 -2.2572944 -2.2567306 -2.2566890 -2.2564899 -2.2564639 -2.2563195 -2.2562976 -2.2546448 -2.2546248 -0.3781005 -0.3760158 0.0631503 0.0660636 0.1708904 0.1757658 0.2157513 0.2227130 0.2662531 0.2678294 0.2845899 0.2851922 0.3322195 0.3352023 0.3875254 0.3937260 0.4834909 0.4908768 0.7265748 0.7361941 0.8440411 0.8574099 1.0041924 1.0230777 1.1115962 1.1224406 1.2019983 1.2209533 1.3820659 1.3890523 1.5095025 1.5318014 1.5555024 1.5951904 1.6605347 1.6639507 1.7643118 1.7777612 1.7910931 1.7989304 1.8991518 1.9265478 1.9480979 1.9799330 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 499 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4141.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1242.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 517.715 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.24000 0.48000 0.46667 560 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5267100 -3.5263743 -3.5207103 -3.5203858 -3.5178195 -3.5177459 -2.2573349 -2.2573142 -2.2567228 -2.2566829 -2.2564723 -2.2564567 -2.2563010 -2.2562961 -2.2546513 -2.2546350 -0.3774115 -0.3764885 0.0619535 0.0650504 0.1714749 0.1753141 0.2151350 0.2227981 0.2659900 0.2675900 0.2849920 0.2856464 0.3320965 0.3350344 0.3875327 0.3941305 0.4872283 0.4958386 0.7306014 0.7421059 0.8292168 0.8366691 1.0358425 1.0467897 1.0965409 1.1125714 1.1839031 1.1979735 1.3781726 1.3843029 1.5222060 1.5311661 1.5944515 1.6203046 1.6514464 1.6604753 1.7518276 1.7610233 1.8171109 1.8251159 1.9008497 1.9257509 1.9385997 1.9736018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1265.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 544.112 Mflops Seclr4(Backtransform (CPU)) : 0.010 365.406 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.28000 0.00000 561 MATRIX SIZE 502 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5276324 -3.5246450 -3.5223716 -3.5194866 -3.5181096 -3.5174601 -2.2574984 -2.2574702 -2.2567590 -2.2567222 -2.2566701 -2.2563582 -2.2561939 -2.2560761 -2.2547608 -2.2547594 -0.4175261 -0.3648514 0.1033942 0.1068372 0.1188416 0.1990730 0.2127579 0.2261427 0.2499193 0.2669238 0.2866059 0.2883076 0.3375964 0.3435290 0.4253680 0.4267806 0.4390579 0.4437239 0.7368127 0.7780010 0.8370487 0.9180192 1.0094091 1.1191345 1.1209891 1.1301592 1.1728505 1.2810965 1.3747551 1.3800206 1.3956785 1.4091532 1.4996985 1.5465079 1.5900453 1.5956494 1.6672846 1.6981918 1.7215848 1.7356352 1.7789567 1.8122384 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2146.460 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1287.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 686.867 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.786 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.28000 0.06667 562 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5276324 -3.5246460 -3.5223726 -3.5194868 -3.5181113 -3.5174592 -2.2574993 -2.2574691 -2.2567789 -2.2567290 -2.2566822 -2.2563952 -2.2562038 -2.2561034 -2.2548233 -2.2547452 -0.4170080 -0.3654757 0.1026481 0.1066204 0.1196438 0.1985422 0.2117416 0.2272280 0.2504789 0.2668596 0.2867180 0.2888619 0.3375907 0.3435197 0.4174723 0.4308759 0.4335536 0.4538187 0.7412451 0.7802012 0.8291249 0.9202541 1.0001492 1.1148477 1.1301678 1.1403283 1.1702654 1.2779794 1.3306396 1.3476675 1.4274993 1.4590411 1.5035947 1.5394823 1.5991834 1.6023593 1.6557471 1.6700355 1.7160081 1.7577714 1.8004438 1.8184437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1430.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 408.850 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.081 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.28000 0.13333 563 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5276315 -3.5246469 -3.5223727 -3.5194866 -3.5181124 -3.5174586 -2.2574888 -2.2574636 -2.2567828 -2.2566741 -2.2565699 -2.2564233 -2.2562440 -2.2561091 -2.2548540 -2.2547388 -0.4154706 -0.3673115 0.0998795 0.1068883 0.1220203 0.1970056 0.2087421 0.2299679 0.2518212 0.2670987 0.2870591 0.2903319 0.3375793 0.3435170 0.4083782 0.4233480 0.4395699 0.4671396 0.7542102 0.7859514 0.8117267 0.9125708 0.9952108 1.1163354 1.1292724 1.1622670 1.1635322 1.2632332 1.2992993 1.3072840 1.4642941 1.5051952 1.5195080 1.5378413 1.6103543 1.6197018 1.6284072 1.6597108 1.6872918 1.7965274 1.8343972 1.8349656 1.9711133 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1414.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1590.794 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 514.196 Mflops Seclr4(Backtransform (CPU)) : 0.020 186.594 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.28000 0.20000 564 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5276315 -3.5246454 -3.5223722 -3.5194861 -3.5181107 -3.5174609 -2.2574759 -2.2574163 -2.2567762 -2.2566907 -2.2565509 -2.2564042 -2.2562621 -2.2561288 -2.2548565 -2.2547191 -0.4129689 -0.3702533 0.0956644 0.1078908 0.1258640 0.1946805 0.2039521 0.2332991 0.2528285 0.2687452 0.2875561 0.2921293 0.3375694 0.3435287 0.3994653 0.4189641 0.4441480 0.4811291 0.7748187 0.7842934 0.8013176 0.8885500 1.0090260 1.1186281 1.1215308 1.1517189 1.1659395 1.2402755 1.2609269 1.3244236 1.4646586 1.5075518 1.5488748 1.5775322 1.6034461 1.6322401 1.6503670 1.6603819 1.6652906 1.8192924 1.8471311 1.8682629 1.9434572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 371.706 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.28000 0.26667 565 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5276323 -3.5246447 -3.5223736 -3.5194859 -3.5181099 -3.5174592 -2.2575151 -2.2574179 -2.2567789 -2.2566950 -2.2565149 -2.2564065 -2.2562525 -2.2561754 -2.2547451 -2.2546733 -0.4095950 -0.3741325 0.0911802 0.1092676 0.1309765 0.1919144 0.1977232 0.2364717 0.2524861 0.2723541 0.2881328 0.2934884 0.3375411 0.3435218 0.3915234 0.4179850 0.4474566 0.4950240 0.7647794 0.8018606 0.8061261 0.8673869 1.0267395 1.0956497 1.1133928 1.1482344 1.1572961 1.2240062 1.2351057 1.3668924 1.4377327 1.5020788 1.5594480 1.6007711 1.6236870 1.6462637 1.6647053 1.6728667 1.6971339 1.8008064 1.8626183 1.8917931 1.9481068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.28000 0.33333 566 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5276318 -3.5246459 -3.5223749 -3.5194855 -3.5181105 -3.5174588 -2.2575210 -2.2573795 -2.2567955 -2.2567613 -2.2564476 -2.2564223 -2.2562843 -2.2561763 -2.2547242 -2.2546960 -0.4054883 -0.3787225 0.0872564 0.1107106 0.1369815 0.1891992 0.1906176 0.2393004 0.2510105 0.2770640 0.2886611 0.2937397 0.3375093 0.3435130 0.3851196 0.4197877 0.4497113 0.5079373 0.7445841 0.8004836 0.8339178 0.8667317 1.0316175 1.0570480 1.1026844 1.1498779 1.1604847 1.2140004 1.2193804 1.3954233 1.4251478 1.4992870 1.5619842 1.5905533 1.6250842 1.6652963 1.7052070 1.7146619 1.7386361 1.7683461 1.8789423 1.8962215 1.9571681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2121.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1272.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.010 385.839 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.28000 0.40000 567 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5276319 -3.5246463 -3.5223753 -3.5194864 -3.5181094 -3.5174588 -2.2575125 -2.2574048 -2.2568070 -2.2567771 -2.2564089 -2.2563961 -2.2562949 -2.2562793 -2.2547065 -2.2546586 -0.4008712 -0.3837174 0.0844035 0.1119173 0.1431150 0.1836009 0.1870161 0.2418839 0.2489820 0.2818982 0.2890758 0.2925614 0.3374719 0.3435064 0.3806641 0.4228004 0.4510998 0.5184740 0.7276403 0.7884690 0.8689637 0.8820947 1.0151349 1.0151597 1.1055645 1.1525752 1.1641657 1.2099638 1.2155418 1.3597943 1.4812777 1.4991862 1.5643896 1.5766710 1.6191253 1.6500017 1.7482927 1.7587678 1.7724473 1.7822759 1.8748928 1.8782537 1.9586428 1.9968238 1.9983422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1600.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 487.711 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.28000 0.46667 568 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5276340 -3.5246455 -3.5223756 -3.5194859 -3.5181097 -3.5174598 -2.2574680 -2.2574132 -2.2568308 -2.2568034 -2.2564275 -2.2564001 -2.2563531 -2.2562910 -2.2547483 -2.2546770 -0.3963818 -0.3884139 0.0829119 0.1126089 0.1476170 0.1786062 0.1857855 0.2443119 0.2467308 0.2862694 0.2893026 0.2900387 0.3374657 0.3435073 0.3783857 0.4250103 0.4517528 0.5246374 0.7176119 0.7809182 0.8974442 0.9007688 0.9793856 0.9963336 1.1125003 1.1544860 1.1619327 1.2052894 1.2264122 1.3330312 1.5000818 1.5386124 1.5670001 1.5681418 1.6015597 1.6153929 1.7912574 1.7947940 1.7965654 1.8166184 1.8448183 1.8478301 1.9497892 1.9830877 1.9940348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.020 184.375 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.32000 0.00000 569 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5276524 -3.5251376 -3.5218967 -3.5194762 -3.5180572 -3.5175092 -2.2574096 -2.2574035 -2.2567786 -2.2567189 -2.2566742 -2.2564199 -2.2561700 -2.2560776 -2.2547289 -2.2546808 -0.4086709 -0.3631441 0.0952409 0.1065123 0.1197484 0.2039478 0.2149775 0.2232256 0.2554154 0.2634200 0.2799841 0.2854988 0.3348105 0.3440828 0.4128970 0.4234016 0.4311240 0.4401564 0.7326905 0.7637682 0.8191617 0.8896976 1.0190002 1.1250999 1.1354133 1.1886743 1.1907554 1.3086450 1.3585379 1.3599908 1.4053958 1.4208696 1.5280487 1.5512796 1.6311260 1.6333240 1.6536082 1.6699023 1.7003630 1.7629850 1.7706861 1.8376214 1.9567857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 508.087 Mflops Seclr4(Backtransform (CPU)) : 0.020 185.113 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.32000 0.06667 570 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276520 -3.5251369 -3.5218976 -3.5194763 -3.5180588 -3.5175102 -2.2574191 -2.2573892 -2.2567410 -2.2567137 -2.2566362 -2.2564187 -2.2561863 -2.2560946 -2.2547763 -2.2546999 -0.4082075 -0.3636630 0.0947502 0.1068108 0.1196261 0.2033653 0.2137941 0.2242909 0.2558481 0.2634490 0.2801657 0.2858820 0.3348136 0.3440671 0.4081808 0.4214719 0.4332722 0.4460296 0.7361547 0.7671163 0.8101428 0.8975864 1.0036077 1.1279165 1.1455815 1.1826652 1.1940786 1.3030750 1.3194822 1.3603101 1.4096204 1.4662928 1.5262050 1.5546153 1.6172211 1.6352273 1.6521340 1.6587874 1.7302405 1.7491215 1.7863926 1.8481948 1.9562979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1414.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 628.462 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.757 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.32000 0.13333 571 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276525 -3.5251378 -3.5218979 -3.5194761 -3.5180587 -3.5175112 -2.2574198 -2.2573728 -2.2567460 -2.2567211 -2.2566306 -2.2564471 -2.2562295 -2.2561095 -2.2548170 -2.2546888 -0.4068355 -0.3651947 0.0931415 0.1075054 0.1199801 0.2015779 0.2104221 0.2271493 0.2565760 0.2639746 0.2806686 0.2868904 0.3348155 0.3440508 0.3998860 0.4173476 0.4386182 0.4574551 0.7461203 0.7764575 0.7921882 0.9058245 0.9818141 1.1297598 1.1500977 1.1747723 1.1987628 1.2893345 1.2961881 1.3266303 1.4506688 1.5006230 1.5406014 1.5560880 1.6004689 1.6280657 1.6494510 1.6766368 1.7253791 1.7749196 1.8106031 1.8720841 1.9518903 1.9940551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1414.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 514.196 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.513 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.32000 0.20000 572 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276524 -3.5251379 -3.5218984 -3.5194759 -3.5180582 -3.5175123 -2.2574193 -2.2573694 -2.2567270 -2.2567046 -2.2565721 -2.2564575 -2.2562564 -2.2561413 -2.2548229 -2.2546796 -0.4046064 -0.3676590 0.0903351 0.1082992 0.1220167 0.1986627 0.2052764 0.2309485 0.2563942 0.2659817 0.2813863 0.2880986 0.3348072 0.3440116 0.3916441 0.4148606 0.4435899 0.4708766 0.7597708 0.7716193 0.7950151 0.8898367 0.9859262 1.1225839 1.1287688 1.1684509 1.1996905 1.2608463 1.2916295 1.3346398 1.4501785 1.5124245 1.5601271 1.5856022 1.5940681 1.6406345 1.6533687 1.6996568 1.7130322 1.8069225 1.8342543 1.8993911 1.9318107 1.9759800 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 537.634 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.32000 0.26667 573 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276514 -3.5251383 -3.5218983 -3.5194756 -3.5180585 -3.5175102 -2.2574156 -2.2573363 -2.2567267 -2.2567062 -2.2565222 -2.2564344 -2.2562794 -2.2561584 -2.2546845 -2.2546613 -0.4016092 -0.3709278 0.0867870 0.1092065 0.1259640 0.1945973 0.1993465 0.2348495 0.2551080 0.2692780 0.2822067 0.2889366 0.3348001 0.3439456 0.3844414 0.4148108 0.4475057 0.4851265 0.7492226 0.7823258 0.8155205 0.8626465 1.0051153 1.0853693 1.1153479 1.1611077 1.1992613 1.2389439 1.2794517 1.3769684 1.4213690 1.5100938 1.5716940 1.6044158 1.6175457 1.6698520 1.6795812 1.6937574 1.7422546 1.8100195 1.8494074 1.9204167 1.9243563 1.9772851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1397.239 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 523.965 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.32000 0.33333 574 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276515 -3.5251384 -3.5218991 -3.5194757 -3.5180584 -3.5175101 -2.2574375 -2.2573377 -2.2567500 -2.2567125 -2.2564842 -2.2564472 -2.2562946 -2.2562244 -2.2546656 -2.2546593 -0.3979741 -0.3748239 0.0833181 0.1102182 0.1312052 0.1886759 0.1946266 0.2383982 0.2532316 0.2729800 0.2829900 0.2889537 0.3347905 0.3438628 0.3787183 0.4166459 0.4503420 0.4991048 0.7329751 0.7940528 0.8327010 0.8563106 1.0101000 1.0534318 1.0952431 1.1642219 1.1979812 1.2245852 1.2677251 1.3750150 1.4427146 1.5073602 1.5603935 1.6126763 1.6560944 1.6700059 1.7201120 1.7266844 1.7772161 1.7796997 1.8680615 1.9279056 1.9312510 1.9829399 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1257.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.180 931.493 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.251 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.28000 0.32000 0.40000 575 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276523 -3.5251390 -3.5218987 -3.5194758 -3.5180563 -3.5175107 -2.2574488 -2.2573432 -2.2567539 -2.2567308 -2.2564688 -2.2564268 -2.2563106 -2.2562700 -2.2546465 -2.2546198 -0.3939015 -0.3791011 0.0806446 0.1111279 0.1367038 0.1819888 0.1917072 0.2414332 0.2511655 0.2763649 0.2837484 0.2880251 0.3347743 0.3438164 0.3747702 0.4190902 0.4521844 0.5110320 0.7200133 0.7854958 0.8525504 0.8798996 0.9858458 1.0220068 1.1005570 1.1732976 1.1936689 1.2135191 1.2596318 1.3442698 1.5006390 1.5081248 1.5482304 1.6193654 1.6492306 1.6720305 1.7503414 1.7638212 1.7885392 1.8136463 1.8706951 1.9173187 1.9333216 1.9818904 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1257.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 429.920 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.32000 0.46667 576 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276523 -3.5251385 -3.5218990 -3.5194751 -3.5180571 -3.5175106 -2.2574246 -2.2573361 -2.2567507 -2.2567301 -2.2564108 -2.2563978 -2.2563509 -2.2563112 -2.2547103 -2.2546248 -0.3899334 -0.3831821 0.0792072 0.1116703 0.1406554 0.1772903 0.1902196 0.2436246 0.2494060 0.2786053 0.2846640 0.2864940 0.3347752 0.3437921 0.3727637 0.4207462 0.4531013 0.5182046 0.7124692 0.7762202 0.8772632 0.8988885 0.9662200 0.9890325 1.1141644 1.1844167 1.1897049 1.2013618 1.2564996 1.3248965 1.5093494 1.5374419 1.5639204 1.6188067 1.6297097 1.6430177 1.7815520 1.8019938 1.8146483 1.8445557 1.8512848 1.8903012 1.9325015 1.9747202 1.9904354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2083.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.36000 0.00000 577 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5276053 -3.5256041 -3.5214502 -3.5195281 -3.5180017 -3.5175648 -2.2573558 -2.2573182 -2.2567304 -2.2567054 -2.2566432 -2.2564876 -2.2561510 -2.2560864 -2.2547153 -2.2546995 -0.3996182 -0.3624785 0.0873066 0.0944555 0.1333948 0.2055856 0.2169333 0.2224358 0.2613169 0.2620374 0.2749559 0.2824261 0.3324103 0.3447577 0.4013354 0.4115203 0.4301595 0.4384631 0.7343588 0.7529343 0.8004518 0.8619146 1.0345436 1.1329355 1.1470421 1.1914305 1.2462702 1.3107123 1.3465709 1.3726228 1.4239495 1.4367160 1.5459065 1.5505663 1.6248581 1.6431665 1.6582145 1.6849708 1.7033907 1.7403673 1.8197489 1.8455974 1.9239111 1.9943232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.36000 0.06667 578 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276055 -3.5256047 -3.5214496 -3.5195282 -3.5180022 -3.5175656 -2.2573623 -2.2573321 -2.2567344 -2.2567059 -2.2566391 -2.2565008 -2.2561880 -2.2561149 -2.2547638 -2.2546810 -0.3992229 -0.3628806 0.0868874 0.0947401 0.1330749 0.2049796 0.2158987 0.2231003 0.2609028 0.2627887 0.2752351 0.2826798 0.3324047 0.3447048 0.3980333 0.4107196 0.4335672 0.4413480 0.7341059 0.7597122 0.7908318 0.8727771 1.0156467 1.1378540 1.1516076 1.1852011 1.2482967 1.2977330 1.3473732 1.3828327 1.3922522 1.4789515 1.5338390 1.5649309 1.6021005 1.6346999 1.6730881 1.6948870 1.7186718 1.7470729 1.8116406 1.8563888 1.9237300 1.9918882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.36000 0.13333 579 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276058 -3.5256041 -3.5214495 -3.5195280 -3.5180013 -3.5175676 -2.2573488 -2.2573114 -2.2567674 -2.2567275 -2.2566402 -2.2564760 -2.2562103 -2.2561123 -2.2547699 -2.2546850 -0.3980535 -0.3640696 0.0855970 0.0955528 0.1325730 0.2027754 0.2130079 0.2252434 0.2601138 0.2643686 0.2760218 0.2833597 0.3324093 0.3445659 0.3915056 0.4090726 0.4395991 0.4499849 0.7369064 0.7703575 0.7784289 0.8918668 0.9818737 1.1357738 1.1410164 1.1827184 1.2551163 1.2936824 1.3204995 1.3644027 1.4260395 1.4969063 1.5419788 1.5653191 1.6020973 1.6256066 1.6752608 1.7226604 1.7508232 1.7596420 1.8081563 1.8733021 1.9215685 1.9845327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1422.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 487.711 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.36000 0.20000 580 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276066 -3.5256059 -3.5214500 -3.5195278 -3.5180018 -3.5175673 -2.2573519 -2.2573182 -2.2567628 -2.2567438 -2.2566131 -2.2564931 -2.2562504 -2.2561560 -2.2547386 -2.2546700 -0.3961594 -0.3659937 0.0834540 0.0967815 0.1328215 0.1986784 0.2088692 0.2286285 0.2589762 0.2662434 0.2772009 0.2842077 0.3324062 0.3443403 0.3848918 0.4081310 0.4450540 0.4625867 0.7432941 0.7554342 0.8001008 0.8936261 0.9665652 1.0975221 1.1389074 1.1779509 1.2493363 1.2814893 1.3345882 1.3524615 1.4331091 1.5012944 1.5484316 1.5724701 1.6240784 1.6466984 1.6814745 1.7367116 1.7711958 1.7852329 1.8237024 1.8850462 1.9133775 1.9759487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1414.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.513 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.36000 0.26667 581 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276053 -3.5256070 -3.5214501 -3.5195277 -3.5180023 -3.5175662 -2.2573833 -2.2572881 -2.2567678 -2.2567295 -2.2565655 -2.2564871 -2.2562927 -2.2561696 -2.2546773 -2.2546566 -0.3936232 -0.3685656 0.0807413 0.0982522 0.1344485 0.1930266 0.2043332 0.2325018 0.2575447 0.2680447 0.2785923 0.2848803 0.3323946 0.3440643 0.3791222 0.4085626 0.4496824 0.4768986 0.7347093 0.7623170 0.8276934 0.8672984 0.9810509 1.0574285 1.1247463 1.1696623 1.2315633 1.2711324 1.3311150 1.3812070 1.4193619 1.5022342 1.5547176 1.5902136 1.6508393 1.6897208 1.7000256 1.7313788 1.7983385 1.8100257 1.8316386 1.8823464 1.9180411 1.9743529 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 537.634 Mflops Seclr4(Backtransform (CPU)) : 0.020 190.625 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.36000 0.33333 582 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276051 -3.5256062 -3.5214504 -3.5195270 -3.5180007 -3.5175658 -2.2573806 -2.2572945 -2.2567520 -2.2567177 -2.2564854 -2.2564588 -2.2562864 -2.2562196 -2.2546611 -2.2546321 -0.3905635 -0.3716601 0.0779994 0.0997219 0.1374207 0.1865458 0.2002142 0.2361765 0.2559492 0.2695610 0.2800334 0.2850981 0.3323837 0.3438172 0.3745450 0.4100050 0.4533037 0.4912307 0.7230930 0.7779339 0.8386791 0.8593805 0.9840723 1.0382587 1.0958164 1.1684890 1.2166154 1.2587829 1.3211849 1.3721951 1.4604324 1.4997198 1.5392459 1.6379349 1.6676170 1.7073988 1.7337650 1.7458752 1.7892512 1.8315064 1.8471385 1.8878025 1.9285199 1.9712623 1.9932289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1265.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 511.135 Mflops Seclr4(Backtransform (CPU)) : 0.020 192.153 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.36000 0.40000 583 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276057 -3.5256066 -3.5214505 -3.5195277 -3.5180007 -3.5175662 -2.2573809 -2.2573089 -2.2567531 -2.2567325 -2.2564803 -2.2564408 -2.2563247 -2.2562757 -2.2546600 -2.2546355 -0.3871560 -0.3750966 0.0758059 0.1009222 0.1410283 0.1803675 0.1971144 0.2391707 0.2543962 0.2706433 0.2814408 0.2847480 0.3323645 0.3436277 0.3713722 0.4116410 0.4557800 0.5034165 0.7156475 0.7817636 0.8342024 0.8864683 0.9608717 1.0300446 1.0857836 1.1681990 1.2051394 1.2407820 1.3185043 1.3541935 1.4973441 1.5194286 1.5280467 1.6663005 1.6820420 1.6985214 1.7394953 1.7769733 1.7971508 1.8572020 1.8650547 1.8976379 1.9286357 1.9541761 1.9929016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 694.444 Mflops Seclr4(Backtransform (CPU)) : 0.020 190.625 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.36000 0.46667 584 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276060 -3.5256060 -3.5214510 -3.5195266 -3.5180004 -3.5175660 -2.2573798 -2.2572941 -2.2567442 -2.2567405 -2.2564422 -2.2564089 -2.2563262 -2.2563073 -2.2546779 -2.2546125 -0.3838385 -0.3784306 0.0745993 0.1016008 0.1437813 0.1762640 0.1954492 0.2409625 0.2533349 0.2712193 0.2827657 0.2839167 0.3323677 0.3435438 0.3697466 0.4126855 0.4570392 0.5106435 0.7124741 0.7736077 0.8538007 0.8884405 0.9624314 0.9964484 1.1046374 1.1608699 1.2000998 1.2266519 1.3203992 1.3430081 1.5005208 1.5142248 1.5835330 1.6417047 1.6793584 1.6920968 1.7619066 1.7977578 1.8180773 1.8572705 1.8919113 1.9067707 1.9230228 1.9290754 1.9923525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2121.