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)= -3.4300 E(BOTTOM)= -3.455 E(TOP)= -3.405 LOCAL ORBITAL :E2_0001: E( 2)= 0.3650 E(BOTTOM)= 0.150 E(TOP)= 0.580 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.428694E+00 0.147259E+00 0.134331E+00 0.327088E+00 0.290846E-01 3 3 3 1 0.524299E+00 0.690303E-01 -0.986836E-01 -0.318173E+00 0.174656E-01 2 2 2 2 0.147205E+00 -0.120657E+00 -0.673317E+00 -0.535208E+00 0.109370E+01 0 0 0 3 0.702120E+00 0.676475E+00 -0.606709E-01 -0.286337E+00 0.522591E-02 0 0 0 4 0.804330E+00 0.114931E+01 -0.414875E-01 -0.258201E+00 0.194983E-02 0 0 0 5 0.887464E+00 0.165405E+01 -0.316288E-01 -0.239231E+00 0.969289E-03 0 0 0 6 0.960895E+00 0.219681E+01 -0.253787E-01 -0.224521E+00 0.549702E-03 0 0 0 7 0.102790E+01 0.277742E+01 -0.210310E-01 -0.212466E+00 0.338499E-03 0 0 0 8 0.109015E+01 0.339454E+01 -0.178328E-01 -0.202276E+00 0.220998E-03 0 0 0 9 0.114862E+01 0.404664E+01 -0.153874E-01 -0.193481E+00 0.150857E-03 0 0 0 10 0.120400E+01 0.473222E+01 -0.134627E-01 -0.185772E+00 0.106693E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.300502E-01 0.625459E-01 0.583660E-01 -0.420298E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87834 2.80306 0.00000 LO COEFFICIENT: l,A,B,C 1 0.81841 4.34814 0.00000 LO COEFFICIENT: l,A,B,C 1 0.05703 0.00000 0.99505 LO COEFFICIENT: l,A,B,C 2 0.97484 0.21313 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)= -2.3100 E(BOTTOM)= -2.420 E(TOP)= -2.200 APW+lo :E2_0002: E( 2)= 0.3000 LOCAL ORBITAL :E0_0002: E( 0)= -0.8400 E(BOTTOM)= -1.300 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 0.452264E+00 -0.169268E+00 -0.148511E+00 -0.366054E+00 0.270204E-01 4 4 4 1 -0.470133E+00 0.237859E+00 0.128814E+00 0.340465E+00 0.198293E-01 3 3 3 2 -0.864413E-01 0.121037E+00 0.800881E+00 0.108514E+01 0.897978E+00 1 1 1 3 0.687604E+00 0.517117E+00 -0.103008E+00 -0.354806E+00 0.178251E-01 0 0 0 4 0.876777E+00 0.123114E+01 -0.459051E-01 -0.281950E+00 0.202640E-02 0 0 0 5 0.986626E+00 0.189658E+01 -0.328393E-01 -0.256397E+00 0.848473E-03 0 0 0 6 0.107771E+01 0.259438E+01 -0.256299E-01 -0.238629E+00 0.446982E-03 0 0 0 7 0.115849E+01 0.333261E+01 -0.209159E-01 -0.224754E+00 0.264269E-03 0 0 0 8 0.123235E+01 0.411251E+01 -0.175666E-01 -0.213336E+00 0.168215E-03 0 0 0 9 0.130105E+01 0.493350E+01 -0.150611E-01 -0.203647E+00 0.112891E-03 0 0 0 10 0.136569E+01 0.579449E+01 -0.131180E-01 -0.195251E+00 0.788895E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.258307E+00 -0.566228E+00 0.976865E+00 0.351241E-01 0 4 0 2 0.647225E+00 0.362775E+00 0.220236E+00 0.911788E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.89422 2.72319 0.00000 LO COEFFICIENT: l,A,B,C 0 1.24530 0.00000 -2.18038 LO COEFFICIENT: l,A,B,C 1 0.88941 3.24610 0.00000 LO COEFFICIENT: l,A,B,C 2 0.99481 0.10737 0.00000 LO COEFFICIENT: l,A,B,C 2 0.96374 0.00000 0.12871 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 = 0.0 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= -0.00117 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= -0.03773 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= -0.03773 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= 0.04020 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.04020 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.04020 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.04020 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.04020 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.04020 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.04020 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.04020 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.00702 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.00702 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00785 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00785 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= 0.00785 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= 0.00785 K= -1 -1 -1 IND= 8 1. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00301 2. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00301 3. WAVE= 1 -1 -1 TAUP= -1.00000 WARPING= 0.00301 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00301 5. WAVE= 1 -1 1 TAUP= -1.00000 WARPING= 0.00301 6. WAVE= -1 1 1 TAUP= -1.00000 WARPING= 0.00301 7. WAVE= -1 1 -1 TAUP= -1.00000 WARPING= 0.00301 8. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00301 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= -0.00765 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= -0.00765 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= -0.00765 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= -0.00765 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= 0.00765 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= 0.00765 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= 0.00765 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= 0.00765 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) : 0.0 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) : 0.0 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)) : 0.020 5918.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2630.462 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 491 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4340763 -3.4340763 -3.4274654 -3.4266280 -3.4266280 -3.4257903 -2.2896741 -2.2896497 -2.2886201 -2.2885361 -2.2870665 -2.2870665 -2.2868178 -2.2868178 -2.2855729 -2.2855306 -0.4982534 -0.3980098 0.0135763 0.2036161 0.2352416 0.2352416 0.2849753 0.2944276 0.2944276 0.3482526 0.3877252 0.4480470 0.4480470 0.4541040 0.4602794 0.5051982 0.6078080 0.6078080 0.6944873 0.8086843 0.8127107 0.8698264 0.8733638 0.8733638 1.1397040 1.1514339 1.1586355 1.3477982 1.3477982 1.3537275 1.3918336 1.4209354 1.4209354 1.4595267 1.5444377 1.5444377 1.6312774 1.6918831 1.6993929 1.6993929 1.7185770 1.7316773 1.7643684 1.8707775 1.9315418 1.9315418 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 483 allocate HS 1.8 MB allocate Z 3.7 MB allocate spanel 0.5 MB dimensions 483 128 allocate hpanel 0.5 MB dimensions 483 128 allocate spanelus 0.5 MB dimensions 483 128 allocate slen 0.5 MB dimensions 483 128 allocate x2 0.5 MB dimensions 483 128 allocate legendre 6.1 MB dimensions 483 13 128 allocate al,