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.513 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.40000 0.00000 585 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5274942 -3.5260392 -3.5210347 -3.5196414 -3.5179419 -3.5176251 -2.2573007 -2.2572935 -2.2567571 -2.2567190 -2.2566850 -2.2565666 -2.2561454 -2.2561436 -2.2547236 -2.2546954 -0.3907686 -0.3631991 0.0803345 0.0842430 0.1473320 0.2023581 0.2187660 0.2233374 0.2631335 0.2665379 0.2717633 0.2794342 0.3312170 0.3451869 0.3919329 0.3980678 0.4308240 0.4370448 0.7413590 0.7464233 0.7829225 0.8354462 1.0542191 1.1402731 1.1585615 1.1822626 1.2754350 1.2913704 1.3622974 1.4087382 1.4496317 1.4543111 1.5480991 1.5676590 1.5978125 1.6233428 1.6412102 1.6946046 1.7374755 1.7659509 1.8057513 1.8525151 1.9372122 1.9530423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1047.929 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 508.087 Mflops Seclr4(Backtransform (CPU)) : 0.020 188.251 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.40000 0.06667 586 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5274933 -3.5260385 -3.5210347 -3.5196413 -3.5179408 -3.5176251 -2.2573278 -2.2572614 -2.2567578 -2.2567190 -2.2566544 -2.2565339 -2.2561554 -2.2560951 -2.2547249 -2.2546824 -0.3904550 -0.3634747 0.0799659 0.0844556 0.1469030 0.2017418 0.2181069 0.2234340 0.2627700 0.2669120 0.2722006 0.2796533 0.3312257 0.3450471 0.3893717 0.3986441 0.4339317 0.4390360 0.7331221 0.7602885 0.7733969 0.8478989 1.0332667 1.1416700 1.1542154 1.1827111 1.2691868 1.3124386 1.3618338 1.3935334 1.4235696 1.4930931 1.5395076 1.5665863 1.5955328 1.6178909 1.6649652 1.7060532 1.7370624 1.7722597 1.8079265 1.8532893 1.9253301 1.9639219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1272.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 514.196 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.513 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.40000 0.13333 587 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5274927 -3.5260392 -3.5210342 -3.5196414 -3.5179416 -3.5176260 -2.2573455 -2.2572598 -2.2567674 -2.2566974 -2.2566171 -2.2565408 -2.2562010 -2.2561139 -2.2547644 -2.2546827 -0.3895297 -0.3642931 0.0788887 0.0850489 0.1459807 0.1994400 0.2161527 0.2242835 0.2619647 0.2674652 0.2735050 0.2802307 0.3312250 0.3446337 0.3846592 0.3989339 0.4406707 0.4456169 0.7292159 0.7546842 0.7834786 0.8717949 0.9935910 1.1124907 1.1523147 1.1879428 1.2827092 1.3270326 1.3397102 1.3912680 1.4196991 1.4972754 1.5456237 1.5557763 1.6120757 1.6263123 1.6962850 1.7310000 1.7392877 1.7885394 1.8163153 1.8549216 1.9065031 1.9784981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2133.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1280.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 517.269 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.40000 0.20000 588 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5274931 -3.5260399 -3.5210341 -3.5196412 -3.5179413 -3.5176262 -2.2573561 -2.2572722 -2.2568150 -2.2567291 -2.2566096 -2.2565092 -2.2562284 -2.2561449 -2.2547290 -2.2546635 -0.3880379 -0.3656280 0.0772033 0.0859345 0.1453488 0.1951520 0.2130731 0.2264415 0.2609817 0.2676874 0.2753818 0.2810090 0.3312031 0.3440708 0.3799820 0.3991176 0.4470860 0.4571767 0.7304358 0.7405320 0.8100040 0.8905475 0.9600092 1.0687162 1.1502234 1.1842698 1.2701442 1.3260617 1.3551804 1.3780564 1.4333528 1.4952572 1.5432243 1.5503400 1.6481064 1.6597527 1.7139164 1.7432597 1.7627099 1.8118754 1.8334060 1.8569328 1.8862900 1.9890555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 509 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2197.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1318.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 488.416 Mflops Seclr4(Backtransform (CPU)) : 0.010 395.099 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.40000 0.26667 589 MATRIX SIZE 509 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5274942 -3.5260422 -3.5210351 -3.5196417 -3.5179429 -3.5176258 -2.2573888 -2.2573219 -2.2568280 -2.2567770 -2.2566139 -2.2565300 -2.2563107 -2.2562320 -2.2546889 -2.2546750 -0.3860541 -0.3674333 0.0751278 0.0869971 0.1456214 0.1895087 0.2094096 0.2294348 0.2598861 0.2675982 0.2773094 0.2817792 0.3311555 0.3434758 0.3758748 0.3997268 0.4529065 0.4709160 0.7238265 0.7448088 0.8400321 0.8778226 0.9593611 1.0272645 1.1370299 1.1758933 1.2429095 1.3048683 1.3697300 1.3983182 1.4363067 1.5013070 1.5346933 1.5689884 1.6861109 1.7050382 1.7238098 1.7482525 1.7939052 1.8223762 1.8551272 1.8609618 1.8746697 1.9872673 1.9961020 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2172.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1448.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 496.472 Mflops Seclr4(Backtransform (CPU)) : 0.020 196.000 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.40000 0.33333 590 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5274946 -3.5260420 -3.5210355 -3.5196407 -3.5179417 -3.5176264 -2.2573958 -2.2573195 -2.2567977 -2.2567686 -2.2565811 -2.2564907 -2.2563348 -2.2562601 -2.2546911 -2.2546608 -0.3836818 -0.3696346 0.0730347 0.0880771 0.1469466 0.1835044 0.2058570 0.2324954 0.2587838 0.2673477 0.2789970 0.2823499 0.3311071 0.3430113 0.3725574 0.4006915 0.4576939 0.4845984 0.7171115 0.7595431 0.8465980 0.8715457 0.9601363 1.0135277 1.1069707 1.1693986 1.2246332 1.2746654 1.3710351 1.4028951 1.4779096 1.4999116 1.5193232 1.6174410 1.7083174 1.7280827 1.7485660 1.7651861 1.7989680 1.8209525 1.8630000 1.8799649 1.8858504 1.9799024 1.9911286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 468.541 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.40000 0.40000 591 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5274937 -3.5260409 -3.5210357 -3.5196403 -3.5179401 -3.5176254 -2.2573652 -2.2573179 -2.2567732 -2.2567547 -2.2564875 -2.2564591 -2.2563201 -2.2562751 -2.2546643 -2.2546292 -0.3810639 -0.3721184 0.0713422 0.0889719 0.1489329 0.1781777 0.2030557 0.2349872 0.2578071 0.2670913 0.2803232 0.2826133 0.3310617 0.3426993 0.3702103 0.4016386 0.4610282 0.4958860 0.7156857 0.7729149 0.8262852 0.8876766 0.9479130 1.0296680 1.0774894 1.1567035 1.2144500 1.2496344 1.3752567 1.3948826 1.4929027 1.5064359 1.5419837 1.6665334 1.7042036 1.7280102 1.7516371 1.7923361 1.8047242 1.8346373 1.8731965 1.8806234 1.9134636 1.9695481 1.9884165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1405.622 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.40000 0.46667 592 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5274936 -3.5260411 -3.5210357 -3.5196410 -3.5179409 -3.5176237 -2.2573686 -2.2573218 -2.2567719 -2.2567625 -2.2564630 -2.2564315 -2.2563339 -2.2563204 -2.2546698 -2.2545877 -0.3785316 -0.3745781 0.0703983 0.0894830 0.1505648 0.1748220 0.2015052 0.2364060 0.2571977 0.2669263 0.2811538 0.2825842 0.3310312 0.3425331 0.3689883 0.4022096 0.4627218 0.5023453 0.7177791 0.7721935 0.8328378 0.8700956 0.9716047 1.0091160 1.0889046 1.1332627 1.2117062 1.2364455 1.3803181 1.3878200 1.4933463 1.4977018 1.6023192 1.6594964 1.7047337 1.7221023 1.7597305 1.7912458 1.8284582 1.8527441 1.8735931 1.8777303 1.9340040 1.9563218 1.9907094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1414.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 737.760 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.757 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.44000 0.00000 593 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5273167 -3.5264338 -3.5206578 -3.5198149 -3.5178791 -3.5176866 -2.2573336 -2.2572779 -2.2567713 -2.2567108 -2.2566706 -2.2565929 -2.2561258 -2.2561087 -2.2547493 -2.2546869 -0.3825513 -0.3655540 0.0751434 0.0769107 0.1610540 0.1953213 0.2205229 0.2239017 0.2663732 0.2696840 0.2703363 0.2768276 0.3323306 0.3444216 0.3848562 0.3868191 0.4318244 0.4356531 0.7446692 0.7526492 0.7682810 0.8109276 1.0766077 1.1392369 1.1685379 1.1742067 1.2715002 1.2750362 1.4073669 1.4321760 1.4769029 1.4800032 1.5592329 1.5619558 1.5968394 1.6096245 1.6164536 1.6688181 1.7380773 1.7707988 1.8389213 1.8464500 1.9489529 1.9632862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1422.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 502.055 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.024 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.44000 0.06667 594 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273167 -3.5264347 -3.5206578 -3.5198144 -3.5178789 -3.5176875 -2.2573362 -2.2572689 -2.2567733 -2.2567186 -2.2566613 -2.2566074 -2.2561447 -2.2561159 -2.2547193 -2.2547074 -0.3823342 -0.3656989 0.0748403 0.0770271 0.1605306 0.1946819 0.2200981 0.2237193 0.2658265 0.2692675 0.2713860 0.2770970 0.3323150 0.3441583 0.3829312 0.3880180 0.4345498 0.4376071 0.7336399 0.7565121 0.7708124 0.8243283 1.0544984 1.1255689 1.1639491 1.1836415 1.2700857 1.3071050 1.3919424 1.4131929 1.4611666 1.5099981 1.5414477 1.5670747 1.6015692 1.6143289 1.6340129 1.6809643 1.7418785 1.7692797 1.8434786 1.8478502 1.9381352 1.9717486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1422.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 487.711 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.44000 0.13333 595 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273161 -3.5264348 -3.5206574 -3.5198145 -3.5178792 -3.5176874 -2.2573491 -2.2572672 -2.2567946 -2.2567205 -2.2566194 -2.2565804 -2.2561913 -2.2561141 -2.2547510 -2.2546984 -0.3816963 -0.3661327 0.0740136 0.0773118 0.1592528 0.1925557 0.2188282 0.2236113 0.2647401 0.2687259 0.2732030 0.2778178 0.3322632 0.3434586 0.3801517 0.3890381 0.4414492 0.4435497 0.7252194 0.7409965 0.7949409 0.8500412 1.0121018 1.0860999 1.1641246 1.1886291 1.2943719 1.3467143 1.3610957 1.3847407 1.4586133 1.5043685 1.5405406 1.5651317 1.6181163 1.6409159 1.6632799 1.7076473 1.7534294 1.7682707 1.8471061 1.8597403 1.9214044 1.9813848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1422.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1422.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 533.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.44000 0.20000 596 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273177 -3.5264341 -3.5206587 -3.5198131 -3.5178782 -3.5176884 -2.2573160 -2.2572818 -2.2567822 -2.2567325 -2.2566058 -2.2565422 -2.2562257 -2.2561527 -2.2547018 -2.2546434 -0.3806763 -0.3668514 0.0727819 0.0776933 0.1578534 0.1888353 0.2166825 0.2243446 0.2635855 0.2680148 0.2751446 0.2787848 0.3321750 0.3426004 0.3774513 0.3896488 0.4490349 0.4540980 0.7223060 0.7289634 0.8234523 0.8765984 0.9697135 1.0401000 1.1618143 1.1854107 1.2853176 1.3399854 1.3755985 1.3904507 1.4615722 1.4993743 1.5299479 1.5597769 1.6602517 1.6757597 1.6852473 1.7381320 1.7603611 1.7855287 1.8476217 1.8789840 1.9072894 1.9864447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2146.460 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1430.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 490.620 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.44000 0.26667 597 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273176 -3.5264346 -3.5206590 -3.5198127 -3.5178789 -3.5176876 -2.2573557 -2.2572800 -2.2568237 -2.2567735 -2.2565815 -2.2565207 -2.2562577 -2.2562195 -2.2546724 -2.2546582 -0.3793364 -0.3678461 0.0713022 0.0781374 0.1569019 0.1840575 0.2140218 0.2258891 0.2625092 0.2671803 0.2769107 0.2798106 0.3320409 0.3418062 0.3749848 0.3901552 0.4564555 0.4666725 0.7177034 0.7308780 0.8535660 0.8861639 0.9466939 0.9983048 1.1500750 1.1769960 1.2543629 1.3019539 1.4099477 1.4204636 1.4622750 1.5146892 1.5197160 1.5621180 1.6920968 1.7027274 1.7183032 1.7574261 1.7787586 1.8113083 1.8438300 1.8919673 1.9080617 1.9808187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1456.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 582.651 Mflops Seclr4(Backtransform (CPU)) : 0.020 196.774 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.44000 0.33333 598 MATRIX SIZE 508 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273178 -3.5264369 -3.5206588 -3.5198135 -3.5178795 -3.5176882 -2.2573667 -2.2572908 -2.2568387 -2.2567790 -2.2565918 -2.2565129 -2.2563434 -2.2562699 -2.2546873 -2.2546591 -0.3777601 -0.3690919 0.0698142 0.0785818 0.1566666 0.1791243 0.2114188 0.2276956 0.2615873 0.2663257 0.2783388 0.2807235 0.3318736 0.3411951 0.3728702 0.3906219 0.4627752 0.4788412 0.7160449 0.7427520 0.8575121 0.8831068 0.9438842 0.9872348 1.1220969 1.1642723 1.2337495 1.2683936 1.4191610 1.4331282 1.4987035 1.5072016 1.5224417 1.5960927 1.7002082 1.7151290 1.7603520 1.7745052 1.8067332 1.8226348 1.8422505 1.8897862 1.9277024 1.9705722 1.9941615 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1600.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 474.163 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.44000 0.40000 599 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273170 -3.5264358 -3.5206586 -3.5198137 -3.5178782 -3.5176875 -2.2573127 -2.2572968 -2.2568368 -2.2567770 -2.2565439 -2.2564753 -2.2563301 -2.2562992 -2.2546569 -2.2546245 -0.3760528 -0.3705392 0.0686062 0.0789500 0.1570646 0.1749398 0.2093789 0.2292280 0.2608984 0.2656404 0.2793552 0.2814042 0.3317514 0.3408028 0.3713043 0.3909970 0.4672353 0.4884575 0.7205013 0.7583934 0.8305996 0.8761428 0.9535366 1.0135383 1.0861082 1.1406818 1.2242991 1.2473653 1.4199631 1.4326013 1.5002780 1.5150927 1.5586611 1.6436704 1.7001952 1.7067487 1.7725813 1.8032232 1.8117198 1.8368270 1.8575245 1.8828687 1.9388532 1.9739970 1.9921395 1.9991999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1388.889 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1562.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.44000 0.46667 600 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273164 -3.5264359 -3.5206585 -3.5198133 -3.5178784 -3.5176853 -2.2573109 -2.2572915 -2.2567694 -2.2567519 -2.2564474 -2.2564370 -2.2563301 -2.2562958 -2.2546600 -2.2545776 -0.3744298 -0.3720193 0.0679310 0.0791602 0.1575987 0.1724267 0.2082565 0.2301022 0.2605187 0.2652588 0.2798890 0.2817604 0.3316808 0.3406255 0.3704652 0.3912092 0.4695099 0.4937482 0.7277985 0.7676817 0.8206810 0.8504977 0.9875559 1.0213865 1.0729356 1.1080590 1.2219789 1.2379665 1.4183044 1.4329706 1.4996316 1.5089267 1.6159402 1.6664685 1.6848814 1.7022116 1.7711411 1.7913196 1.8441974 1.8461928 1.8684229 1.8769435 1.9412199 1.9831632 1.9916853 1.9990035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2146.460 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1430.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 505.050 Mflops Seclr4(Backtransform (CPU)) : 0.020 191.269 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.48000 0.00000 601 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5270786 -3.5267833 -3.5203254 -3.5200445 -3.5178164 -3.5177504 -2.2573282 -2.2572703 -2.2567850 -2.2567215 -2.2566714 -2.2566333 -2.2561437 -2.2561135 -2.2547479 -2.2546781 -0.3753890 -0.3696429 0.0724896 0.0729720 0.1740091 0.1856301 0.2221388 0.2233945 0.2697112 0.2703117 0.2709710 0.2742415 0.3361991 0.3411880 0.3806347 0.3807181 0.4329957 0.4342832 0.7476696 0.7548101 0.7701808 0.7888885 1.1002845 1.1230397 1.1744815 1.1747651 1.2645444 1.2653396 1.4373653 1.4425482 1.5044091 1.5107951 1.5417451 1.5730556 1.5860522 1.5951815 1.6199229 1.6431712 1.7237247 1.7489569 1.8650155 1.8751878 1.9545878 1.9729266 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1422.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 416.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.48000 0.06667 602 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270782 -3.5267827 -3.5203264 -3.5200442 -3.5178149 -3.5177506 -2.2573266 -2.2572830 -2.2567786 -2.2567257 -2.2566480 -2.2566265 -2.2561286 -2.2561207 -2.2547228 -2.2547034 -0.3752823 -0.3696584 0.0723102 0.0729514 0.1734143 0.1849940 0.2218209 0.2231293 0.2689088 0.2695219 0.2722583 0.2746856 0.3360842 0.3409276 0.3798269 0.3814341 0.4354129 0.4364478 0.7374331 0.7451927 0.7847387 0.8030039 1.0779813 1.1023843 1.1742254 1.1814779 1.2766311 1.2902838 1.4136624 1.4227495 1.4998163 1.5250842 1.5373582 1.5818091 1.5886155 1.6028015 1.6325834 1.6558693 1.7261098 1.7483276 1.8663386 1.8786668 1.9529872 1.9729257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2133.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1600.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 517.269 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.48000 0.13333 603 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270786 -3.5267831 -3.5203264 -3.5200433 -3.5178151 -3.5177504 -2.2573268 -2.2572944 -2.2567829 -2.2567309 -2.2566234 -2.2565981 -2.2561566 -2.2561273 -2.2546958 -2.2546846 -0.3749728 -0.3697105 0.0718190 0.0728546 0.1718121 0.1831072 0.2209441 0.2225486 0.2674927 0.2686304 0.2739024 0.2757206 0.3357885 0.3402715 0.3789526 0.3819274 0.4420217 0.4426037 0.7258177 0.7311685 0.8104892 0.8291654 1.0346190 1.0596613 1.1751683 1.1839477 1.3102489 1.3300337 1.3773850 1.3870005 1.4954259 1.5136751 1.5403943 1.5781347 1.6179399 1.6327116 1.6597559 1.6824245 1.7360584 1.7485741 1.8701259 1.8874513 1.9490696 1.9724192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2121.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 530.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.513 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.48000 0.20000 604 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270785 -3.5267825 -3.5203260 -3.5200433 -3.5178150 -3.5177506 -2.2573091 -2.2572809 -2.2567823 -2.2567298 -2.2565955 -2.2565596 -2.2561877 -2.2561688 -2.2546883 -2.2546729 -0.3744893 -0.3698141 0.0710925 0.0726795 0.1696480 0.1801599 0.2196450 0.2221410 0.2661492 0.2675741 0.2755404 0.2769848 0.3354091 0.3394885 0.3779799 0.3821062 0.4507076 0.4522324 0.7193819 0.7217063 0.8398103 0.8581483 0.9890074 1.0131348 1.1725935 1.1810583 1.3033898 1.3235563 1.3902504 1.3980481 1.4860077 1.5025472 1.5399089 1.5752590 1.6454601 1.6632297 1.6944455 1.7133932 1.7545028 1.7599669 1.8754764 1.8984832 1.9454805 1.9706389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1280.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 533.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.48000 0.26667 605 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270790 -3.5267833 -3.5203260 -3.5200425 -3.5178152 -3.5177514 -2.2572969 -2.2572673 -2.2567813 -2.2567304 -2.2565699 -2.2565520 -2.2562433 -2.2562206 -2.2546738 -2.2546528 -0.3738763 -0.3699899 0.0702244 0.0724558 0.1674314 0.1766269 0.2181977 0.2221190 0.2649606 0.2664991 0.2770486 0.2782446 0.3350184 0.3387955 0.3769030 0.3820520 0.4599196 0.4632322 0.7168620 0.7213609 0.8683270 0.8817937 0.9523743 0.9722850 1.1623448 1.1720158 1.2690489 1.2860468 1.4313038 1.4342062 1.4831820 1.5017237 1.5460315 1.5733389 1.6574106 1.6787817 1.7348417 1.7499859 1.7754102 1.7873546 1.8798757 1.9074119 1.9452823 1.9659350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1303.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 511.074 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.213 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.28000 0.48000 0.33333 606 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270798 -3.5267836 -3.5203264 -3.5200437 -3.5178160 -3.5177517 -2.2573334 -2.2572892 -2.2568001 -2.2567302 -2.2565633 -2.2565192 -2.2563064 -2.2562906 -2.2546771 -2.2546517 -0.3731894 -0.3702576 0.0693499 0.0722282 0.1655826 0.1731532 0.2169069 0.2223657 0.2640007 0.2655386 0.2783102 0.2793490 0.3346802 0.3382391 0.3758418 0.3818551 0.4680980 0.4734440 0.7201836 0.7292956 0.8707618 0.8824994 0.9453030 0.9630121 1.1382196 1.1531218 1.2448372 1.2569076 1.4415356 1.4457188 1.5161745 1.5169866 1.5577341 1.5809272 1.6636967 1.6791190 1.7774139 1.7871517 1.7956673 1.8064558 1.8809131 1.9123660 1.9440637 1.9611465 1.9921128 1.9995669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 602.410 Mflops Seclr4(Backtransform (CPU)) : 0.010 390.606 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.48000 0.40000 607 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270785 -3.5267828 -3.5203260 -3.5200428 -3.5178149 -3.5177508 -2.2572925 -2.2572652 -2.2567810 -2.2567571 -2.2565074 -2.2564755 -2.2563026 -2.2562909 -2.2546474 -2.2546245 -0.3724907 -0.3706275 0.0686387 0.0720419 0.1643649 0.1703686 0.2159675 0.2226846 0.2633365 0.2648233 0.2792258 0.2801767 0.3344451 0.3379009 0.3749930 0.3816616 0.4740239 0.4811497 0.7298576 0.7429876 0.8426314 0.8588866 0.9704250 0.9916681 1.1028951 1.1219785 1.2337029 1.2416292 1.4372017 1.4428889 1.5296620 1.5508578 1.5726194 1.6123086 1.6706823 1.6756798 1.7844529 1.7969758 1.8192890 1.8350288 1.8836336 1.9123592 1.9378316 1.9669204 1.9906851 1.9911182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1397.239 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 479.053 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.28000 0.48000 0.46667 608 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5270779 -3.5267840 -3.5203261 -3.5200429 -3.5178147 -3.5177487 -2.2572872 -2.2572654 -2.2568051 -2.2567727 -2.2564864 -2.2564688 -2.2563391 -2.2562978 -2.2546360 -2.2545642 -0.3718740 -0.3710636 0.0682369 0.0719366 0.1638080 0.1687862 0.2154771 0.2228940 0.2629898 0.2644387 0.2797072 0.2806138 0.3343100 0.3377257 0.3745164 0.3815352 0.4770852 0.4852265 0.7413263 0.7561247 0.8220768 0.8335277 1.0059623 1.0213075 1.0704558 1.0858531 1.2302390 1.2356991 1.4338284 1.4398604 1.5391832 1.5470732 1.6113542 1.6303425 1.6788329 1.6803928 1.7662124 1.7751042 1.8526770 1.8612195 1.8858032 1.9100480 1.9351520 1.9687220 1.9932534 1.9962293 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 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 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.010 371.706 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.32000 0.00000 609 MATRIX SIZE 502 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5277358 -3.5256182 -3.5214390 -3.5194065 -3.5180131 -3.5175527 -2.2573519 -2.2573487 -2.2568073 -2.2567428 -2.2567024 -2.2565135 -2.2561723 -2.2560817 -2.2547071 -2.2546618 -0.4002135 -0.3608506 0.0879077 0.0968366 0.1318128 0.2085345 0.2171618 0.2208822 0.2602062 0.2606416 0.2725264 0.2817213 0.3328409 0.3445847 0.4039774 0.4192671 0.4254139 0.4337046 0.7241813 0.7468039 0.7976095 0.8610842 1.0316359 1.1341478 1.1930684 1.2053971 1.2228403 1.3279628 1.3558615 1.3616276 1.3858334 1.4214206 1.5639333 1.6048559 1.6233481 1.6252287 1.6627780 1.6795568 1.7025070 1.7594413 1.8072414 1.8072462 1.9431701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1422.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1600.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 517.269 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.32000 0.06667 610 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5277357 -3.5256170 -3.5214395 -3.5194065 -3.5180148 -3.5175537 -2.2573631 -2.2573180 -2.2568056 -2.2567431 -2.2567253 -2.2565082 -2.2561977 -2.2560935 -2.2547591 -2.2546828 -0.3998019 -0.3612868 0.0876327 0.0976850 0.1307748 0.2081667 0.2156740 0.2216987 0.2597728 0.2615709 0.2727793 0.2819748 0.3328515 0.3445760 0.4000791 0.4164689 0.4286814 0.4387454 0.7284338 0.7496230 0.7882538 0.8718309 1.0125226 1.1444645 1.1968846 1.1995559 1.2215893 1.3165647 1.3260375 1.3540824 1.4061013 1.4612887 1.5564290 1.5974374 1.6073383 1.6333607 1.6736138 1.6867840 1.7175104 1.7422671 1.8131825 1.8266068 1.9436942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2133.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1422.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 533.434 Mflops Seclr4(Backtransform (CPU)) : 0.020 190.512 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.32000 0.13333 611 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5277357 -3.5256170 -3.5214387 -3.5194065 -3.5180150 -3.5175555 -2.2573654 -2.2573127 -2.2567379 -2.2567272 -2.2566334 -2.2564876 -2.2562230 -2.2561480 -2.2547875 -2.2547297 -0.3985828 -0.3625747 0.0867703 0.1001984 0.1282122 0.2066627 0.2114208 0.2242934 0.2589898 0.2635774 0.2734554 0.2826592 0.3328499 0.3445727 0.3923365 0.4127278 0.4347506 0.4491875 0.7409550 0.7566118 0.7716558 0.8909650 0.9783344 1.1482992 1.1778374 1.2028533 1.2210435 1.3024149 1.3181334 1.3221576 1.4414792 1.5180153 1.5441145 1.5842092 1.5960456 1.6523058 1.6804446 1.6960154 1.7168464 1.7586399 1.8289987 1.8596939 1.9453860 1.9904023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2121.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 484.813 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.32000 0.20000 612 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5277358 -3.5256184 -3.5214387 -3.5194060 -3.5180141 -3.5175555 -2.2573625 -2.2573100 -2.2567459 -2.2567206 -2.2565957 -2.2564947 -2.2562499 -2.2561484 -2.2548025 -2.2546655 -0.3966072 -0.3646539 0.0852652 0.1042439 0.1252802 0.2039638 0.2048690 0.2282377 0.2578310 0.2661494 0.2743525 0.2834768 0.3328519 0.3445820 0.3842947 0.4107532 0.4404541 0.4620369 0.7486079 0.7610885 0.7751941 0.8920672 0.9636737 1.1282168 1.1406899 1.2020428 1.2223839 1.2931955 1.3029177 1.3409365 1.4363543 1.5625262 1.5650222 1.5829409 1.5975841 1.6668754 1.6834126 1.6876320 1.7313022 1.7969318 1.8507756 1.8933723 1.9480690 1.9490469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.32000 0.26667 613 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5277354 -3.5256194 -3.5214388 -3.5194058 -3.5180151 -3.5175537 -2.2573645 -2.2573033 -2.2567572 -2.2567370 -2.2565511 -2.2564728 -2.2562975 -2.2561890 -2.2546819 -2.2546690 -0.3939572 -0.3674237 0.0832293 0.1095694 0.1229247 0.1967353 0.2007065 0.2326019 0.2563161 0.2688528 0.2752846 0.2840243 0.3328537 0.3445735 0.3772504 0.4106922 0.4450125 0.4762444 0.7333811 0.7879039 0.7923409 0.8646249 0.9810328 1.0949894 1.0952431 1.2021459 1.2247248 1.2734193 1.2920829 1.3798638 1.4180912 1.5604545 1.5833663 1.6239262 1.6239647 1.6583382 1.6797289 1.7178908 1.7645789 1.8118830 1.8719640 1.9204817 1.9222498 1.9511915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1265.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 544.112 Mflops Seclr4(Backtransform (CPU)) : 0.020 189.003 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.32000 0.33333 614 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5277352 -3.5256188 -3.5214399 -3.5194054 -3.5180140 -3.5175534 -2.2573906 -2.2573043 -2.2567565 -2.2567391 -2.2565055 -2.2564815 -2.2563068 -2.2562057 -2.2546597 -2.2546523 -0.3907532 -0.3707434 0.0810308 0.1156916 0.1214846 0.1879749 0.1975757 0.2367198 0.2545505 0.2714129 0.2760839 0.2840197 0.3328560 0.3445689 0.3717329 0.4119238 0.4483048 0.4905311 0.7215765 0.8047387 0.8203059 0.8418559 0.9969841 1.0464499 1.0715527 1.2004052 1.2274162 1.2528447 1.2855171 1.3646502 1.4611630 1.5554901 1.5895379 1.6250576 1.6401708 1.6771015 1.7179639 1.7581002 1.7870049 1.8001096 1.8865053 1.9244200 1.9363892 1.9570143 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1388.889 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 450.450 Mflops Seclr4(Backtransform (CPU)) : 0.020 193.750 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.32000 0.40000 615 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5277345 -3.5256185 -3.5214390 -3.5194057 -3.5180131 -3.5175532 -2.2573878 -2.2572658 -2.2567714 -2.2567515 -2.2564411 -2.2564348 -2.2563110 -2.2563091 -2.2546419 -2.2546182 -0.3871738 -0.3744141 0.0791801 0.1208081 0.1216690 0.1799678 0.1951411 0.2401883 0.2527021 0.2736040 0.2766621 0.2834760 0.3328632 0.3445475 0.3680052 0.4135040 0.4504133 0.5027564 0.7143324 0.7907437 0.8536487 0.8569011 0.9835438 0.9985225 1.0825549 1.1868089 1.2298289 1.2409379 1.2813817 1.3414916 1.5215810 1.5535947 1.5940735 1.6130962 1.6329937 1.6936532 1.7638667 1.7694396 1.8019197 1.8353629 1.8902838 1.9272420 1.9346231 1.9677957 1.9841783 1.9988636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2133.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1600.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 711.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.32000 0.46667 616 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5277352 -3.5256200 -3.5214391 -3.5194064 -3.5180132 -3.5175537 -2.2574013 -2.2573040 -2.2567634 -2.2567539 -2.2564284 -2.2564192 -2.2563753 -2.2563315 -2.2547102 -2.2546065 -0.3836772 -0.3779618 0.0781332 0.1205773 0.1257259 0.1748064 0.1937982 0.2424475 0.2512505 0.2750144 0.2769601 0.2828297 0.3328420 0.3445622 0.3661250 0.4145445 0.4514372 0.5100326 0.7113863 0.7765024 0.8730028 0.8936030 0.9560268 0.9612084 1.1095307 1.1624515 1.2312764 1.2391193 1.2792319 1.3281766 1.5535083 1.5777703 1.6012381 1.6052022 1.6267992 1.6530710 1.7828901 1.8084428 1.8369783 1.8661378 1.8849174 1.9023455 1.9251696 1.9683158 1.9785920 1.9954254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1257.515 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 508.087 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.501 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.36000 0.00000 617 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5277510 -3.5260639 -3.5210127 -3.5193999 -3.5179664 -3.5175994 -2.2573459 -2.2572313 -2.2568384 -2.2567564 -2.2567379 -2.2565162 -2.2561283 -2.2560775 -2.2547220 -2.2546756 -0.3916381 -0.3595140 0.0807020 0.0868236 0.1444257 0.2091280 0.2189975 0.2217029 0.2603298 0.2650697 0.2667858 0.2782526 0.3312125 0.3452188 0.3940580 0.4072859 0.4257465 0.4311279 0.7214964 0.7337762 0.7770186 0.8335950 1.0489519 1.1433682 1.2101623 1.2330673 1.2595834 1.3348308 1.3458125 1.3662745 1.4014644 1.4315850 1.5779089 1.6047628 1.6113624 1.6433527 1.6895788 1.6940489 1.7050085 1.7777490 1.7949973 1.8325446 1.9126156 1.9917756 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1581.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.36000 0.06667 618 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5277509 -3.5260644 -3.5210127 -3.5194000 -3.5179669 -3.5175996 -2.2573486 -2.2572473 -2.2568158 -2.2567496 -2.2566911 -2.2565299 -2.2561512 -2.2561051 -2.2547476 -2.2546724 -0.3912889 -0.3598555 0.0805734 0.0875977 0.1432316 0.2091240 0.2175139 0.2217742 0.2600051 0.2656937 0.2672216 0.2784441 0.3312028 0.3451987 0.3910591 0.4062660 0.4285314 0.4344625 0.7237997 0.7383492 0.7678608 0.8456233 1.0276183 1.1516586 1.2059534 1.2261446 1.2646210 1.3120166 1.3446445 1.3779043 1.3922339 1.4684814 1.5583568 1.5953109 1.6224552 1.6596614 1.6814087 1.6994345 1.7185592 1.7749826 1.7949191 1.8454052 1.9135376 1.9895228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1439.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1439.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 508.056 Mflops Seclr4(Backtransform (CPU)) : 0.010 384.054 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.36000 0.13333 619 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5277514 -3.5260650 -3.5210127 -3.5193999 -3.5179664 -3.5176027 -2.2573592 -2.2572616 -2.2568257 -2.2567543 -2.2566823 -2.2565533 -2.2562216 -2.2561429 -2.2547848 -2.2546778 -0.3902574 -0.3608661 0.0801727 0.0898597 0.1402072 0.2077033 0.2136389 0.2229593 0.2592483 0.2668172 0.2685600 0.2789671 0.3311825 0.3451524 0.3845897 0.4044546 0.4342536 0.4431998 0.7312251 0.7460742 0.7568013 0.8694905 0.9870796 1.1438850 1.1834059 1.2244679 1.2710448 1.3124853 1.3223428 1.3616115 1.4250776 1.5149188 1.5471968 1.5833454 1.6319506 1.6680258 1.6788745 1.7207196 1.7452174 1.7657735 1.8116285 1.8676050 1.9162811 1.9813047 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1430.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 490.620 Mflops Seclr4(Backtransform (CPU)) : 0.020 194.457 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.36000 0.20000 620 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5277508 -3.5260659 -3.5210122 -3.5193996 -3.5179672 -3.5176014 -2.2573598 -2.2572532 -2.2567847 -2.2567619 -2.2566097 -2.2565257 -2.2562616 -2.2561554 -2.2547427 -2.2546679 -0.3885887 -0.3625041 0.0794794 0.0934312 0.1365691 0.2027189 0.2092022 0.2260599 0.2582380 0.2677333 0.2703449 0.2796921 0.3311686 0.3450837 0.3776892 0.4032917 0.4401636 0.4553056 0.7312048 0.7473971 0.7739388 0.8884686 0.9528503 1.1080305 1.1507871 1.2205200 1.2726295 1.3009104 1.3463722 1.3511992 1.4283670 1.5451148 1.5772510 1.5885814 1.6289625 1.6614711 1.7028334 1.7227990 1.7770660 1.7836110 1.8358717 1.8870177 1.9178988 1.9635847 1.9935242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2159.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1439.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 508.056 Mflops Seclr4(Backtransform (CPU)) : 0.010 390.455 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.36000 0.26667 621 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5277507 -3.5260678 -3.5210124 -3.5193996 -3.5179677 -3.5176003 -2.2573663 -2.2572826 -2.2567997 -2.2567761 -2.2565717 -2.2565154 -2.2563121 -2.2561947 -2.2546814 -2.2546680 -0.3863600 -0.3646992 0.0785107 0.0979492 0.1334614 0.1947825 0.2052722 0.2301823 0.2570415 0.2683302 0.2718829 0.2804118 0.3311379 0.3449997 0.3716343 0.4031030 0.4451730 0.4691603 0.7199334 0.7666279 0.7998671 0.8729532 0.9563235 1.0647126 1.1086293 1.2152900 1.2731499 1.2797817 1.3354775 1.3874232 1.4287062 1.5599971 1.6008371 1.6130917 1.6379865 1.6722697 1.7075132 1.7409146 1.8075075 1.8086446 1.8609661 1.8905690 1.9160726 1.9535086 1.9851098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 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 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1430.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1287.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 505.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 388.913 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.36000 0.33333 622 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5277506 -3.5260676 -3.5210131 -3.5193996 -3.5179669 -3.5176001 -2.2573725 -2.2572834 -2.2567843 -2.2567746 -2.2565197 -2.2564953 -2.2563204 -2.2562562 -2.2546596 -2.2546544 -0.3836779 -0.3673496 0.0774104 0.1027671 0.1316375 0.1859314 0.2018915 0.2343549 0.2556895 0.2685939 0.2729912 0.2809750 0.3311090 0.3449181 0.3669342 0.4035938 0.4489473 0.4830057 0.7132687 0.7895200 0.8298297 0.8415206 0.9742582 1.0284589 1.0665756 1.2003592 1.2631250 1.2727622 1.3306934 1.3781911 1.4792910 1.5587375 1.5970398 1.6383392 1.6655506 1.6857579 1.7259117 1.7800344 1.7957248 1.8426493 1.8727281 1.8946601 1.9273450 1.9527045 1.9769447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 501 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2095.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1571.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 493.143 Mflops Seclr4(Backtransform (CPU)) : 0.010 389.052 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.36000 0.40000 623 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5277502 -3.5260667 -3.5210129 -3.5193984 -3.5179649 -3.5176001 -2.2573186 -2.2572474 -2.2567632 -2.2567489 -2.2564579 -2.2564426 -2.2563090 -2.2562851 -2.2546471 -2.2546168 -0.3806958 -0.3703070 0.0764346 0.1068744 0.1313379 0.1779403 0.1993699 0.2379037 0.2543053 0.2686051 0.2736902 0.2813277 0.3310903 0.3448860 0.3637767 0.4042850 0.4514287 0.4944993 0.7123536 0.7948603 0.8321059 0.8647561 0.9590197 1.0023464 1.0579943 1.1699883 1.2590247 1.2703473 1.3305669 1.3637660 1.5388578 1.5608976 1.5851032 1.6479240 1.6714940 1.7047850 1.7547962 1.7772766 1.8219532 1.8746046 1.8770684 1.9096405 1.9366929 1.9473495 1.9662666 1.9918243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1430.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1287.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 505.050 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.36000 0.46667 624 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5277518 -3.5260673 -3.5210139 -3.5193991 -3.5179657 -3.5176007 -2.2573606 -2.2572523 -2.2567750 -2.2567567 -2.2564599 -2.2564327 -2.2563734 -2.2563577 -2.2546916 -2.2546010 -0.3777825 -0.3732082 0.0758566 0.1091943 0.1319012 0.1729076 0.1980113 0.2400880 0.2532780 0.2685288 0.2740231 0.2814826 0.3310690 0.3448426 0.3621894 0.4047414 0.4526445 0.5010987 0.7150960 0.7789745 0.8551744 0.8904385 0.9391779 0.9642626 1.0883579 1.1331222 1.2617195 1.2663623 1.3326695 1.3542434 1.5591210 1.5739702 1.6061724 1.6512802 1.6590144 1.6817943 1.7704113 1.8013835 1.8512882 1.8845600 1.9070781 1.9116717 1.9246378 1.9355043 1.9618143 1.9760541 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1405.622 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.40000 0.00000 625 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5276976 -3.5264718 -3.5206259 -3.5194567 -3.5179161 -3.5176497 -2.2573447 -2.2571752 -2.2568161 -2.2567519 -2.2566937 -2.2565736 -2.2561235 -2.2561157 -2.2547269 -2.2546944 -0.3833483 -0.3594933 0.0743448 0.0779624 0.1571482 0.2056850 0.2205779 0.2236506 0.2623751 0.2635823 0.2674215 0.2769235 0.3307736 0.3458151 0.3852175 0.3940764 0.4265176 0.4299242 0.7244339 0.7254519 0.7588349 0.8079257 1.0696196 1.1506674 1.2216542 1.2274688 1.2903567 1.3189349 1.3592995 1.3882912 1.4379425 1.4486336 1.5588174 1.6017883 1.6266298 1.6293438 1.6741194 1.7389118 1.7495885 1.7503510 1.8054689 1.8355032 1.9215057 1.9462657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1073.230 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1430.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 505.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 382.537 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.40000 0.06667 626 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276982 -3.5264719 -3.5206261 -3.5194570 -3.5179163 -3.5176502 -2.2573433 -2.2572293 -2.2568714 -2.2567857 -2.2567153 -2.2565708 -2.2561418 -2.2561169 -2.2547726 -2.2546944 -0.3830744 -0.3597311 0.0743257 0.0786069 0.1559426 0.2055036 0.2194331 0.2232663 0.2619530 0.2636809 0.2682175 0.2771290 0.3307641 0.3457279 0.3828934 0.3940193 0.4291386 0.4324069 0.7189759 0.7366057 0.7508751 0.8204748 1.0468583 1.1513251 1.2084610 1.2331299 1.2916558 1.3302935 1.3513670 1.3824604 1.4243293 1.4843113 1.5470949 1.5930932 1.6387021 1.6469362 1.6698749 1.7337995 1.7561216 1.7621683 1.8066934 1.8376163 1.9160859 1.9515927 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 510 128 allocate hpanel 0.5 MB dimensions 510 128 allocate spanelus 0.5 MB dimensions 510 128 allocate slen 0.5 MB dimensions 510 128 allocate x2 0.5 MB dimensions 510 128 allocate legendre 6.5 MB dimensions 510 13 128 allocate al,bl (row) 0.2 MB dimensions 510 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 510 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1473.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1326.510 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 520.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.40000 0.13333 627 MATRIX SIZE 510 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276987 -3.5264731 -3.5206264 -3.5194572 -3.5179164 -3.5176522 -2.2573567 -2.2572781 -2.2568895 -2.2567988 -2.2567004 -2.2566092 -2.2562116 -2.2561695 -2.2547969 -2.2546949 -0.3822659 -0.3604364 0.0742790 0.0804695 0.1528304 0.2036705 0.2167405 0.2229951 0.2608560 0.2642478 0.2697474 0.2776743 0.3307380 0.3455020 0.3778932 0.3935870 0.4349512 0.4398301 0.7196301 0.7331969 0.7586015 0.8458730 1.0032306 1.1245517 1.1931865 1.2350008 1.3058711 1.3275938 1.3422363 1.3837733 1.4297605 1.5147232 1.5540374 1.5811078 1.6406140 1.6696852 1.6873529 1.7317903 1.7710947 1.7812218 1.8150777 1.8429437 1.9053951 1.9622786 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1448.043 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1448.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 394.921 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.32000 0.40000 0.20000 628 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276976 -3.5264736 -3.5206258 -3.5194569 -3.5179163 -3.5176512 -2.2573558 -2.2572507 -2.2568778 -2.2567812 -2.2566467 -2.2565591 -2.2562510 -2.2561500 -2.2547455 -2.2546525 -0.3809632 -0.3615863 0.0741935 0.0833657 0.1489170 0.1985318 0.2133820 0.2244863 0.2595877 0.2648991 0.2711228 0.2784015 0.3307003 0.3452025 0.3725599 0.3930580 0.4413381 0.4510427 0.7179133 0.7311489 0.7827107 0.8731229 0.9591647 1.0799253 1.1661567 1.2278888 1.2963619 1.3220024 1.3674187 1.3827046 1.4445478 1.5301464 1.5730062 1.5922654 1.6366832 1.6882951 1.7145781 1.7392513 1.7878289 1.8059431 1.8345179 1.8506918 1.8923560 1.9736772 1.9943031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1439.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 508.056 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.40000 0.26667 629 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276975 -3.5264743 -3.5206252 -3.5194567 -3.5179168 -3.5176502 -2.2573208 -2.2572611 -2.2568399 -2.2567775 -2.2566130 -2.2565249 -2.2562739 -2.2561923 -2.2546755 -2.2546677 -0.3792331 -0.3631415 0.0740390 0.0869664 0.1452911 0.1909469 0.2098313 0.2275102 0.2583205 0.2652320 0.2720172 0.2791770 0.3306156 0.3448965 0.3678810 0.3927232 0.4471206 0.4639795 0.7109678 0.7460308 0.8119030 0.8813820 0.9374731 1.0336501 1.1252698 1.2139622 1.2814437 1.3056065 1.3787141 1.4195349 1.4500057 1.5520158 1.5861768 1.5926044 1.6711351 1.7002171 1.7289595 1.7601491 1.8082276 1.8284388 1.8549286 1.8647503 1.8811385 1.9693467 1.9811222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2133.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1422.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 502.055 Mflops Seclr4(Backtransform (CPU)) : 0.010 387.374 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.40000 0.33333 630 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276968 -3.5264751 -3.5206260 -3.5194559 -3.5179165 -3.5176496 -2.2573141 -2.2572547 -2.2568141 -2.2567775 -2.2565191 -2.2564795 -2.2563322 -2.2562349 -2.2546604 -2.2546447 -0.3771667 -0.3650408 0.0738238 0.0907501 0.1427374 0.1826661 0.2066571 0.2309463 0.2571204 0.2651033 0.2724833 0.2799189 0.3305188 0.3446419 0.3642265 0.3926062 0.4516503 0.4765303 0.7097258 0.7673516 0.8438141 0.8526905 0.9503370 0.9985555 1.0801939 1.1858472 1.2724201 1.2956914 1.3830852 1.4226005 1.4970938 1.5526374 1.5783374 1.6341402 1.6948553 1.7144783 1.7451239 1.7963123 1.8038257 1.8359305 1.8658910 1.8900595 1.8926590 1.9532822 1.9818392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2133.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1600.301 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 502.055 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.725 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.40000 0.40000 631 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276982 -3.5264743 -3.5206267 -3.5194551 -3.5179146 -3.5176503 -2.2573333 -2.2572645 -2.2568115 -2.2567827 -2.2564903 -2.2564719 -2.2563383 -2.2562915 -2.2546599 -2.2546229 -0.3748889 -0.3671882 0.0736040 0.0939846 0.1415731 0.1753508 0.2043024 0.2339288 0.2560684 0.2646877 0.2727169 0.2805009 0.3304266 0.3444877 0.3617471 0.3926108 0.4546672 0.4864805 0.7151112 0.7884202 0.8237371 0.8758877 0.9352241 1.0021106 1.0447957 1.1468161 1.2718261 1.2887137 1.3888166 1.4131269 1.5425603 1.5651147 1.5686904 1.6767059 1.7026882 1.7144152 1.7651140 1.7850493 1.8348059 1.8406030 1.8735558 1.9076214 1.9191456 1.9509404 1.9732164 1.9849646 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1295.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 523.451 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.856 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.40000 0.46667 632 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276984 -3.5264752 -3.5206263 -3.5194567 -3.5179154 -3.5176504 -2.2573472 -2.2572688 -2.2567857 -2.2567757 -2.2564736 -2.2564429 -2.2563653 -2.2563588 -2.2547002 -2.2546049 -0.3726742 -0.3693321 0.0734613 0.0958729 0.1414203 0.1708544 0.2030470 0.2357187 0.2553828 0.2643363 0.2728138 0.2808192 0.3303607 0.3443854 0.3605030 0.3926435 0.4561650 0.4919606 0.7236936 0.7834853 0.8326613 0.8771000 0.9397742 0.9770667 1.0631635 1.1048100 1.2749648 1.2830834 1.3956656 1.4039300 1.5489553 1.5562630 1.6247206 1.6758708 1.6990969 1.7149708 1.7618814 1.7928981 1.8432543 1.8729641 1.8765396 1.9104209 1.9384616 1.9481566 1.9641876 1.9700092 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2159.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1295.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 539.809 Mflops Seclr4(Backtransform (CPU)) : 0.010 384.054 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.44000 0.00000 633 MATRIX SIZE 506 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5275773 -3.5268334 -3.5202841 -3.5195769 -3.5178636 -3.5177016 -2.2573228 -2.2572761 -2.2568165 -2.2567967 -2.2566952 -2.2566273 -2.2561333 -2.2561131 -2.2547256 -2.2547188 -0.3757746 -0.3610628 0.0696153 0.0713876 0.1694988 0.1995295 0.2219891 0.2244861 0.2614384 0.2658965 0.2677000 0.2777254 0.3327601 0.3456124 0.3782811 0.3821589 0.4272599 0.4291728 0.7221793 0.7314601 0.7450165 0.7846859 1.0924223 1.1501146 1.2210452 1.2295857 1.2868080 1.3043849 1.3984253 1.4055325 1.4753919 1.4755125 1.5388708 1.6037279 1.6165375 1.6399774 1.6619534 1.7222686 1.7314204 1.7701671 1.8239238 1.8515209 1.9388660 1.9434805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1295.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 523.451 Mflops Seclr4(Backtransform (CPU)) : 0.010 384.054 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.44000 0.06667 634 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275773 -3.5268337 -3.5202842 -3.5195764 -3.5178635 -3.5177020 -2.2573259 -2.2572647 -2.2568360 -2.2568009 -2.2566700 -2.2566247 -2.2561424 -2.2561147 -2.2547567 -2.2546657 -0.3755874 -0.3611908 0.0697062 0.0718973 0.1683544 0.1989872 0.2211478 0.2239997 0.2616393 0.2649145 0.2686545 0.2778581 0.3327545 0.3454219 0.3765478 0.3825630 0.4297802 0.4314388 0.7159044 0.7325495 0.7480026 0.7973479 1.0689305 1.1382098 1.2145303 1.2379298 1.2919126 1.3270377 1.3740595 1.3970760 1.4670619 1.5081013 1.5397940 1.5988262 1.6254013 1.6385626 1.6687928 1.7314928 1.7359609 1.7673075 1.8287662 1.8538812 1.9240545 1.9554374 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2159.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1439.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 595.652 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.44000 0.13333 635 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275766 -3.5268336 -3.5202842 -3.5195764 -3.5178636 -3.5177022 -2.2573191 -2.2572655 -2.2568365 -2.2567951 -2.2566484 -2.2566098 -2.2561656 -2.2561222 -2.2547642 -2.2546923 -0.3750374 -0.3615731 0.0699949 0.0733533 0.1652965 0.1967075 0.2192110 0.2230731 0.2618975 0.2636447 0.2700159 0.2781431 0.3327100 0.3449243 0.3731559 0.3827017 0.4358541 0.4381892 0.7122284 0.7211656 0.7688295 0.8228677 1.0238328 1.0992432 1.2068651 1.2381386 1.3113000 1.3428791 1.3719871 1.3735623 1.4705967 1.5293138 1.5605346 1.5891926 1.6279205 1.6521257 1.6923063 1.7444194 1.7524092 1.7672915 1.8372350 1.8635917 1.9062752 1.9659188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1295.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 493.540 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.44000 0.20000 636 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275768 -3.5268347 -3.5202840 -3.5195761 -3.5178636 -3.5177019 -2.2573187 -2.2572563 -2.2568927 -2.2567987 -2.2566324 -2.2565775 -2.2562210 -2.2561535 -2.2546872 -2.2546408 -0.3741585 -0.3622053 0.0704538 0.0755940 0.1611815 0.1918855 0.2167075 0.2231169 0.2611783 0.2633327 0.2711900 0.2784281 0.3326022 0.3443142 0.3695647 0.3823495 0.4430709 0.4484482 0.7097984 0.7183841 0.7957586 0.8523481 0.9760944 1.0512228 1.1832549 1.2263778 1.3007907 1.3291473 1.3920839 1.4082454 1.4825155 1.5288675 1.5783527 1.5862913 1.6402399 1.6780700 1.7200141 1.7545778 1.7675218 1.7913467 1.8431835 1.8813036 1.8891132 1.9720972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2172.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1448.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 511.074 Mflops Seclr4(Backtransform (CPU)) : 0.020 196.000 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.44000 0.26667 637 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275769 -3.5268343 -3.5202846 -3.5195754 -3.5178639 -3.5177025 -2.2573195 -2.2572474 -2.2568923 -2.2567992 -2.2565970 -2.2565691 -2.2562681 -2.2562154 -2.2546828 -2.2546627 -0.3730034 -0.3630766 0.0710094 0.0783537 0.1569512 0.1851149 0.2139864 0.2245347 0.2599479 0.2633688 0.2720503 0.2787298 0.3324227 0.3437408 0.3663157 0.3817662 0.4499872 0.4600052 0.7073240 0.7291376 0.8265569 0.8778191 0.9361743 1.0038687 1.1441380 1.2023208 1.2874124 1.3105045 1.4277886 1.4459540 1.4884487 1.5483076 1.5727913 1.5823451 1.6809355 1.6942239 1.7396453 1.7723558 1.7954103 1.8180925 1.8492897 1.8730552 1.9046019 1.9706057 1.9870186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1287.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 490.620 Mflops Seclr4(Backtransform (CPU)) : 0.010 395.289 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.44000 0.33333 638 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275774 -3.5268338 -3.5202841 -3.5195745 -3.5178635 -3.5177024 -2.2573185 -2.2572115 -2.2568742 -2.2567859 -2.2565777 -2.2564878 -2.2562962 -2.2562472 -2.2546897 -2.2546436 -0.3716437 -0.3641639 0.0715644 0.0812373 0.1534161 0.1778536 0.2115875 0.2265648 0.2588236 0.2631398 0.2725831 0.2790879 0.3322194 0.3433171 0.3636953 0.3811606 0.4555847 0.4707437 0.7115466 0.7473228 0.8556322 0.8701173 0.9305517 0.9690307 1.0987871 1.1652349 1.2819594 1.3007855 1.4391874 1.4696346 1.5169708 1.5568382 1.5633447 1.6131647 1.7002793 1.7082976 1.7617458 1.8057167 1.8099800 1.8297833 1.8648245 1.8694529 1.9266402 1.9540617 1.9799869 1.9930734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2159.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1439.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 508.056 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.428 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.44000 0.40000 639 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275771 -3.5268342 -3.5202845 -3.5195750 -3.5178632 -3.5177022 -2.2573141 -2.2572677 -2.2568574 -2.2568014 -2.2564979 -2.2564835 -2.2563264 -2.2563037 -2.2546715 -2.2546548 -0.3701688 -0.3654255 0.0720083 0.0836955 0.1511218 0.1716084 0.2098550 0.2284299 0.2579634 0.2627358 0.2728588 0.2794421 0.3320162 0.3430224 0.3618511 0.3806695 0.4593891 0.4788312 0.7227745 0.7700594 0.8325462 0.8785612 0.9257803 0.9833005 1.0546919 1.1218849 1.2820696 1.2949405 1.4462564 1.4649540 1.5464670 1.5540341 1.5822935 1.6586154 1.7034607 1.7119053 1.7809747 1.8003761 1.8253020 1.8509536 1.8663865 1.8928398 1.9381847 1.9522972 1.9690136 1.9765497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1456.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 499.415 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.44000 0.46667 640 MATRIX SIZE 508 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5275772 -3.5268361 -3.5202844 -3.5195756 -3.5178629 -3.5177019 -2.2573382 -2.2572860 -2.2568800 -2.2568574 -2.2564764 -2.2564568 -2.2563799 -2.2563379 -2.2547035 -2.2546348 -0.3687571 -0.3667209 0.0722565 0.0851322 0.1501328 0.1678805 0.2089491 0.2295415 0.2574790 0.2624221 0.2729739 0.2796585 0.3318904 0.3428870 0.3608996 0.3803962 0.4612822 0.4831068 0.7366950 0.7845195 0.8173216 0.8567168 0.9541327 0.9906069 1.0409921 1.0779793 1.2843955 1.2907965 1.4508505 1.4601726 1.5457843 1.5492518 1.6363360 1.6755589 1.6999204 1.7138314 1.7757141 1.7939295 1.8317057 1.8601031 1.8842217 1.9071797 1.9405011 1.9508214 1.9636442 1.9782351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 510 128 allocate hpanel 0.5 MB dimensions 510 128 allocate spanelus 0.5 MB dimensions 510 128 allocate slen 0.5 MB dimensions 510 128 allocate x2 0.5 MB dimensions 510 128 allocate legendre 6.5 MB dimensions 510 13 128 allocate al,bl (row) 0.2 MB dimensions 510 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 510 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2210.850 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1473.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 505.337 Mflops Seclr4(Backtransform (CPU)) : 0.010 390.150 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.48000 0.00000 641 MATRIX SIZE 510 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5273909 -3.5271421 -3.5199924 -3.5197566 -3.5178111 -3.5177567 -2.2573097 -2.2572785 -2.2568329 -2.2568109 -2.2567001 -2.2566861 -2.2561516 -2.2561436 -2.2547766 -2.2547404 -0.3693299 -0.3643555 0.0672393 0.0677523 0.1809930 0.1911558 0.2232372 0.2241843 0.2617941 0.2634985 0.2728832 0.2766778 0.3375732 0.3429470 0.3741729 0.3748651 0.4279302 0.4285569 0.7239175 0.7299329 0.7482639 0.7644577 1.1158179 1.1369640 1.2233808 1.2295502 1.2849340 1.2922218 1.4176890 1.4187280 1.4981776 1.5046349 1.5401088 1.5815377 1.6209674 1.6321788 1.6755956 1.6978975 1.7164776 1.7430957 1.8673068 1.8714426 1.9453092 1.9544770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 509 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1318.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 488.416 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.48000 0.06667 642 MATRIX SIZE 509 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273910 -3.5271415 -3.5199931 -3.5197564 -3.5178106 -3.5177569 -2.2572975 -2.2572718 -2.2568231 -2.2568012 -2.2566855 -2.2566723 -2.2561542 -2.2561491 -2.2547541 -2.2547342 -0.3692407 -0.3643728 0.0674581 0.0681191 0.1799679 0.1903249 0.2226016 0.2236540 0.2618985 0.2633855 0.2729169 0.2766619 0.3374782 0.3427201 0.3732736 0.3750422 0.4303398 0.4308522 0.7171146 0.7229651 0.7600385 0.7769592 1.0927047 1.1167347 1.2252828 1.2350408 1.2973887 1.3105068 1.3924423 1.4024746 1.5088865 1.5260875 1.5466943 1.5876484 1.6141375 1.6253965 1.6857534 1.7083072 1.7199848 1.7437342 1.8657840 1.8761493 1.9418163 1.9552893 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2133.734 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1280.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 550.641 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.024 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.48000 0.13333 643 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273900 -3.5271410 -3.5199930 -3.5197553 -3.5178097 -3.5177552 -2.2572898 -2.2572531 -2.2568167 -2.2567902 -2.2566314 -2.2566138 -2.2561458 -2.2561162 -2.2547062 -2.2546738 -0.3689817 -0.3644287 0.0681097 0.0691663 0.1770625 0.1876738 0.2211073 0.2224401 0.2620679 0.2630466 0.2730787 0.2766364 0.3372315 0.3421674 0.3716175 0.3747405 0.4366345 0.4373195 0.7100725 0.7131825 0.7835679 0.8018208 1.0473802 1.0728769 1.2209761 1.2326031 1.3218319 1.3365161 1.3737175 1.3807218 1.5175041 1.5422446 1.5700325 1.6044940 1.6090803 1.6206785 1.7046994 1.7241451 1.7350885 1.7521256 1.8658014 1.8846906 1.9349091 1.9559135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1430.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1430.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 505.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 382.537 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.48000 0.20000 644 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273906 -3.5271418 -3.5199931 -3.5197551 -3.5178092 -3.5177554 -2.2572992 -2.2572623 -2.2568292 -2.2568205 -2.2566160 -2.2565936 -2.2562036 -2.2561557 -2.2546647 -2.2546550 -0.3685768 -0.3645343 0.0691264 0.0707759 0.1727528 0.1831375 0.2193560 0.2214728 0.2618973 0.2626223 0.2734200 0.2766341 0.3368738 0.3415035 0.3696540 0.3739193 0.4448552 0.4465792 0.7072375 0.7102125 0.8122001 0.8313729 0.9983011 1.0236920 1.2005948 1.2160851 1.3095213 1.3206578 1.4084286 1.4178156 1.5219359 1.5380878 1.5771319 1.5969484 1.6346754 1.6468896 1.7256633 1.7342517 1.7619919 1.7779096 1.8675934 1.8927961 1.9290043 1.9551679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1456.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1638.706 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 699.181 Mflops Seclr4(Backtransform (CPU)) : 0.020 196.774 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.48000 0.26667 645 MATRIX SIZE 508 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273914 -3.5271421 -3.5199921 -3.5197553 -3.5178103 -3.5177557 -2.2573015 -2.2572742 -2.2568958 -2.2568445 -2.2566091 -2.2565727 -2.2562496 -2.2562336 -2.2546862 -2.2546722 -0.3680622 -0.3647054 0.0703784 0.0727577 0.1677917 0.1773100 0.2177696 0.2212754 0.2612151 0.2622753 0.2738586 0.2767485 0.3364894 0.3408850 0.3676603 0.3728088 0.4532056 0.4565374 0.7092757 0.7166868 0.8435617 0.8618715 0.9525393 0.9763828 1.1643026 1.1844535 1.2963178 1.3051183 1.4587992 1.4606184 1.5230230 1.5426146 1.5722324 1.5917510 1.6560122 1.6707689 1.7478919 1.7600401 1.7946365 1.8108978 1.8698954 1.8956716 1.9284405 1.9530217 1.9960055 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2159.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1295.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 539.809 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.428 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.48000 0.33333 646 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273906 -3.5271416 -3.5199924 -3.5197545 -3.5178094 -3.5177559 -2.2572858 -2.2572619 -2.2568907 -2.2568235 -2.2565721 -2.2565281 -2.2562758 -2.2562504 -2.2546811 -2.2546656 -0.3674833 -0.3649543 0.0716726 0.0748166 0.1630889 0.1713150 0.2166018 0.2216528 0.2604317 0.2618281 0.2742783 0.2769835 0.3361234 0.3404212 0.3658762 0.3716865 0.4602418 0.4653353 0.7187185 0.7308472 0.8688616 0.8780467 0.9255648 0.9426977 1.1199589 1.1425438 1.2911022 1.2980693 1.4805552 1.4898418 1.5427678 1.5559584 1.5757763 1.5963778 1.6677554 1.6801022 1.7757922 1.7900172 1.8269713 1.8448040 1.8710517 1.8952501 1.9316434 1.9475542 1.9718435 1.9785070 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1456.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 514.104 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.32000 0.48000 0.40000 647 MATRIX SIZE 508 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273911 -3.5271421 -3.5199926 -3.5197550 -3.5178096 -3.5177558 -2.2573047 -2.2572798 -2.2568933 -2.2568756 -2.2565217 -2.2565121 -2.2563272 -2.2563139 -2.2546797 -2.2546690 -0.3668910 -0.3652883 0.0727562 0.0765631 0.1594883 0.1663559 0.2158850 0.2221963 0.2597870 0.2613642 0.2745814 0.2772384 0.3358343 0.3400854 0.3645417 0.3707723 0.4651343 0.4716666 0.7350012 0.7511369 0.8477038 0.8651183 0.9380384 0.9595231 1.0742327 1.0972301 1.2901120 1.2948194 1.4848574 1.4908684 1.5602536 1.5744759 1.5882242 1.6251846 1.6795286 1.6865528 1.7886079 1.7977467 1.8548282 1.8739395 1.8782069 1.8950902 1.9276464 1.9455394 1.9601218 1.9623785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1439.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 508.056 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.856 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.32000 0.48000 0.46667 648 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5273904 -3.5271417 -3.5199927 -3.5197553 -3.5178088 -3.5177535 -2.2573198 -2.2572930 -2.2568836 -2.2568512 -2.2564746 -2.2564516 -2.2563425 -2.2563269 -2.2546818 -2.2546103 -0.3663601 -0.3656765 0.0733811 0.0775788 0.1575834 0.1635161 0.2155562 0.2225692 0.2594324 0.2610790 0.2747479 0.2774084 0.3356720 0.3399188 0.3638253 0.3702643 0.4676042 0.4749180 0.7531974 0.7713842 0.8216561 0.8370722 0.9732209 0.9905189 1.0365749 1.0538082 1.2907128 1.2930643 1.4841139 1.4894996 1.5641535 1.5697639 1.6238274 1.6377291 1.6967730 1.7030988 1.7752872 1.7830451 1.8665794 1.8882445 1.8951133 1.9030011 1.9259138 1.9511499 1.9529635 1.9592114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 500 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 500 128 allocate hpanel 0.5 MB dimensions 500 128 allocate spanelus 0.5 MB dimensions 500 128 allocate slen 0.5 MB dimensions 500 128 allocate x2 0.5 MB dimensions 500 128 allocate legendre 6.3 MB dimensions 500 13 128 allocate al,bl (row) 0.2 MB dimensions 500 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 500 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4166.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 520.833 Mflops Seclr4(Backtransform (CPU)) : 0.020 190.625 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.36000 0.00000 649 MATRIX SIZE 500 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5278277 -3.5264850 -3.5206149 -3.5193351 -3.5179270 -3.5176366 -2.2573282 -2.2571740 -2.2568991 -2.2567601 -2.2567325 -2.2565595 -2.2561143 -2.2560584 -2.2547204 -2.2546123 -0.3836334 -0.3574059 0.0741101 0.0785906 0.1557974 0.2092233 0.2206812 0.2234738 0.2602010 0.2615319 0.2663704 0.2773643 0.3301133 0.3457370 0.3856148 0.3987011 0.4241015 0.4277702 0.7142575 0.7188701 0.7556758 0.8068862 1.0670764 1.1536106 1.2560772 1.2664992 1.2778287 1.3373974 1.3471855 1.3728230 1.3973876 1.4353593 1.5567209 1.6274767 1.6426956 1.6674908 1.6735230 1.7311640 1.7336405 1.7888660 1.8041071 1.8205412 1.8976038 1.9710272 1.9758419 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1295.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 508.056 Mflops Seclr4(Backtransform (CPU)) : 0.010 390.455 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.36000 0.06667 650 MATRIX SIZE 506 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5278286 -3.5264850 -3.5206152 -3.5193354 -3.5179290 -3.5176392 -2.2573368 -2.2571766 -2.2569017 -2.2567749 -2.2567640 -2.2565881 -2.2561561 -2.2561314 -2.2547896 -2.2547057 -0.3833405 -0.3576771 0.0741891 0.0794625 0.1542757 0.2099053 0.2186598 0.2229250 0.2606646 0.2608824 0.2671991 0.2775846 0.3300865 0.3457246 0.3830930 0.3980303 0.4265258 0.4306832 0.7183303 0.7216774 0.7473975 0.8191830 1.0441787 1.1598555 1.2332902 1.2698891 1.2870494 1.3109032 1.3649412 1.3821672 1.3869562 1.4656071 1.5435621 1.6328325 1.6521894 1.6606989 1.6848164 1.7291521 1.7406181 1.7744363 1.8103856 1.8366852 1.9001635 1.9700530 1.9735071 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4216.867 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1265.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 527.108 Mflops Seclr4(Backtransform (CPU)) : 0.010 384.306 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.36000 0.36000 0.13333 651 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5278277 -3.5264847 -3.5206150 -3.5193349 -3.5179274 -3.5176387 -2.2573321 -2.2571614 -2.2568319 -2.2567618 -2.2566545 -2.2565667 -2.2561669 -2.2561119 -2.2547792 -2.2546260 -0.3824739 -0.3584798 0.0744182 0.0820398 0.1502947 0.2108306 0.2130259 0.2223872 0.2596242 0.2618194 0.2687117 0.2781575 0.3300270 0.3457386 0.3774173 0.3966685 0.4320140 0.4386180 0.7249684 0.7303865 0.7388804 0.8444891 1.0002311 1.1477550 1.1905505 1.2697459 1.2952542 1.3201068 1.3478160 1.3686807 1.4219722 1.5182101 1.5345332 1.6285075 1.6471528 1.6772485 1.7106380 1.7338105 1.7372582 1.7750373 1.8262209 1.8586855 1.9092592 1.9648653 1.9677592 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1422.490 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 502.055 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.36000 0.36000 0.20000 652 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5278276 -3.5264867 -3.5206141 -3.5193349 -3.5179290 -3.5176376 -2.2573438 -2.2571928 -2.2568448 -2.2567730 -2.2566264 -2.2565341 -2.2562314 -2.2561581 -2.2546973 -2.2546274 -0.3810770 -0.3597846 0.0747395 0.0861769 0.1450617 0.2047262 0.2098050 0.2240668 0.2582459 0.2631802 0.2698040 0.2788013 0.3299176 0.3457272 0.3711917 0.3954504 0.4379903 0.4499481 0.7158689 0.7499551 0.7511875 0.8719587 0.9556721 1.1122221 1.1403508 1.2574878 1.3003823 1.3239531 1.3619051 1.3675060 1.4311750 1.5581818 1.5765113 1.6271046 1.6337293 1.6802238 1.7158448 1.7421506 1.7632054 1.8006562 1.8464411 1.8742907 1.9241882 1.9440727 1.9649358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2121.059 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1414.039 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 499.073 Mflops Seclr4(Backtransform (CPU)) : 0.010 392.164 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.36000 0.26667 653 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5278267 -3.5264868 -3.5206141 -3.5193346 -3.5179294 -3.5176371 -2.2573353 -2.2571844 -2.2568501 -2.2567722 -2.2565829 -2.2565090 -2.2562762 -2.2561633 -2.2546979 -2.2546374 -0.3792163 -0.3615399 0.0750940 0.0915812 0.1397365 0.1948763 0.2071476 0.2277186 0.2568721 0.2644042 0.2700015 0.2794204 0.3297995 0.3457228 0.3657415 0.3946615 0.4431733 0.4629840 0.7085873 0.7721087 0.7763243 0.8797326 0.9345658 1.0698423 1.0877874 1.2308644 1.3040617 1.3129188 1.3585847 1.4029791 1.4425326 1.5984477 1.6229289 1.6338981 1.6348055 1.6720766 1.6981317 1.7780500 1.7959430 1.8314952 1.8679435 1.8848422 1.9110150 1.9360936 1.9661496 1.9988035 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1439.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 863.695 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.3 K= 0.36000 0.36000 0.33333 654 MATRIX SIZE 506 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5278268 -3.5264890 -3.5206141 -3.5193353 -3.5179284 -3.5176371 -2.2573528 -2.2572831 -2.2568701 -2.2568111 -2.2565125 -2.2565057 -2.2563292 -2.2562245 -2.2546748 -2.2546718 -0.3769858 -0.3636703 0.0754057 0.0977109 0.1351601 0.1847273 0.2043383 0.2318796 0.2555097 0.2653517 0.2693023 0.2799984 0.3296541 0.3457194 0.3615824 0.3942463 0.4471105 0.4756561 0.7074504 0.7971828 0.8086247 0.8487799 0.9536622 1.0326190 1.0354061 1.1918530 1.3068629 1.3121199 1.3568360 1.3956430 1.4976874 1.6159573 1.6180937 1.6557759 1.6607458 1.6770488 1.7127366 1.7997995 1.8186033 1.8634717 1.8850604 1.8887680 1.8939282 1.9362062 1.9710914 1.9891317 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 509 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1198.838 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 517.146 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.36000 0.40000 655 MATRIX SIZE 509 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5278273 -3.5264884 -3.5206146 -3.5193360 -3.5179279 -3.5176371 -2.2573814 -2.2573114 -2.2568798 -2.2568392 -2.2564833 -2.2564784 -2.2563487 -2.2563461 -2.2546841 -2.2546516 -0.3745144 -0.3660631 0.0756299 0.1035473 0.1318691 0.1758715 0.2021690 0.2355851 0.2541906 0.2659870 0.2682374 0.2804906 0.3295504 0.3456940 0.3588432 0.3940668 0.4496951 0.4857213 0.7130524 0.8075755 0.8319458 0.8458567 0.9552538 0.9847284 1.0280115 1.1479770 1.3088982 1.3157345 1.3558513 1.3836981 1.5592081 1.6124076 1.6260765 1.6488501 1.6526784 1.7168713 1.7613005 1.7676323 1.8589850 1.8774758 1.8926841 1.9049405 1.9059470 1.9307223 1.9674914 1.9733621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2184.942 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1310.965 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 499.415 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.36000 0.46667 656 MATRIX SIZE 508 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5278284 -3.5264877 -3.5206171 -3.5193331 -3.5179271 -3.5176375 -2.2574145 -2.2573042 -2.2568184 -2.2567709 -2.2564743 -2.2564113 -2.2563728 -2.2563423 -2.2547260 -2.2546293 -0.3720968 -0.3684386 0.0757488 0.1073777 0.1301602 0.1704304 0.2010011 0.2379127 0.2532425 0.2662917 0.2674637 0.2807668 0.3295062 0.3457339 0.3574846 0.3940022 0.4509869 0.4912757 0.7219343 0.7858234 0.8539734 0.8858805 0.9327020 0.9379781 1.0605954 1.1036821 1.3099916 1.3192877 1.3553817 1.3759277 1.6109594 1.6113806 1.6305060 1.6458311 1.6505138 1.6999895 1.7678851 1.7977886 1.8649267 1.9015616 1.9095948 1.9162371 1.9223585 1.9269389 1.9480182 1.9493630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1422.490 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1280.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 533.434 Mflops Seclr4(Backtransform (CPU)) : 0.010 387.374 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.40000 0.00000 657 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5278349 -3.5268594 -3.5202625 -3.5193352 -3.5178883 -3.5176761 -2.2572945 -2.2572160 -2.2569186 -2.2568057 -2.2567684 -2.2566001 -2.2561180 -2.2560756 -2.2547167 -2.2546652 -0.3760136 -0.3565294 0.0682361 0.0710395 0.1670713 0.2068952 0.2220380 0.2250171 0.2557216 0.2632141 0.2658044 0.2810012 0.3300246 0.3462719 0.3776121 0.3873228 0.4240089 0.4263070 0.7088906 0.7127729 0.7374915 0.7824646 1.0879925 1.1619790 1.2570426 1.2837427 1.3040450 1.3444309 1.3485286 1.3781598 1.4302480 1.4502683 1.5336299 1.6182366 1.6614963 1.6695255 1.7242343 1.7279811 1.7639437 1.7894805 1.8024109 1.8223816 1.9057482 1.9347572 1.9667583 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1439.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 539.809 Mflops Seclr4(Backtransform (CPU)) : 0.010 390.455 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.40000 0.06667 658 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278349 -3.5268593 -3.5202627 -3.5193354 -3.5178888 -3.5176778 -2.2572961 -2.2572112 -2.2568925 -2.2568003 -2.2567261 -2.2566155 -2.2561463 -2.2561060 -2.2547656 -2.2547053 -0.3757857 -0.3567211 0.0684753 0.0718742 0.1655159 0.2073798 0.2200272 0.2242769 0.2562772 0.2621879 0.2666985 0.2812088 0.3299797 0.3462455 0.3756030 0.3869977 0.4262797 0.4288408 0.7089220 0.7187031 0.7310121 0.7945407 1.0640717 1.1621016 1.2355724 1.2886537 1.3067754 1.3362082 1.3672551 1.3746363 1.4247678 1.4763039 1.5309212 1.6301578 1.6509170 1.6818487 1.7215830 1.7248908 1.7656202 1.7967604 1.8049085 1.8262689 1.9065069 1.9366009 1.9654629 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 510 128 allocate hpanel 0.5 MB dimensions 510 128 allocate spanelus 0.5 MB dimensions 510 128 allocate slen 0.5 MB dimensions 510 128 allocate x2 0.5 MB dimensions 510 128 allocate legendre 6.5 MB dimensions 510 13 128 allocate al,bl (row) 0.2 MB dimensions 510 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 510 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1473.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1326.510 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 535.964 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.652 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.40000 0.13333 659 MATRIX SIZE 510 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278358 -3.5268603 -3.5202628 -3.5193354 -3.5178892 -3.5176789 -2.2572972 -2.2572498 -2.2569071 -2.2568500 -2.2567237 -2.2566272 -2.2562033 -2.2561567 -2.2547859 -2.2547052 -0.3751150 -0.3572909 0.0691742 0.0743268 0.1613485 0.2072861 0.2154228 0.2228300 0.2575462 0.2605021 0.2679928 0.2815269 0.3298497 0.3461797 0.3710169 0.3860857 0.4316354 0.4359994 0.7107638 0.7199883 0.7370749 0.8197388 1.0182998 1.1366649 1.1971762 1.2808527 1.3267805 1.3417809 1.3540485 1.3922261 1.4356332 1.5188337 1.5373715 1.6320257 1.6639847 1.6838826 1.7176948 1.7337651 1.7653153 1.8121153 1.8185825 1.8347723 1.9061177 1.9433447 1.9606739 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.170 766.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 496.472 Mflops Seclr4(Backtransform (CPU)) : 0.010 392.000 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.40000 0.20000 660 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278351 -3.5268604 -3.5202627 -3.5193352 -3.5178888 -3.5176770 -2.2572975 -2.2572374 -2.2569054 -2.2568331 -2.2566789 -2.2565810 -2.2562186 -2.2561625 -2.2546968 -2.2546513 -0.3740358 -0.3582201 0.0702725 0.0782400 0.1556538 0.2018754 0.2122531 0.2228289 0.2583416 0.2594382 0.2689296 0.2815183 0.3296482 0.3460969 0.3659616 0.3848841 0.4377973 0.4464309 0.7048076 0.7310336 0.7583008 0.8494408 0.9697042 1.0927604 1.1498875 1.2544609 1.3286519 1.3459929 1.3861750 1.3981958 1.4522075 1.5467964 1.5855855 1.6244884 1.6693965 1.6821288 1.7221805 1.7547962 1.7761920 1.8268282 1.8403202 1.8478927 1.9023196 1.9478983 1.9572575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 504 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4267.469 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1280.241 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 502.055 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.725 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.40000 0.26667 661 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278338 -3.5268606 -3.5202616 -3.5193349 -3.5178885 -3.5176765 -2.2572981 -2.2572207 -2.2568472 -2.2568118 -2.2565826 -2.2565160 -2.2562551 -2.2561727 -2.2546803 -2.2546684 -0.3726051 -0.3594781 0.0716409 0.0833020 0.1495447 0.1923930 0.2098371 0.2252020 0.2570110 0.2603664 0.2692384 0.2811529 0.3293828 0.3460091 0.3615780 0.3836565 0.4433678 0.4581877 0.7022877 0.7509157 0.7856801 0.8757017 0.9286453 1.0452079 1.0991624 1.2142460 1.3266387 1.3475836 1.3966520 1.4381017 1.4617834 1.5873816 1.6216337 1.6359548 1.6621790 1.6849389 1.7198280 1.7848204 1.8051310 1.8368514 1.8563059 1.8701345 1.8975494 1.9311071 1.9671458 1.9977079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2159.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1295.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 493.540 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.40000 0.33333 662 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278343 -3.5268614 -3.5202624 -3.5193350 -3.5178881 -3.5176766 -2.2573275 -2.2572524 -2.2568653 -2.2568084 -2.2565304 -2.2565129 -2.2563050 -2.2562280 -2.2546737 -2.2546682 -0.3709009 -0.3610179 0.0730789 0.0889332 0.1440146 0.1822579 0.2074589 0.2285906 0.2555774 0.2611486 0.2688262 0.2807622 0.3290946 0.3459354 0.3582597 0.3825586 0.4476886 0.4691522 0.7067942 0.7765994 0.8179522 0.8618298 0.9304856 1.0013643 1.0491739 1.1681165 1.3289779 1.3475944 1.4001740 1.4377864 1.5155293 1.6073695 1.6353559 1.6475227 1.6856760 1.6974654 1.7238531 1.8019383 1.8367341 1.8443475 1.8604221 1.8933114 1.8995915 1.9193891 1.9708472 1.9908469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 509 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1318.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 462.710 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.40000 0.40000 663 MATRIX SIZE 509 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278350 -3.5268626 -3.5202631 -3.5193344 -3.5178884 -3.5176770 -2.2573362 -2.2572646 -2.2568891 -2.2568142 -2.2564970 -2.2564768 -2.2563896 -2.2563091 -2.2546804 -2.2546624 -0.3690259 -0.3627651 0.0743135 0.0941378 0.1399080 0.1734782 0.2056621 0.2317679 0.2543248 0.2615710 0.2680046 0.2805735 0.3288712 0.3458794 0.3560973 0.3817386 0.4505721 0.4774346 0.7184918 0.8045121 0.8276377 0.8537890 0.9349515 0.9793783 1.0105724 1.1206608 1.3332390 1.3460816 1.4046259 1.4285286 1.5742285 1.6131482 1.6242985 1.6702868 1.6939818 1.7160343 1.7645203 1.7770244 1.8401793 1.8673788 1.8804525 1.8939715 1.9108396 1.9322221 1.9649377 1.9815691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 511 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 511 128 allocate hpanel 0.5 MB dimensions 511 128 allocate spanelus 0.5 MB dimensions 511 128 allocate slen 0.5 MB dimensions 511 128 allocate x2 0.5 MB dimensions 511 128 allocate legendre 6.5 MB dimensions 511 13 128 allocate al,bl (row) 0.2 MB dimensions 511 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 511 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1334.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 456.181 Mflops Seclr4(Backtransform (CPU)) : 0.010 404.738 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.40000 0.46667 664 MATRIX SIZE 511 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278359 -3.5268621 -3.5202636 -3.5193342 -3.5178877 -3.5176771 -2.2573342 -2.2572912 -2.2569020 -2.2568844 -2.2564772 -2.2564449 -2.2563935 -2.2563903 -2.2547280 -2.2546486 -0.3671958 -0.3645253 0.0750414 0.0974236 0.1377858 0.1681587 0.2047108 0.2337547 0.2535071 0.2617095 0.2673990 0.2805398 0.3287423 0.3458568 0.3550420 0.3812999 0.4519973 0.4818257 0.7330933 0.7949698 0.8380164 0.8827710 0.9165877 0.9467723 1.0317547 1.0742947 1.3376736 1.3433511 1.4097975 1.4202752 1.6034502 1.6149806 1.6439054 1.6768873 1.6865468 1.7237343 1.7617815 1.7918784 1.8407987 1.8708905 1.8908836 1.9133633 1.9169388 1.9479869 1.9514602 1.9683613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1310.965 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 582.651 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.36000 0.44000 0.00000 665 MATRIX SIZE 508 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5277733 -3.5271805 -3.5199609 -3.5193996 -3.5178468 -3.5177180 -2.2572666 -2.2572665 -2.2568849 -2.2568546 -2.2567212 -2.2566600 -2.2561458 -2.2561133 -2.2547429 -2.2546909 -0.3692055 -0.3571861 0.0638459 0.0652866 0.1778096 0.2024761 0.2231759 0.2253724 0.2536422 0.2592187 0.2720708 0.2838440 0.3324521 0.3463277 0.3710628 0.3757802 0.4243909 0.4256309 0.7041654 0.7151086 0.7248641 0.7609208 1.1106366 1.1633388 1.2515375 1.2826977 1.3057331 1.3405956 1.3821377 1.3826495 1.4672109 1.4781195 1.5207708 1.6120068 1.6612043 1.6836541 1.7200074 1.7236224 1.7679815 1.7689228 1.8159555 1.8568465 1.9253633 1.9273333 1.9684452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 512 128 allocate hpanel 0.5 MB dimensions 512 128 allocate spanelus 0.5 MB dimensions 512 128 allocate slen 0.5 MB dimensions 512 128 allocate x2 0.5 MB dimensions 512 128 allocate legendre 6.5 MB dimensions 512 13 128 allocate al,bl (row) 0.2 MB dimensions 512 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 512 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1342.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.490 365.218 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.770 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.44000 0.06667 666 MATRIX SIZE 512 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5277734 -3.5271812 -3.5199611 -3.5194001 -3.5178477 -3.5177194 -2.2573230 -2.2572682 -2.2569139 -2.2568867 -2.2567409 -2.2566745 -2.2561525 -2.2561479 -2.2547626 -2.2547530 -0.3690532 -0.3572924 0.0642172 0.0660292 0.1763932 0.2023405 0.2215348 0.2245915 0.2541688 0.2590871 0.2718910 0.2838192 0.3323991 0.3462176 0.3695262 0.3756836 0.4266069 0.4279679 0.7023849 0.7137813 0.7283272 0.7724511 1.0863011 1.1524053 1.2407568 1.2869377 1.3129966 1.3548898 1.3690518 1.3801905 1.4700201 1.4981263 1.5285202 1.6183768 1.6526936 1.6843714 1.7196173 1.7287758 1.7625861 1.7817971 1.8195866 1.8594877 1.9121372 1.9387476 1.9675185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 511 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 511 128 allocate hpanel 0.5 MB dimensions 511 128 allocate spanelus 0.5 MB dimensions 511 128 allocate slen 0.5 MB dimensions 511 128 allocate x2 0.5 MB dimensions 511 128 allocate legendre 6.5 MB dimensions 511 13 128 allocate al,bl (row) 0.2 MB dimensions 511 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 511 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1482.587 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1482.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 444.776 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.44000 0.13333 667 MATRIX SIZE 511 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5277729 -3.5271815 -3.5199616 -3.5193996 -3.5178476 -3.5177203 -2.2572950 -2.2572321 -2.2569211 -2.2568383 -2.2567159 -2.2566608 -2.2562083 -2.2561629 -2.2547743 -2.2547030 -0.3686046 -0.3576088 0.0653176 0.0682065 0.1724656 0.2008006 0.2180734 0.2228088 0.2553424 0.2586866 0.2715469 0.2835298 0.3322461 0.3459542 0.3661615 0.3750230 0.4321150 0.4345771 0.7017500 0.7082462 0.7457930 0.7967331 1.0397239 1.1142783 1.2128201 1.2712682 1.3369106 1.3616988 1.3728636 1.3926086 1.4783407 1.5355967 1.5465900 1.6318785 1.6463955 1.6749278 1.7266184 1.7370351 1.7658430 1.8031519 1.8266812 1.8679038 1.8981245 1.9493565 1.9643718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1448.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 496.472 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.213 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.44000 0.20000 668 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5277724 -3.5271813 -3.5199613 -3.5193993 -3.5178469 -3.5177182 -2.2572863 -2.2572296 -2.2569150 -2.2568326 -2.2566745 -2.2566006 -2.2561984 -2.2561590 -2.2546926 -2.2546516 -0.3678872 -0.3581311 0.0670597 0.0716510 0.1667648 0.1956173 0.2151916 0.2217137 0.2564335 0.2581270 0.2712493 0.2827313 0.3319570 0.3456262 0.3624928 0.3737602 0.4387924 0.4440103 0.6991351 0.7155221 0.7702979 0.8263579 0.9894609 1.0656441 1.1686751 1.2359061 1.3397087 1.3626684 1.4096912 1.4268460 1.4929591 1.5463326 1.5967625 1.6256665 1.6553735 1.6749694 1.7330778 1.7447216 1.7889299 1.8221712 1.8374188 1.8738766 1.8933178 1.9566986 1.9571796 1.9974677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1439.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1619.428 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 508.056 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.856 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.44000 0.26667 669 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5277720 -3.5271807 -3.5199610 -3.5193983 -3.5178468 -3.5177183 -2.2572840 -2.2572134 -2.2569088 -2.2568270 -2.2566228 -2.2565677 -2.2562655 -2.2561727 -2.2546821 -2.2546686 -0.3669454 -0.3588490 0.0692633 0.0760543 0.1602382 0.1872063 0.2130041 0.2225312 0.2564538 0.2581377 0.2709299 0.2815718 0.3315502 0.3453118 0.3592573 0.3722046 0.4450587 0.4542377 0.7015835 0.7317153 0.7999126 0.8578166 0.9417676 1.0160776 1.1188594 1.1904565 1.3397051 1.3609346 1.4453799 1.4673791 1.5020575 1.5733052 1.6189307 1.6276184 1.6653762 1.6910027 1.7316906 1.7717513 1.8171290 1.8301815 1.8544089 1.8688580 1.9090674 1.9414148 1.9620279 1.9873104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2159.237 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1295.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 508.056 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.44000 0.33333 670 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5277717 -3.5271814 -3.5199606 -3.5193988 -3.5178467 -3.5177179 -2.2572993 -2.2572321 -2.2568742 -2.2568244 -2.2565373 -2.2565115 -2.2562977 -2.2562546 -2.2546748 -2.2546613 -0.3658360 -0.3597433 0.0716248 0.0808762 0.1539835 0.1779284 0.2112286 0.2245489 0.2556168 0.2585796 0.2704337 0.2804565 0.3310861 0.3450433 0.3567841 0.3706788 0.4500576 0.4633227 0.7115422 0.7546710 0.8330848 0.8734007 0.9139564 0.9709209 1.0685562 1.1417340 1.3421931 1.3591993 1.4562451 1.4925846 1.5329594 1.6022995 1.6196775 1.6318832 1.6994516 1.6997861 1.7437890 1.7983133 1.8224971 1.8441706 1.8609624 1.8866809 1.9194046 1.9292537 1.9614591 1.9762126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1448.043 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1448.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 526.561 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.44000 0.40000 671 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5277721 -3.5271814 -3.5199607 -3.5193979 -3.5178463 -3.5177182 -2.2572757 -2.2572540 -2.2569038 -2.2568643 -2.2564912 -2.2564818 -2.2563338 -2.2563019 -2.2546790 -2.2546732 -0.3646330 -0.3607789 0.0736999 0.0852284 0.1491091 0.1698992 0.2100188 0.2266292 0.2547780 0.2588241 0.2698051 0.2797083 0.3306969 0.3448796 0.3551459 0.3694728 0.4534205 0.4698955 0.7286422 0.7825507 0.8407349 0.8685554 0.9143407 0.9566986 1.0215526 1.0929710 1.3459310 1.3569015 1.4641299 1.4861788 1.5820455 1.6091993 1.6154013 1.6673890 1.7035235 1.7180728 1.7747189 1.7934425 1.8196308 1.8464141 1.8896802 1.9012839 1.9097453 1.9431786 1.9512886 1.9711956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 510 128 allocate hpanel 0.5 MB dimensions 510 128 allocate spanelus 0.5 MB dimensions 510 128 allocate slen 0.5 MB dimensions 510 128 allocate x2 0.5 MB dimensions 510 128 allocate legendre 6.5 MB dimensions 510 13 128 allocate al,bl (row) 0.2 MB dimensions 510 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 510 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1326.510 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 421.114 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.44000 0.46667 672 MATRIX SIZE 510 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5277736 -3.5271810 -3.5199615 -3.5193983 -3.5178456 -3.5177186 -2.2573015 -2.2572559 -2.2568912 -2.2568803 -2.2564863 -2.2564741 -2.2563845 -2.2563590 -2.2547205 -2.2546248 -0.3634732 -0.3618466 0.0749403 0.0879107 0.1464860 0.1651006 0.2094164 0.2279317 0.2542565 0.2588878 0.2693594 0.2793674 0.3304696 0.3447721 0.3543308 0.3688084 0.4550908 0.4732738 0.7482247 0.8030116 0.8194162 0.8669332 0.9233187 0.9606113 1.0070569 1.0462816 1.3500272 1.3538072 1.4712905 1.4785667 1.5956164 1.6025748 1.6541349 1.6789688 1.7053834 1.7333646 1.7751647 1.7910632 1.8185873 1.8481633 1.8935415 1.9120272 1.9245110 1.9412814 1.9498319 1.9699010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 512 128 allocate hpanel 0.5 MB dimensions 512 128 allocate spanelus 0.5 MB dimensions 512 128 allocate slen 0.5 MB dimensions 512 128 allocate x2 0.5 MB dimensions 512 128 allocate legendre 6.5 MB dimensions 512 13 128 allocate al,bl (row) 0.2 MB dimensions 512 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 512 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1342.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 447.392 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.323 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.48000 0.00000 673 MATRIX SIZE 512 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5276411 -3.5274437 -3.5197139 -3.5195275 -3.5178052 -3.5177619 -2.2572851 -2.2572585 -2.2568661 -2.2568588 -2.2567195 -2.2567116 -2.2561559 -2.2561442 -2.2547592 -2.2547567 -0.3636115 -0.3595467 0.0616264 0.0620572 0.1875764 0.1959395 0.2241567 0.2249534 0.2538420 0.2558768 0.2784560 0.2829535 0.3380320 0.3439754 0.3670611 0.3679574 0.4248224 0.4252172 0.7046885 0.7099469 0.7291571 0.7428628 1.1333209 1.1527965 1.2546848 1.2672191 1.3181741 1.3309150 1.3907133 1.3948845 1.4873411 1.4929436 1.5464750 1.5923300 1.6689444 1.6793603 1.7080313 1.7283258 1.7367631 1.7483337 1.8627037 1.8786967 1.9378988 1.9381824 1.9723737 1.9852859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 512 128 allocate hpanel 0.5 MB dimensions 512 128 allocate spanelus 0.5 MB dimensions 512 128 allocate slen 0.5 MB dimensions 512 128 allocate x2 0.5 MB dimensions 512 128 allocate legendre 6.5 MB dimensions 512 13 128 allocate al,bl (row) 0.2 MB dimensions 512 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 512 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1342.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.460 389.037 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.162 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.48000 0.06667 674 MATRIX SIZE 512 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276415 -3.5274431 -3.5197148 -3.5195273 -3.5178048 -3.5177622 -2.2572816 -2.2572755 -2.2568642 -2.2568586 -2.2567113 -2.2566994 -2.2561594 -2.2561507 -2.2547563 -2.2547509 -0.3635414 -0.3595640 0.0621274 0.0626861 0.1864402 0.1952280 0.2229394 0.2240357 0.2542183 0.2560332 0.2780705 0.2826635 0.3379399 0.3438068 0.3661142 0.3677683 0.4270583 0.4274789 0.7012867 0.7053990 0.7384532 0.7535406 1.1098302 1.1329974 1.2541570 1.2714032 1.3270676 1.3422107 1.3786845 1.3858645 1.5041475 1.5128258 1.5506127 1.5945376 1.6613213 1.6730475 1.7063826 1.7292761 1.7447340 1.7617614 1.8618809 1.8815066 1.9308079 1.9414405 1.9722202 1.9853510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 509 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1465.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1465.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 408.906 Mflops Seclr4(Backtransform (CPU)) : 0.010 401.576 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.36000 0.48000 0.13333 675 MATRIX SIZE 509 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276415 -3.5274430 -3.5197148 -3.5195259 -3.5178048 -3.5177615 -2.2572814 -2.2572397 -2.2568791 -2.2568568 -2.2566721 -2.2566613 -2.2561779 -2.2561533 -2.2547238 -2.2547074 -0.3633373 -0.3596189 0.0636017 0.0645229 0.1830298 0.1925924 0.2202908 0.2219265 0.2550567 0.2563551 0.2771223 0.2818201 0.3376794 0.3433879 0.3640952 0.3668046 0.4328560 0.4336493 0.6984843 0.7008002 0.7591498 0.7763276 1.0635370 1.0888357 1.2323977 1.2529452 1.3501048 1.3622682 1.3806800 1.3899969 1.5257693 1.5484205 1.5677498 1.6067420 1.6471798 1.6586231 1.7092576 1.7268399 1.7697965 1.7871187 1.8607885 1.8879212 1.9206433 1.9422744 1.9709870 1.9838788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2172.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1448.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 496.472 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.213 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.48000 0.20000 676 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276417 -3.5274426 -3.5197146 -3.5195257 -3.5178036 -3.5177609 -2.2572792 -2.2572390 -2.2569238 -2.2568653 -2.2566597 -2.2566257 -2.2561761 -2.2561711 -2.2546879 -2.2546615 -0.3630179 -0.3597187 0.0659321 0.0674222 0.1775031 0.1872824 0.2178834 0.2201011 0.2558403 0.2566050 0.2759866 0.2805449 0.3372549 0.3428644 0.3616910 0.3652087 0.4403121 0.4420666 0.6991410 0.7047206 0.7859919 0.8048833 1.0127209 1.0384143 1.1903506 1.2133183 1.3510824 1.3603041 1.4266876 1.4369831 1.5372043 1.5601101 1.6061327 1.6335902 1.6342200 1.6458745 1.7208418 1.7274696 1.7997738 1.8161652 1.8607008 1.8937142 1.9121319 1.9417828 1.9661788 1.9783701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1439.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1439.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 523.451 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.856 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.48000 0.26667 677 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276405 -3.5274423 -3.5197141 -3.5195253 -3.5178038 -3.5177611 -2.2572332 -2.2572023 -2.2569200 -2.2569088 -2.2566208 -2.2566038 -2.2562319 -2.2561970 -2.2546741 -2.2546593 -0.3626108 -0.3598731 0.0688899 0.0711077 0.1705588 0.1797434 0.2163237 0.2195587 0.2561583 0.2568093 0.2748932 0.2791283 0.3367095 0.3423362 0.3593630 0.3633570 0.4476469 0.4507558 0.7064943 0.7167058 0.8171787 0.8368993 0.9630943 0.9883287 1.1413067 1.1655043 1.3509443 1.3590618 1.4805209 1.4823066 1.5466279 1.5671694 1.6196598 1.6255657 1.6543087 1.6611329 1.7357878 1.7465320 1.8299075 1.8456072 1.8627654 1.8912966 1.9130746 1.9401149 1.9552755 1.9667755 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 510 128 allocate hpanel 0.5 MB dimensions 510 128 allocate spanelus 0.5 MB dimensions 510 128 allocate slen 0.5 MB dimensions 510 128 allocate x2 0.5 MB dimensions 510 128 allocate legendre 6.5 MB dimensions 510 13 128 allocate al,bl (row) 0.2 MB dimensions 510 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 510 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1473.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 491.300 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.577 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.48000 0.33333 678 MATRIX SIZE 510 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276405 -3.5274436 -3.5197138 -3.5195261 -3.5178043 -3.5177612 -2.2572737 -2.2572411 -2.2569356 -2.2569122 -2.2565933 -2.2565834 -2.2563080 -2.2562643 -2.2546898 -2.2546783 -0.3621513 -0.3600912 0.0720780 0.0751054 0.1634414 0.1715822 0.2155019 0.2200531 0.2559863 0.2569859 0.2739248 0.2778612 0.3361234 0.3418519 0.3574217 0.3616100 0.4536450 0.4581226 0.7214472 0.7360231 0.8501625 0.8671452 0.9206101 0.9432129 1.0909855 1.1156317 1.3523805 1.3587710 1.5053483 1.5226816 1.5612371 1.5928258 1.6123489 1.6220049 1.6714091 1.6800888 1.7602011 1.7765523 1.8494273 1.8677169 1.8742322 1.8895569 1.9183065 1.9298145 1.9447764 1.9493347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 509 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1465.247 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1465.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 475.215 Mflops Seclr4(Backtransform (CPU)) : 0.010 401.576 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.48000 0.40000 679 MATRIX SIZE 509 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276407 -3.5274436 -3.5197137 -3.5195258 -3.5178041 -3.5177607 -2.2572830 -2.2572506 -2.2569117 -2.2568782 -2.2565194 -2.2565067 -2.2563431 -2.2563257 -2.2546757 -2.2546715 -0.3616769 -0.3603751 0.0749017 0.0786712 0.1575908 0.1646233 0.2151832 0.2208721 0.2556720 0.2570126 0.2731707 0.2769705 0.3356373 0.3414807 0.3560687 0.3602789 0.4577502 0.4632803 0.7431076 0.7613338 0.8568278 0.8713272 0.9114507 0.9310903 1.0422478 1.0665083 1.3544429 1.3585442 1.5152997 1.5272514 1.5952672 1.6058326 1.6129440 1.6358714 1.6880249 1.6982109 1.7827909 1.7921392 1.8513263 1.8720374 1.8943879 1.9009071 1.9174007 1.9210818 1.9337322 1.9458342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1430.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 505.050 Mflops Seclr4(Backtransform (CPU)) : 0.020 197.644 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.36000 0.48000 0.46667 680 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5276406 -3.5274421 -3.5197136 -3.5195251 -3.5178013 -3.5177603 -2.2572525 -2.2572496 -2.2568636 -2.2568605 -2.2564447 -2.2564341 -2.2563438 -2.2563413 -2.2546560 -2.2546039 -0.3612467 -0.3607000 0.0766096 0.0808412 0.1542835 0.1605504 0.2151033 0.2214485 0.2554560 0.2569737 0.2727566 0.2765355 0.3353599 0.3412831 0.3553774 0.3595752 0.4597988 0.4658998 0.7667180 0.7875090 0.8276789 0.8461911 0.9416811 0.9602402 1.0021518 1.0209237 1.3564090 1.3578265 1.5199573 1.5242460 1.6012120 1.6042063 1.6344152 1.6443878 1.7128841 1.7243499 1.7780975 1.7842835 1.8523284 1.8715296 1.8995317 1.9071235 1.9146811 1.9329632 1.9352562 1.9456343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1456.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 514.104 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.999 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.40000 0.00000 681 MATRIX SIZE 508 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5279023 -3.5271939 -3.5199501 -3.5192783 -3.5178609 -3.5177047 -2.2572557 -2.2572392 -2.2569427 -2.2568664 -2.2568096 -2.2566381 -2.2561249 -2.2560871 -2.2547407 -2.2547168 -0.3691768 -0.3546964 0.0627182 0.0645500 0.1766991 0.2064486 0.2231546 0.2258609 0.2503796 0.2577434 0.2716342 0.2872530 0.3297335 0.3467216 0.3702441 0.3778838 0.4229980 0.4245854 0.6973860 0.7069280 0.7196231 0.7597203 1.1087744 1.1723432 1.2674022 1.3098003 1.3354945 1.3412372 1.3430974 1.3979676 1.4358174 1.4638890 1.5147733 1.6130760 1.7006132 1.7039017 1.7231110 1.7665932 1.7730588 1.7895880 1.8069526 1.8291821 1.9046021 1.9178616 1.9398404 1.9833342 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 512 128 allocate hpanel 0.5 MB dimensions 512 128 allocate spanelus 0.5 MB dimensions 512 128 allocate slen 0.5 MB dimensions 512 128 allocate x2 0.5 MB dimensions 512 128 allocate legendre 6.5 MB dimensions 512 13 128 allocate al,bl (row) 0.2 MB dimensions 512 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 512 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1491.308 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1491.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 426.088 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.40000 0.06667 682 MATRIX SIZE 512 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279032 -3.5271947 -3.5199503 -3.5192784 -3.5178608 -3.5177078 -2.2572577 -2.2572386 -2.2569505 -2.2568745 -2.2568035 -2.2566776 -2.2561799 -2.2561372 -2.2547773 -2.2547490 -0.3690030 -0.3548352 0.0631452 0.0654331 0.1751139 0.2071932 0.2205104 0.2249198 0.2511723 0.2575849 0.2713831 0.2873164 0.3296129 0.3467270 0.3686165 0.3774394 0.4250756 0.4269863 0.6997051 0.7108437 0.7146098 0.7709601 1.0840953 1.1697273 1.2402301 1.3065909 1.3334735 1.3506469 1.3593245 1.4067246 1.4324416 1.4810231 1.5195656 1.6220601 1.6882306 1.7164710 1.7182556 1.7638306 1.7682878 1.8012306 1.8126920 1.8284675 1.9052515 1.9227081 1.9373379 1.9834787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1310.965 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 499.415 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.40000 0.13333 683 MATRIX SIZE 508 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279024 -3.5271946 -3.5199500 -3.5192779 -3.5178594 -3.5177073 -2.2572527 -2.2572190 -2.2568837 -2.2568654 -2.2566846 -2.2566602 -2.2561993 -2.2561216 -2.2547696 -2.2546700 -0.3684894 -0.3552468 0.0643986 0.0680414 0.1707500 0.2088969 0.2135049 0.2228520 0.2528959 0.2571024 0.2708860 0.2871343 0.3292879 0.3467405 0.3648276 0.3762264 0.4301844 0.4336460 0.6995457 0.7162424 0.7224842 0.7950491 1.0371516 1.1421269 1.1901743 1.2843179 1.3536297 1.3679342 1.3720849 1.4294708 1.4364358 1.5219540 1.5305426 1.6443995 1.6802946 1.7071344 1.7244149 1.7497297 1.7804756 1.8167249 1.8260772 1.8324349 1.9048529 1.9303123 1.9369530 1.9836187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 510 128 allocate hpanel 0.5 MB dimensions 510 128 allocate spanelus 0.5 MB dimensions 510 128 allocate slen 0.5 MB dimensions 510 128 allocate x2 0.5 MB dimensions 510 128 allocate legendre 6.5 MB dimensions 510 13 128 allocate al,bl (row) 0.2 MB dimensions 510 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 510 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1105.425 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 589.560 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.155 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.40000 0.20000 684 MATRIX SIZE 510 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279030 -3.5271955 -3.5199499 -3.5192788 -3.5178599 -3.5177057 -2.2573332 -2.2572491 -2.2568904 -2.2568761 -2.2566580 -2.2566353 -2.2562076 -2.2561937 -2.2547020 -2.2546746 -0.3676671 -0.3559207 0.0663807 0.0722152 0.1644281 0.2037135 0.2101577 0.2215653 0.2546285 0.2562571 0.2704008 0.2861637 0.3287857 0.3467302 0.3606400 0.3744928 0.4362187 0.4431048 0.6963977 0.7318583 0.7415135 0.8246828 0.9865347 1.0985286 1.1354509 1.2406351 1.3745643 1.3777577 1.4089112 1.4286765 1.4619122 1.5538442 1.5753401 1.6598409 1.6829513 1.6947383 1.7342148 1.7360542 1.8042708 1.8216954 1.8410490 1.8494621 1.9041746 1.9183138 1.9547520 1.9821832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 511 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 511 128 allocate hpanel 0.5 MB dimensions 511 128 allocate spanelus 0.5 MB dimensions 511 128 allocate slen 0.5 MB dimensions 511 128 allocate x2 0.5 MB dimensions 511 128 allocate legendre 6.5 MB dimensions 511 13 128 allocate al,bl (row) 0.2 MB dimensions 511 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 511 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1482.587 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1334.328 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.430 413.745 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.40000 0.26667 685 MATRIX SIZE 511 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279031 -3.5271950 -3.5199521 -3.5192785 -3.5178592 -3.5177060 -2.2573275 -2.2572936 -2.2569042 -2.2568740 -2.2566125 -2.2566027 -2.2562759 -2.2562123 -2.2547037 -2.2546815 -0.3665809 -0.3568361 0.0689085 0.0776425 0.1571516 0.1925279 0.2097690 0.2226856 0.2551698 0.2559998 0.2698430 0.2845143 0.3282190 0.3467303 0.3570572 0.3725408 0.4417526 0.4534070 0.6989523 0.7543556 0.7673821 0.8564295 0.9383002 1.0514118 1.0802806 1.1914687 1.3813412 1.3832567 1.4292534 1.4597326 1.4760046 1.5935258 1.6332352 1.6665362 1.6825586 1.6839445 1.7195559 1.7655722 1.8247469 1.8323862 1.8533955 1.8649478 1.9024112 1.9091244 1.9708930 1.9791056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1430.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1287.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 490.620 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.40000 0.33333 686 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279021 -3.5271941 -3.5199503 -3.5192776 -3.5178590 -3.5177052 -2.2572977 -2.2571806 -2.2568565 -2.2568090 -2.2565425 -2.2564934 -2.2563077 -2.2562288 -2.2546679 -2.2546600 -0.3652921 -0.3579605 0.0716558 0.0837519 0.1500413 0.1813658 0.2085002 0.2254237 0.2539847 0.2569809 0.2690012 0.2827708 0.3276982 0.3467307 0.3544832 0.3707240 0.4461354 0.4626047 0.7090411 0.7817863 0.7993727 0.8716839 0.9110038 1.0067788 1.0262774 1.1411017 1.3865863 1.3882942 1.4303462 1.4592598 1.5333026 1.6304468 1.6752086 1.6758022 1.6848807 1.6849655 1.7139747 1.7936155 1.8286678 1.8517381 1.8581385 1.8694718 1.8954132 1.9246206 1.9759964 1.9820878 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1456.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1456.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 514.104 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.999 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.40000 0.40000 687 MATRIX SIZE 508 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279030 -3.5271948 -3.5199505 -3.5192759 -3.5178587 -3.5177059 -2.2572997 -2.2572010 -2.2568967 -2.2568633 -2.2565025 -2.2564996 -2.2563631 -2.2562706 -2.2546868 -2.2546722 -0.3638804 -0.3592451 0.0741030 0.0894830 0.1442899 0.1718968 0.2073978 0.2282587 0.2528856 0.2575942 0.2679241 0.2814981 0.3272833 0.3467415 0.3528462 0.3693043 0.4490746 0.4692488 0.7263260 0.8122000 0.8366785 0.8391250 0.9263077 0.9743706 0.9784896 1.0914606 1.3885412 1.3950992 1.4313562 1.4514404 1.5919681 1.6501401 1.6687149 1.6712385 1.6883897 1.7219572 1.7529535 1.7847361 1.8331163 1.8472342 1.8671450 1.8676144 1.9142211 1.9439301 1.9716593 1.9823350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2172.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1448.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 496.472 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.213 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.40000 0.46667 688 MATRIX SIZE 507 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279025 -3.5271941 -3.5199498 -3.5192766 -3.5178580 -3.5177054 -2.2572475 -2.2572163 -2.2569150 -2.2568562 -2.2564598 -2.2564278 -2.2563745 -2.2563536 -2.2547104 -2.2546297 -0.3625016 -0.3605533 0.0755913 0.0931745 0.1410337 0.1662272 0.2068089 0.2300817 0.2521600 0.2578957 0.2671312 0.2808910 0.3270581 0.3467174 0.3520715 0.3685352 0.4505407 0.4726746 0.7461618 0.8075487 0.8401826 0.8782672 0.9111536 0.9255279 1.0009312 1.0439983 1.3894826 1.3999296 1.4319499 1.4455629 1.6312017 1.6553988 1.6697222 1.6814199 1.6831554 1.7416237 1.7586021 1.7884209 1.8370508 1.8418294 1.8643458 1.8715278 1.9390151 1.9566649 1.9642602 1.9762313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 514 128 allocate hpanel 0.5 MB dimensions 514 128 allocate spanelus 0.5 MB dimensions 514 128 allocate slen 0.5 MB dimensions 514 128 allocate x2 0.5 MB dimensions 514 128 allocate legendre 6.5 MB dimensions 514 13 128 allocate al,bl (row) 0.2 MB dimensions 514 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 514 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1357.967 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 452.656 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.504 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.44000 0.00000 689 MATRIX SIZE 514 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279008 -3.5274691 -3.5196932 -3.5192863 -3.5178307 -3.5177372 -2.2572465 -2.2572243 -2.2569569 -2.2569003 -2.2568410 -2.2566974 -2.2561596 -2.2561346 -2.2547899 -2.2547711 -0.3632612 -0.3543251 0.0585505 0.0595203 0.1856372 0.2042022 0.2240277 0.2258562 0.2474712 0.2528503 0.2791540 0.2917354 0.3316684 0.3468956 0.3639920 0.3673270 0.4228139 0.4237783 0.6912761 0.7038707 0.7088889 0.7403009 1.1309253 1.1769483 1.2657206 1.2980473 1.3447676 1.3486405 1.3694929 1.3922381 1.4670728 1.4882011 1.5136052 1.6135822 1.7045662 1.7147804 1.7180648 1.7606481 1.7762211 1.7928725 1.8194729 1.8621587 1.9141491 1.9190115 1.9337862 1.9596517 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 513 128 allocate hpanel 0.5 MB dimensions 513 128 allocate spanelus 0.5 MB dimensions 513 128 allocate slen 0.5 MB dimensions 513 128 allocate x2 0.5 MB dimensions 513 128 allocate legendre 6.5 MB dimensions 513 13 128 allocate al,bl (row) 0.2 MB dimensions 513 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 513 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1227.325 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 400.017 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.956 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.40000 0.44000 0.06667 690 MATRIX SIZE 513 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278997 -3.5274704 -3.5196930 -3.5192865 -3.5178306 -3.5177376 -2.2572642 -2.2572216 -2.2569368 -2.2568860 -2.2567616 -2.2567087 -2.2561746 -2.2561619 -2.2547605 -2.2547485 -0.3631463 -0.3544039 0.0591225 0.0603790 0.1842735 0.2045523 0.2214164 0.2247222 0.2483706 0.2529954 0.2785157 0.2915107 0.3314960 0.3468675 0.3627442 0.3668845 0.4248554 0.4260314 0.6924508 0.7014562 0.7130724 0.7504144 1.1061231 1.1664903 1.2436405 1.2951063 1.3437289 1.3666759 1.3759010 1.4043965 1.4715801 1.4997667 1.5213490 1.6177993 1.6975768 1.7158938 1.7186477 1.7531147 1.7819396 1.8018403 1.8215550 1.8621689 1.9083921 1.9250817 1.9338632 1.9603730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 511 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 511 128 allocate hpanel 0.5 MB dimensions 511 128 allocate spanelus 0.5 MB dimensions 511 128 allocate slen 0.5 MB dimensions 511 128 allocate x2 0.5 MB dimensions 511 128 allocate legendre 6.5 MB dimensions 511 13 128 allocate al,bl (row) 0.2 MB dimensions 511 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 511 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1482.587 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1482.587 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 433.928 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.44000 0.13333 691 MATRIX SIZE 511 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5279001 -3.5274703 -3.5196935 -3.5192862 -3.5178293 -3.5177369 -2.2572612 -2.2572426 -2.2569383 -2.2568839 -2.2567303 -2.2566814 -2.2561857 -2.2561510 -2.2547259 -2.2546766 -0.3628101 -0.3546392 0.0608010 0.0629031 0.1802926 0.2045895 0.2154539 0.2221415 0.2501902 0.2532643 0.2770151 0.2905483 0.3310082 0.3467934 0.3598963 0.3655317 0.4299377 0.4321703 0.6925009 0.7040470 0.7270661 0.7727823 1.0587759 1.1294863 1.1981281 1.2639143 1.3727995 1.3872367 1.3996998 1.4251327 1.4817529 1.5335060 1.5377286 1.6326100 1.6870961 1.7135228 1.7194800 1.7404599 1.7983413 1.8148452 1.8281492 1.8626319 1.9043570 1.9244349 1.9413363 1.9619220 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 509 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 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 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2197.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1318.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 462.710 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.44000 0.20000 692 MATRIX SIZE 509 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278993 -3.5274707 -3.5196931 -3.5192865 -3.5178295 -3.5177358 -2.2572697 -2.2572168 -2.2569309 -2.2568612 -2.2566922 -2.2566362 -2.2561999 -2.2561690 -2.2546948 -2.2546586 -0.3622732 -0.3550270 0.0634698 0.0669347 0.1740278 0.1997290 0.2116674 0.2200243 0.2518961 0.2533676 0.2752806 0.2886122 0.3302467 0.3466711 0.3568038 0.3634986 0.4361572 0.4406077 0.6935522 0.7174207 0.7484637 0.8012528 1.0072595 1.0812540 1.1454230 1.2161893 1.3941554 1.4129526 1.4282085 1.4516479 1.4966945 1.5553806 1.5825468 1.6546479 1.6798332 1.7046976 1.7286604 1.7300972 1.8165987 1.8221213 1.8419676 1.8614293 1.9068811 1.9195103 1.9521000 1.9631315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1448.043 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1303.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 511.074 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.44000 0.26667 693 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278988 -3.5274697 -3.5196938 -3.5192854 -3.5178285 -3.5177355 -2.2572728 -2.2572181 -2.2569361 -2.2568919 -2.2566299 -2.2565904 -2.2562457 -2.2561897 -2.2546809 -2.2546616 -0.3615689 -0.3555599 0.0668934 0.0721542 0.1662399 0.1896026 0.2109694 0.2199399 0.2528922 0.2534700 0.2735941 0.2859961 0.3293616 0.3465476 0.3542214 0.3611652 0.4420066 0.4494151 0.7012092 0.7379706 0.7759579 0.8335281 0.9567457 1.0312006 1.0915746 1.1647047 1.4008414 1.4179011 1.4666069 1.4876802 1.5084055 1.5852621 1.6356086 1.6680870 1.6768184 1.6997050 1.7223794 1.7525912 1.8170950 1.8391994 1.8534676 1.8600693 1.9103940 1.9214463 1.9591096 1.9650774 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 509 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2197.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1318.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 475.215 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.44000 0.33333 694 MATRIX SIZE 509 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278994 -3.5274699 -3.5196937 -3.5192852 -3.5178289 -3.5177355 -2.2572857 -2.2572366 -2.2569335 -2.2568858 -2.2565953 -2.2565502 -2.2563151 -2.2562473 -2.2547033 -2.2546676 -0.3607415 -0.3562239 0.0706491 0.0779805 0.1582136 0.1786959 0.2104295 0.2216012 0.2525816 0.2542020 0.2719861 0.2833445 0.3285097 0.3464141 0.3523880 0.3589771 0.4466717 0.4569568 0.7164372 0.7644550 0.8085515 0.8650976 0.9122138 0.9832735 1.0389462 1.1130037 1.4064281 1.4200768 1.4746973 1.5064939 1.5493345 1.6226842 1.6660256 1.6719662 1.6915355 1.7025401 1.7260506 1.7828332 1.8158043 1.8379516 1.8568722 1.8643626 1.9150897 1.9338539 1.9575957 1.9707754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1456.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 514.104 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.40000 0.44000 0.40000 695 MATRIX SIZE 508 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278996 -3.5274694 -3.5196928 -3.5192846 -3.5178289 -3.5177355 -2.2572521 -2.2572129 -2.2569336 -2.2568762 -2.2565072 -2.2565001 -2.2563454 -2.2563107 -2.2546937 -2.2546650 -0.3598445 -0.3569928 0.0740452 0.0833912 0.1515002 0.1694005 0.2100322 0.2236402 0.2520504 0.2547196 0.2705651 0.2813170 0.3278646 0.3462897 0.3512663 0.3573120 0.4498436 0.4622526 0.7384725 0.7953281 0.8437846 0.8570203 0.9078497 0.9459083 0.9898737 1.0626840 1.4112751 1.4206733 1.4808030 1.5009779 1.6021667 1.6467405 1.6627095 1.6817946 1.7018057 1.7268723 1.7564728 1.7918446 1.8130782 1.8334300 1.8520651 1.8649189 1.9306947 1.9446084 1.9552877 1.9737359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2172.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1448.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.210 827.453 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.213 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.40000 0.44000 0.46667 696 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278993 -3.5274688 -3.5196924 -3.5192849 -3.5178262 -3.5177354 -2.2572460 -2.2572140 -2.2569212 -2.2568506 -2.2564761 -2.2564108 -2.2563849 -2.2563454 -2.2546637 -2.2546127 -0.3589766 -0.3577896 0.0761413 0.0868296 0.1476227 0.1638696 0.2098507 0.2249841 0.2516753 0.2549597 0.2696763 0.2802716 0.3275038 0.3462127 0.3507365 0.3564185 0.4514349 0.4649401 0.7626656 0.8220550 0.8259345 0.8761574 0.9002643 0.9337604 0.9742949 1.0152623 1.4146598 1.4202024 1.4862736 1.4947265 1.6292527 1.6519701 1.6747652 1.6854303 1.7103776 1.7536672 1.7700159 1.7833920 1.8091103 1.8389652 1.8442109 1.8648495 1.9415202 1.9476196 1.9608067 1.9713303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 516 128 allocate hpanel 0.5 MB dimensions 516 128 allocate spanelus 0.5 MB dimensions 516 128 allocate slen 0.5 MB dimensions 516 128 allocate x2 0.5 MB dimensions 516 128 allocate legendre 6.6 MB dimensions 516 13 128 allocate al,bl (row) 0.2 MB dimensions 516 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 516 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1526.534 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1526.534 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 508.845 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.697 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.48000 0.00000 697 MATRIX SIZE 516 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5278261 -3.5276821 -3.5194961 -3.5193598 -3.5178008 -3.5177678 -2.2572541 -2.2572432 -2.2568823 -2.2568799 -2.2567483 -2.2567310 -2.2561733 -2.2561634 -2.2547897 -2.2547728 -0.3586491 -0.3556267 0.0563981 0.0566937 0.1935002 0.1998341 0.2247592 0.2253940 0.2471782 0.2491488 0.2864834 0.2914347 0.3374817 0.3444711 0.3597806 0.3598317 0.4230247 0.4233311 0.6906286 0.6952076 0.7138684 0.7248041 1.1526055 1.1699419 1.2685655 1.2810125 1.3570528 1.3586604 1.3756673 1.3800500 1.4874789 1.4928187 1.5568852 1.6033287 1.6931837 1.7124206 1.7138303 1.7274035 1.7811868 1.7891022 1.8628865 1.8847918 1.9237505 1.9249029 1.9390834 1.9422509 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 516 128 allocate hpanel 0.5 MB dimensions 516 128 allocate spanelus 0.5 MB dimensions 516 128 allocate slen 0.5 MB dimensions 516 128 allocate x2 0.5 MB dimensions 516 128 allocate legendre 6.6 MB dimensions 516 13 128 allocate al,bl (row) 0.2 MB dimensions 516 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 516 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4579.603 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1526.534 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 495.092 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.348 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.48000 0.06667 698 MATRIX SIZE 516 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278265 -3.5276820 -3.5194954 -3.5193596 -3.5177995 -3.5177690 -2.2572642 -2.2572338 -2.2569499 -2.2568948 -2.2567674 -2.2567333 -2.2562030 -2.2561778 -2.2547615 -2.2547546 -0.3585991 -0.3556419 0.0570875 0.0574807 0.1925477 0.1994943 0.2226765 0.2238869 0.2479292 0.2496052 0.2857424 0.2908561 0.3373005 0.3443449 0.3588171 0.3594828 0.4250673 0.4254698 0.6902111 0.6933268 0.7208127 0.7334979 1.1290222 1.1507071 1.2566707 1.2757261 1.3553797 1.3668720 1.3871792 1.3973363 1.4988017 1.5064305 1.5591324 1.6043966 1.6942221 1.7062221 1.7116803 1.7229514 1.7886537 1.7973530 1.8620074 1.8862077 1.9212528 1.9251458 1.9374534 1.9420746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 510 128 allocate hpanel 0.5 MB dimensions 510 128 allocate spanelus 0.5 MB dimensions 510 128 allocate slen 0.5 MB dimensions 510 128 allocate x2 0.5 MB dimensions 510 128 allocate legendre 6.5 MB dimensions 510 13 128 allocate al,bl (row) 0.2 MB dimensions 510 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 510 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1473.900 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1473.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 505.337 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.577 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.48000 0.13333 699 MATRIX SIZE 510 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278257 -3.5276817 -3.5194952 -3.5193588 -3.5177981 -3.5177675 -2.2572416 -2.2572099 -2.2569421 -2.2568837 -2.2567184 -2.2566816 -2.2561749 -2.2561383 -2.2547122 -2.2546743 -0.3584514 -0.3556878 0.0591152 0.0597946 0.1894065 0.1976518 0.2182169 0.2205538 0.2494612 0.2505628 0.2838481 0.2891878 0.3367580 0.3439655 0.3569015 0.3580506 0.4303597 0.4311384 0.6909825 0.6949708 0.7381655 0.7536245 1.0823601 1.1067955 1.2172092 1.2401356 1.3906359 1.3998095 1.4065489 1.4115343 1.5245074 1.5388938 1.5685714 1.6102422 1.6932462 1.6973275 1.7041343 1.7179781 1.8062814 1.8144520 1.8602555 1.8902886 1.9123418 1.9276050 1.9360300 1.9410463 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2184.942 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1456.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 546.235 Mflops Seclr4(Backtransform (CPU)) : 0.020 200.000 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.40000 0.48000 0.20000 700 MATRIX SIZE 508 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278249 -3.5276813 -3.5194948 -3.5193583 -3.5177979 -3.5177667 -2.2572531 -2.2571867 -2.2569444 -2.2569288 -2.2566841 -2.2566770 -2.2561761 -2.2561685 -2.2546857 -2.2546604 -0.3582203 -0.3557700 0.0623407 0.0634812 0.1835468 0.1923321 0.2148047 0.2177450 0.2508676 0.2514311 0.2814088 0.2866712 0.3358553 0.3433511 0.3547443 0.3560515 0.4370838 0.4386175 0.6963546 0.7045143 0.7624414 0.7802705 1.0307164 1.0559604 1.1663729 1.1906285 1.4082192 1.4173794 1.4453238 1.4566891 1.5433380 1.5663796 1.5966971 1.6284049 1.6810827 1.6877581 1.7102240 1.7174683 1.8260463 1.8318487 1.8596451 1.8955836 1.9006642 1.9289201 1.9352783 1.9404537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1303.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 511.074 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.213 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.48000 0.26667 701 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278247 -3.5276814 -3.5194948 -3.5193583 -3.5177975 -3.5177663 -2.2572502 -2.2572205 -2.2569465 -2.2569303 -2.2566361 -2.2566296 -2.2562165 -2.2561978 -2.2546753 -2.2546650 -0.3579253 -0.3558934 0.0664878 0.0682325 0.1753789 0.1835106 0.2136183 0.2168318 0.2517805 0.2520822 0.2788671 0.2837536 0.3346948 0.3425250 0.3528904 0.3540302 0.4435828 0.4461157 0.7088407 0.7213578 0.7920902 0.8115867 0.9794066 1.0047156 1.1133115 1.1381628 1.4137198 1.4214387 1.5005820 1.5024241 1.5553071 1.5792415 1.6377943 1.6541306 1.6714325 1.6768756 1.7236732 1.7307956 1.8400640 1.8439606 1.8628209 1.8886156 1.9013475 1.9299594 1.9310073 1.9450723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 509 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2197.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1318.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 532.817 Mflops Seclr4(Backtransform (CPU)) : 0.010 401.576 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.48000 0.33333 702 MATRIX SIZE 509 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278244 -3.5276817 -3.5194950 -3.5193586 -3.5177982 -3.5177662 -2.2572535 -2.2572200 -2.2569393 -2.2569096 -2.2566069 -2.2565516 -2.2562978 -2.2562673 -2.2546834 -2.2546701 -0.3575904 -0.3560641 0.0710584 0.0734950 0.1665102 0.1736300 0.2135403 0.2174653 0.2520736 0.2526462 0.2765156 0.2809592 0.3335108 0.3415637 0.3515401 0.3524133 0.4488571 0.4523336 0.7285867 0.7449060 0.8258063 0.8456261 0.9313574 0.9560399 1.0609325 1.0859583 1.4179946 1.4239563 1.5249083 1.5460285 1.5696887 1.6044294 1.6580664 1.6639823 1.6754401 1.6823617 1.7439417 1.7610457 1.8435107 1.8489674 1.8639777 1.8793331 1.9057825 1.9243480 1.9363389 1.9527008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 509 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2197.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1465.247 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 475.215 Mflops Seclr4(Backtransform (CPU)) : 0.020 200.788 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.48000 0.40000 703 MATRIX SIZE 509 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278252 -3.5276805 -3.5194949 -3.5193582 -3.5177975 -3.5177664 -2.2572495 -2.2572306 -2.2569060 -2.2568924 -2.2565158 -2.2564970 -2.2563435 -2.2563281 -2.2546893 -2.2546718 -0.3572445 -0.3562812 0.0752237 0.0783264 0.1589092 0.1650965 0.2138429 0.2185836 0.2520859 0.2529774 0.2746488 0.2787889 0.3325675 0.3406919 0.3507096 0.3513700 0.4524493 0.4566305 0.7545163 0.7738554 0.8582411 0.8691615 0.8987811 0.9177505 1.0109268 1.0355793 1.4214042 1.4252733 1.5351490 1.5495510 1.6053291 1.6300306 1.6534647 1.6640261 1.6965863 1.7103664 1.7715235 1.7837668 1.8428437 1.8460247 1.8557412 1.8726705 1.9071742 1.9202187 1.9485297 1.9605256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1456.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1456.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 529.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.999 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.40000 0.48000 0.46667 704 MATRIX SIZE 508 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5278254 -3.5276805 -3.5194939 -3.5193574 -3.5177971 -3.5177661 -2.2572597 -2.2572021 -2.2569060 -2.2568791 -2.2564641 -2.2564306 -2.2563865 -2.2563461 -2.2546762 -2.2546620 -0.3569270 -0.3565281 0.0778146 0.0813596 0.1544488 0.1600416 0.2141111 0.2193667 0.2520288 0.2531122 0.2735872 0.2776167 0.3320461 0.3401777 0.3503317 0.3508804 0.4542562 0.4587810 0.7821330 0.8037695 0.8397202 0.8592795 0.9130595 0.9324783 0.9690446 0.9891640 1.4237626 1.4254285 1.5409024 1.5458684 1.6234641 1.6410593 1.6500931 1.6648075 1.7279624 1.7443283 1.7748033 1.7806293 1.8400248 1.8482698 1.8506932 1.8671836 1.9062445 1.9191424 1.9605554 1.9644332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 520 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 520 128 allocate hpanel 0.5 MB dimensions 520 128 allocate spanelus 0.5 MB dimensions 520 128 allocate slen 0.5 MB dimensions 520 128 allocate x2 0.5 MB dimensions 520 128 allocate legendre 6.6 MB dimensions 520 13 128 allocate al,bl (row) 0.2 MB dimensions 520 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 520 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2343.467 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1562.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 520.770 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.120 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.44000 0.00000 705 MATRIX SIZE 520 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5279562 -3.5276956 -3.5194843 -3.5192378 -3.5178147 -3.5177586 -2.2571988 -2.2571921 -2.2569824 -2.2568848 -2.2568683 -2.2567499 -2.2562052 -2.2561871 -2.2548589 -2.2548468 -0.3583544 -0.3528379 0.0545005 0.0550240 0.1926510 0.2043860 0.2246292 0.2258244 0.2435448 0.2475579 0.2876687 0.2987407 0.3317478 0.3474542 0.3573807 0.3578822 0.4221766 0.4228246 0.6838626 0.6935610 0.7020954 0.7234586 1.1522267 1.1868375 1.2676038 1.2930448 1.3476441 1.3652566 1.3693954 1.3983152 1.4895910 1.5140837 1.5201564 1.6181411 1.6999542 1.7183911 1.7254501 1.7425039 1.8135412 1.8145039 1.8337912 1.8716376 1.9159466 1.9194129 1.9292051 1.9296914 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 514 128 allocate hpanel 0.5 MB dimensions 514 128 allocate spanelus 0.5 MB dimensions 514 128 allocate slen 0.5 MB dimensions 514 128 allocate x2 0.5 MB dimensions 514 128 allocate legendre 6.5 MB dimensions 514 13 128 allocate al,bl (row) 0.2 MB dimensions 514 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 514 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1357.967 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 452.656 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.504 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.44000 0.06667 706 MATRIX SIZE 514 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279556 -3.5276959 -3.5194841 -3.5192385 -3.5178123 -3.5177557 -2.2572573 -2.2571847 -2.2569735 -2.2568786 -2.2568159 -2.2567282 -2.2561701 -2.2561465 -2.2547528 -2.2547346 -0.3582804 -0.3528838 0.0552113 0.0559155 0.1916030 0.2049246 0.2213463 0.2241849 0.2447818 0.2480536 0.2867303 0.2982259 0.3313947 0.3474572 0.3567194 0.3570054 0.4241158 0.4249393 0.6858496 0.6932299 0.7058965 0.7319176 1.1275707 1.1744641 1.2392853 1.2817980 1.3553598 1.3794202 1.3894899 1.4222948 1.4910308 1.5207639 1.5246589 1.6205347 1.6999911 1.7155778 1.7260384 1.7395728 1.8150683 1.8175748 1.8364179 1.8681080 1.9131892 1.9179169 1.9310922 1.9359955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 512 128 allocate hpanel 0.5 MB dimensions 512 128 allocate spanelus 0.5 MB dimensions 512 128 allocate slen 0.5 MB dimensions 512 128 allocate x2 0.5 MB dimensions 512 128 allocate legendre 6.5 MB dimensions 512 13 128 allocate al,bl (row) 0.2 MB dimensions 512 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 512 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1342.177 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 458.864 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.323 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.44000 0.13333 707 MATRIX SIZE 512 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279562 -3.5276958 -3.5194852 -3.5192383 -3.5178110 -3.5177543 -2.2572843 -2.2572401 -2.2569145 -2.2568907 -2.2567058 -2.2566895 -2.2561773 -2.2561662 -2.2546822 -2.2546699 -0.3580635 -0.3530221 0.0572994 0.0585369 0.1882329 0.2063021 0.2132354 0.2205809 0.2470122 0.2490224 0.2844097 0.2964651 0.3304336 0.3474701 0.3548703 0.3549926 0.4290015 0.4305642 0.6878380 0.7014445 0.7172261 0.7518215 1.0801739 1.1368703 1.1870745 1.2416305 1.3918749 1.4139575 1.4254226 1.4555437 1.4946384 1.5385620 1.5423531 1.6295303 1.7000336 1.7107928 1.7263698 1.7317031 1.8172016 1.8249937 1.8428855 1.8610762 1.9080157 1.9182922 1.9343230 1.9463584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 509 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2197.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1318.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 606.309 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.44000 0.44000 0.20000 708 MATRIX SIZE 509 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279556 -3.5276950 -3.5194851 -3.5192380 -3.5178102 -3.5177537 -2.2572758 -2.2572284 -2.2569589 -2.2569071 -2.2566920 -2.2566553 -2.2561800 -2.2561731 -2.2546859 -2.2546719 -0.3577202 -0.3532513 0.0606260 0.0627263 0.1821245 0.2024324 0.2079919 0.2175734 0.2489449 0.2498406 0.2815367 0.2933976 0.3290994 0.3474706 0.3522882 0.3528875 0.4350412 0.4380408 0.6935248 0.7186151 0.7358407 0.7783810 1.0281538 1.0891116 1.1307925 1.1902811 1.4396644 1.4467951 1.4479980 1.4905931 1.4985800 1.5599846 1.5797405 1.6485792 1.6999068 1.7076262 1.7220407 1.7291374 1.8163529 1.8336538 1.8485698 1.8547548 1.9056891 1.9230165 1.9373553 1.9557587 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1303.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 511.074 Mflops Seclr4(Backtransform (CPU)) : 0.010 398.426 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.44000 0.26667 709 MATRIX SIZE 507 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279549 -3.5276949 -3.5194847 -3.5192378 -3.5178101 -3.5177535 -2.2572498 -2.2571862 -2.2569402 -2.2568862 -2.2566377 -2.2566085 -2.2562199 -2.2562071 -2.2546865 -2.2546558 -0.3572723 -0.3535678 0.0649145 0.0681604 0.1736884 0.1904072 0.2093326 0.2167978 0.2502984 0.2503407 0.2786049 0.2895011 0.3277063 0.3474683 0.3494778 0.3512472 0.4408012 0.4455915 0.7061644 0.7420052 0.7612919 0.8097226 0.9764904 1.0395529 1.0745930 1.1369510 1.4544227 1.4586424 1.5017361 1.5062264 1.5162730 1.5869506 1.6310214 1.6710601 1.6995007 1.7076023 1.7128804 1.7429496 1.8124291 1.8402171 1.8472170 1.8499172 1.9101558 1.9309632 1.9396060 1.9620809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 506 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1439.491 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1439.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 508.056 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.44000 0.33333 710 MATRIX SIZE 506 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279546 -3.5276945 -3.5194844 -3.5192362 -3.5178104 -3.5177538 -2.2572014 -2.2571666 -2.2569350 -2.2568902 -2.2566136 -2.2565471 -2.2562852 -2.2562338 -2.2546854 -2.2546531 -0.3567487 -0.3539659 0.0696627 0.0742346 0.1645191 0.1786086 0.2100844 0.2179933 0.2504239 0.2512779 0.2758837 0.2855962 0.3265358 0.3469178 0.3474771 0.3501282 0.4454307 0.4518866 0.7260303 0.7703393 0.7929557 0.8440384 0.9277750 0.9916802 1.0199094 1.0842390 1.4638407 1.4643783 1.5041449 1.5229672 1.5647008 1.6208039 1.6838627 1.6850953 1.6997960 1.7067300 1.7156150 1.7708073 1.8080767 1.8342685 1.8427161 1.8457401 1.9197577 1.9401851 1.9406552 1.9647661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1448.043 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1303.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 511.074 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.44000 0.40000 711 MATRIX SIZE 507 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279555 -3.5276947 -3.5194831 -3.5192363 -3.5178097 -3.5177538 -2.2572554 -2.2571783 -2.2569205 -2.2568679 -2.2565209 -2.2564661 -2.2563301 -2.2562842 -2.2546916 -2.2546789 -0.3561859 -0.3544305 0.0740132 0.0798970 0.1566172 0.1687619 0.2105631 0.2197546 0.2503277 0.2518355 0.2736624 0.2825189 0.3256942 0.3449955 0.3474775 0.3494981 0.4486040 0.4562347 0.7520927 0.8018911 0.8301046 0.8674960 0.8945163 0.9499707 0.9675219 1.0334323 1.4665063 1.4720122 1.5057994 1.5210868 1.6131530 1.6473392 1.6943074 1.6943425 1.7008552 1.7392766 1.7395229 1.7941715 1.8055542 1.8182097 1.8354028 1.8420975 1.9290910 1.9392750 1.9474164 1.9648702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2172.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1303.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 496.472 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.44000 0.46667 712 MATRIX SIZE 507 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279555 -3.5276939 -3.5194833 -3.5192367 -3.5178096 -3.5177534 -2.2571981 -2.2571828 -2.2569086 -2.2568700 -2.2564771 -2.2564124 -2.2563893 -2.2563549 -2.2546738 -2.2546672 -0.3556427 -0.3549201 0.0767360 0.0835060 0.1519492 0.1629477 0.2108464 0.2209449 0.2501976 0.2520992 0.2723547 0.2808605 0.3252839 0.3439735 0.3474592 0.3491958 0.4501967 0.4584256 0.7798619 0.8297469 0.8407143 0.8720128 0.8959035 0.9180483 0.9448016 0.9860380 1.4677326 1.4767006 1.5066572 1.5181148 1.6372081 1.6599464 1.6926872 1.6997121 1.7136547 1.7689813 1.7716668 1.7779229 1.8062533 1.8143792 1.8293383 1.8398370 1.9351386 1.9379086 1.9487806 1.9653044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 526 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 526 128 allocate hpanel 0.5 MB dimensions 526 128 allocate spanelus 0.5 MB dimensions 526 128 allocate slen 0.5 MB dimensions 526 128 allocate x2 0.5 MB dimensions 526 128 allocate legendre 6.7 MB dimensions 526 13 128 allocate al,bl (row) 0.2 MB dimensions 526 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 526 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4851.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1455.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 524.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 428.848 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.48000 0.00000 713 MATRIX SIZE 526 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279428 -3.5278542 -3.5193390 -3.5192561 -3.5177964 -3.5177780 -2.2573000 -2.2572240 -2.2569928 -2.2569141 -2.2568890 -2.2567864 -2.2562512 -2.2562266 -2.2548628 -2.2548604 -0.3548452 -0.3529785 0.0523541 0.0525136 0.1984411 0.2025041 0.2250941 0.2255003 0.2423629 0.2438765 0.2957133 0.3004816 0.3358832 0.3442370 0.3513071 0.3534200 0.4220777 0.4223213 0.6819783 0.6854094 0.7036460 0.7110275 1.1722337 1.1859150 1.2694743 1.2799318 1.3561111 1.3664474 1.3754956 1.3882756 1.5122916 1.5183184 1.5695610 1.6152660 1.6774807 1.7041887 1.7206814 1.7251969 1.8267704 1.8273305 1.8681450 1.8873023 1.9082572 1.9113054 1.9348372 1.9391723 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 520 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 520 128 allocate hpanel 0.5 MB dimensions 520 128 allocate spanelus 0.5 MB dimensions 520 128 allocate slen 0.5 MB dimensions 520 128 allocate x2 0.5 MB dimensions 520 128 allocate legendre 6.6 MB dimensions 520 13 128 allocate al,bl (row) 0.2 MB dimensions 520 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 520 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4686.933 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1562.311 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 506.695 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.120 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.48000 0.06667 714 MATRIX SIZE 520 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5279414 -3.5278538 -3.5193380 -3.5192563 -3.5177943 -3.5177749 -2.2573020 -2.2572052 -2.2569789 -2.2569633 -2.2568053 -2.2567802 -2.2562256 -2.2561763 -2.2548017 -2.2547538 -0.3548126 -0.3529875 0.0531612 0.0533832 0.1979354 0.2026459 0.2219796 0.2231360 0.2436159 0.2447903 0.2946902 0.2996306 0.3354256 0.3438930 0.3508547 0.3528929 0.4240104 0.4243067 0.6837796 0.6865778 0.7084291 0.7176391 1.1491924 1.1674806 1.2455762 1.2625630 1.3667501 1.3780997 1.4022405 1.4158435 1.5155961 1.5232619 1.5710440 1.6159288 1.6780059 1.7036344 1.7193963 1.7239621 1.8277582 1.8299651 1.8666807 1.8863701 1.9080014 1.9125540 1.9325644 1.9393106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 512 128 allocate hpanel 0.5 MB dimensions 512 128 allocate spanelus 0.5 MB dimensions 512 128 allocate slen 0.5 MB dimensions 512 128 allocate x2 0.5 MB dimensions 512 128 allocate legendre 6.5 MB dimensions 512 13 128 allocate al,bl (row) 0.2 MB dimensions 512 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 512 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2236.962 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1491.308 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 436.480 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.48000 0.13333 715 MATRIX SIZE 512 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5279396 -3.5278537 -3.5193379 -3.5192556 -3.5177922 -3.5177728 -2.2572514 -2.2572044 -2.2569623 -2.2569387 -2.2567389 -2.2567251 -2.2561716 -2.2561357 -2.2546819 -2.2546624 -0.3547200 -0.3530147 0.0555350 0.0559405 0.1957781 0.2023614 0.2151021 0.2181088 0.2458063 0.2464901 0.2920003 0.2971548 0.3341345 0.3427416 0.3498853 0.3516956 0.4289506 0.4295028 0.6885241 0.6940345 0.7220070 0.7345708 1.1028885 1.1245936 1.1965312 1.2175864 1.4083254 1.4197953 1.4402374 1.4517104 1.5270309 1.5398489 1.5771200 1.6190829 1.6794056 1.7017619 1.7165116 1.7216872 1.8307097 1.8351791 1.8625873 1.8857444 1.9032681 1.9156390 1.9295687 1.9398548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 509 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2197.870 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1318.722 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 488.416 Mflops Seclr4(Backtransform (CPU)) : 0.020 200.788 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.48000 0.20000 716 MATRIX SIZE 509 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5279397 -3.5278525 -3.5193380 -3.5192547 -3.5177914 -3.5177726 -2.2572543 -2.2572130 -2.2569602 -2.2569414 -2.2566985 -2.2566866 -2.2561792 -2.2561730 -2.2546833 -2.2546625 -0.3545752 -0.3530637 0.0593208 0.0600197 0.1902674 0.1977509 0.2103444 0.2142248 0.2476402 0.2479400 0.2883948 0.2934166 0.3323047 0.3407471 0.3490362 0.3504812 0.4351563 0.4362087 0.6988216 0.7086055 0.7430184 0.7586250 1.0510947 1.0742105 1.1418236 1.1644947 1.4584606 1.4615256 1.4694289 1.4824912 1.5441416 1.5647480 1.5952001 1.6299292 1.6813773 1.6981639 1.7150619 1.7217195 1.8333712 1.8395661 1.8575949 1.8850314 1.8943452 1.9173154 1.9294893 1.9422480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2184.942 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1456.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 499.415 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.48000 0.26667 717 MATRIX SIZE 508 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5279394 -3.5278531 -3.5193375 -3.5192548 -3.5177916 -3.5177724 -2.2572495 -2.2572220 -2.2569449 -2.2569205 -2.2566552 -2.2566160 -2.2562323 -2.2562135 -2.2546797 -2.2546727 -0.3543904 -0.3531383 0.0642117 0.0653010 0.1812261 0.1874149 0.2102743 0.2133034 0.2488876 0.2489621 0.2844870 0.2890424 0.3303613 0.3383543 0.3485206 0.3495849 0.4411575 0.4428006 0.7159891 0.7296914 0.7703260 0.7882198 0.9991345 1.0228861 1.0867570 1.1102813 1.4738767 1.4802036 1.5194572 1.5232576 1.5569212 1.5829536 1.6333031 1.6524043 1.6836747 1.6936714 1.7193758 1.7299758 1.8333365 1.8403172 1.8529464 1.8765354 1.8933990 1.9150783 1.9333712 1.9454918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 503 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1414.039 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1272.635 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 530.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 196.082 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.48000 0.33333 718 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5279387 -3.5278515 -3.5193367 -3.5192539 -3.5177908 -3.5177720 -2.2572025 -2.2571683 -2.2569029 -2.2568822 -2.2565537 -2.2565439 -2.2562481 -2.2562391 -2.2546667 -2.2546600 -0.3541819 -0.3532409 0.0696497 0.0711906 0.1710313 0.1761110 0.2113413 0.2142724 0.2494820 0.2497761 0.2807933 0.2847749 0.3287165 0.3361546 0.3482481 0.3490163 0.4460370 0.4482258 0.7397802 0.7565838 0.8029385 0.8221238 0.9493260 0.9732780 1.0331408 1.0571334 1.4817711 1.4864401 1.5439893 1.5623064 1.5744818 1.6053570 1.6713970 1.6723966 1.6899810 1.6946623 1.7342997 1.7523810 1.8294414 1.8355042 1.8474700 1.8665458 1.8966457 1.9117646 1.9392776 1.9484996 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 507 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2172.064 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1448.043 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 496.472 Mflops Seclr4(Backtransform (CPU)) : 0.010 398.426 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.44000 0.48000 0.40000 719 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5279392 -3.5278517 -3.5193374 -3.5192541 -3.5177911 -3.5177725 -2.2571822 -2.2571777 -2.2569040 -2.2568981 -2.2565209 -2.2565121 -2.2563370 -2.2563186 -2.2546761 -2.2546725 -0.3539670 -0.3533744 0.0746630 0.0766468 0.1621983 0.1665179 0.2124137 0.2156994 0.2497538 0.2502551 0.2778186 0.2813753 0.3275598 0.3345223 0.3480963 0.3486590 0.4493735 0.4519461 0.7689828 0.7878882 0.8394627 0.8572576 0.9048477 0.9281580 0.9821736 1.0062368 1.4865268 1.4898787 1.5515109 1.5630230 1.6119045 1.6289697 1.6764791 1.6794617 1.7093717 1.7241913 1.7616268 1.7802372 1.8190445 1.8251909 1.8411482 1.8597529 1.8988566 1.9090251 1.9442749 1.9501214 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 508 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1456.628 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 514.104 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.44000 0.48000 0.46667 720 MATRIX SIZE 508 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5279398 -3.5278524 -3.5193362 -3.5192543 -3.5177913 -3.5177719 -2.2571864 -2.2571769 -2.2569074 -2.2568792 -2.2564801 -2.2564355 -2.2563858 -2.2563657 -2.2546732 -2.2546703 -0.3537698 -0.3535270 0.0778234 0.0801135 0.1569601 0.1608521 0.2130805 0.2166535 0.2498465 0.2504735 0.2761307 0.2794940 0.3269708 0.3336713 0.3480208 0.3485362 0.4510631 0.4538150 0.7991864 0.8186452 0.8565766 0.8714575 0.8915373 0.9103758 0.9381603 0.9595142 1.4889000 1.4915498 1.5551148 1.5607264 1.6297726 1.6402428 1.6754126 1.6799261 1.7373861 1.7576178 1.7807047 1.7855697 1.8114733 1.8155025 1.8377877 1.8563671 1.8991675 1.9077081 1.9462181 1.9511286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1691.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1522.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 580.089 Mflops Seclr4(Backtransform (CPU)) : 0.020 220.996 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.48000 0.48000 0.00000 721 MATRIX SIZE 534 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5279882 -3.5279565 -3.5192473 -3.5192189 -3.5177908 -3.5177849 -2.2573744 -2.2572556 -2.2570473 -2.2570033 -2.2569351 -2.2569155 -2.2563172 -2.2562483 -2.2548863 -2.2548712 -0.3525271 -0.3518963 0.0501639 0.0502105 0.2019232 0.2033522 0.2252839 0.2254161 0.2400519 0.2406385 0.3038231 0.3062707 0.3351538 0.3396400 0.3478233 0.3493395 0.4217322 0.4218406 0.6785847 0.6799146 0.6996941 0.7023620 1.1887266 1.1946032 1.2660499 1.2708197 1.3607629 1.3676916 1.3750746 1.3824490 1.5430100 1.5478080 1.5945657 1.6323182 1.6452432 1.6728335 1.7128582 1.7151819 1.8554033 1.8561317 1.8825544 1.8947988 1.9023808 1.9033714 1.9445541 1.9459510 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 527 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 527 128 allocate hpanel 0.5 MB dimensions 527 128 allocate spanelus 0.5 MB dimensions 527 128 allocate slen 0.5 MB dimensions 527 128 allocate x2 0.5 MB dimensions 527 128 allocate legendre 6.7 MB dimensions 527 13 128 allocate al,bl (row) 0.2 MB dimensions 527 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 527 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1626.258 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.180 813.129 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 527.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 430.480 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.48000 0.06667 722 MATRIX SIZE 527 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279850 -3.5279567 -3.5192455 -3.5192189 -3.5177885 -3.5177822 -2.2573174 -2.2572670 -2.2570093 -2.2569671 -2.2568779 -2.2568291 -2.2562528 -2.2562447 -2.2547795 -2.2547665 -0.3525123 -0.3518943 0.0510356 0.0511065 0.2019774 0.2037212 0.2215523 0.2220940 0.2416204 0.2420366 0.3026643 0.3051888 0.3343568 0.3387663 0.3478350 0.3491757 0.4236210 0.4237282 0.6818082 0.6831840 0.7034351 0.7070363 1.1675126 1.1760351 1.2376420 1.2457548 1.3787976 1.3863430 1.4029095 1.4112665 1.5442735 1.5496671 1.5953243 1.6323343 1.6456294 1.6723721 1.7136094 1.7157854 1.8564387 1.8568263 1.8790716 1.8931675 1.8989983 1.9044841 1.9413828 1.9445986 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 513 128 allocate hpanel 0.5 MB dimensions 513 128 allocate spanelus 0.5 MB dimensions 513 128 allocate slen 0.5 MB dimensions 513 128 allocate x2 0.5 MB dimensions 513 128 allocate legendre 6.5 MB dimensions 513 13 128 allocate al,bl (row) 0.2 MB dimensions 513 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 513 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1500.063 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1500.063 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 409.108 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.971 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.48000 0.48000 0.13333 723 MATRIX SIZE 513 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279823 -3.5279552 -3.5192450 -3.5192173 -3.5177860 -3.5177788 -2.2572626 -2.2572394 -2.2569565 -2.2569296 -2.2567420 -2.2567120 -2.2561858 -2.2561440 -2.2546808 -2.2546708 -0.3524676 -0.3518915 0.0536007 0.0537347 0.2015477 0.2047858 0.2128506 0.2149088 0.2441422 0.2443653 0.2995065 0.3021039 0.3323523 0.3364839 0.3478555 0.3488281 0.4284119 0.4286049 0.6906195 0.6940634 0.7146012 0.7204125 1.1228831 1.1338849 1.1849169 1.1957233 1.4236632 1.4301959 1.4521041 1.4587723 1.5487418 1.5559205 1.5984005 1.6330633 1.6468051 1.6711066 1.7159204 1.7177015 1.8575089 1.8587888 1.8711957 1.8888485 1.8916337 1.9054608 1.9346986 1.9401456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1430.974 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1287.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 505.050 Mflops Seclr4(Backtransform (CPU)) : 0.010 395.289 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.48000 0.48000 0.20000 724 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279815 -3.5279536 -3.5192436 -3.5192159 -3.5177852 -3.5177787 -2.2571976 -2.2571318 -2.2569383 -2.2569104 -2.2566848 -2.2566525 -2.2561742 -2.2561581 -2.2546598 -2.2546474 -0.3524014 -0.3518907 0.0576946 0.0579303 0.1969694 0.2015693 0.2063974 0.2097988 0.2461420 0.2462286 0.2950320 0.2974800 0.3299107 0.3336828 0.3478632 0.3485076 0.4344567 0.4348123 0.7055811 0.7119158 0.7329889 0.7412614 1.0718545 1.0843513 1.1281383 1.1405041 1.4773258 1.4789721 1.4952487 1.5014575 1.5581428 1.5688001 1.6079002 1.6382221 1.6485231 1.6697206 1.7200738 1.7218969 1.8561293 1.8600044 1.8615575 1.8833473 1.8859469 1.9042220 1.9267266 1.9336247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1807.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.48000 0.48000 0.26667 725 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279816 -3.5279523 -3.5192435 -3.5192157 -3.5177848 -3.5177785 -2.2571471 -2.2571456 -2.2568875 -2.2568862 -2.2566066 -2.2566050 -2.2562001 -2.2561997 -2.2546555 -2.2546549 -0.3523193 -0.3518958 0.0629941 0.0633611 0.1865895 0.1891536 0.2083290 0.2098118 0.2474906 0.2475060 0.2899869 0.2921094 0.3276784 0.3310272 0.3478641 0.3482878 0.4403016 0.4408744 0.7268656 0.7357408 0.7582054 0.7684755 1.0201384 1.0337385 1.0715829 1.0851124 1.5137571 1.5192007 1.5304592 1.5397026 1.5687740 1.5845851 1.6331660 1.6506966 1.6570641 1.6710895 1.7268089 1.7304997 1.8492042 1.8509237 1.8585702 1.8783983 1.8849250 1.9020333 1.9203737 1.9264771 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 3.8 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 502 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2108.433 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 1807.229 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 496.102 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.48000 0.48000 0.33333 726 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279818 -3.5279525 -3.5192434 -3.5192157 -3.5177845 -3.5177782 -2.2571578 -2.2571565 -2.2568909 -2.2568897 -2.2565563 -2.2565550 -2.2562454 -2.2562453 -2.2546600 -2.2546595 -0.3522300 -0.3519120 0.0688980 0.0694205 0.1751619 0.1770662 0.2102783 0.2114314 0.2482865 0.2483850 0.2851203 0.2868920 0.3259621 0.3289273 0.3478651 0.3481542 0.4450701 0.4458155 0.7538935 0.7644763 0.7896678 0.8010666 0.9700614 0.9846384 1.0166572 1.0312328 1.5283078 1.5293875 1.5689283 1.5732469 1.5801814 1.5986102 1.6520652 1.6554649 1.6909568 1.6937631 1.7385194 1.7461311 1.8372777 1.8405057 1.8548618 1.8739807 1.8860221 1.9005278 1.9168056 1.9202842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 505 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2146.460 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1287.876 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 505.050 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.48000 0.48000 0.40000 727 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279829 -3.5279531 -3.5192431 -3.5192154 -3.5177845 -3.5177785 -2.2571640 -2.2571629 -2.2568906 -2.2568898 -2.2565213 -2.2565084 -2.2562998 -2.2562954 -2.2546796 -2.2546699 -0.3521432 -0.3519427 0.0743667 0.0750426 0.1654736 0.1670468 0.2119250 0.2131304 0.2487393 0.2489032 0.2812147 0.2827298 0.3248402 0.3275219 0.3478677 0.3480807 0.4483529 0.4492172 0.7853160 0.7964564 0.8266714 0.8377631 0.9235560 0.9392653 0.9641225 0.9798935 1.5343533 1.5356096 1.5740799 1.5779443 1.6130702 1.6195182 1.6543547 1.6575685 1.7259899 1.7367397 1.7569473 1.7696103 1.8233963 1.8280138 1.8515149 1.8698859 1.8871408 1.8999391 1.9148130 1.9162201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 3.9 MB allocate spanel 0.5 MB dimensions 510 128 allocate hpanel 0.5 MB dimensions 510 128 allocate spanelus 0.5 MB dimensions 510 128 allocate slen 0.5 MB dimensions 510 128 allocate x2 0.5 MB dimensions 510 128 allocate legendre 6.5 MB dimensions 510 13 128 allocate al,bl (row) 0.2 MB dimensions 510 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 510 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2210.850 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1473.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 505.337 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.48000 0.48000 0.46667 728 MATRIX SIZE 510 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5279830 -3.5279537 -3.5192441 -3.5192161 -3.5177849 -3.5177788 -2.2571755 -2.2571737 -2.2569147 -2.2569106 -2.2564904 -2.2564841 -2.2564032 -2.2563961 -2.2546716 -2.2546712 -0.3520683 -0.3519870 0.0778300 0.0786099 0.1597583 0.1611634 0.2128972 0.2141832 0.2489399 0.2491453 0.2790130 0.2804118 0.3242915 0.3268251 0.3478471 0.3480196 0.4500052 0.4509290 0.8162323 0.8259106 0.8684814 0.8710110 0.8885051 0.9061568 0.9146020 0.9329245 1.5366416 1.5391687 1.5739272 1.5781370 1.6291290 1.6325239 1.6559385 1.6570909 1.7523326 1.7677057 1.7771529 1.7894835 1.8103812 1.8137691 1.8503245 1.8668942 1.8883814 1.8987889 1.9124401 1.9148079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 728 ===> TOTAL CPU TIME: 1.1 (INIT = 0.1 + K-POINTS = 1.1) > SUM OF WALL CLOCK TIMES: 0.2 (INIT = 0.1 + K-POINTS = 0.2) Maximum WALL clock time: 112.291083097458 Maximum CPU time: 796.140000000000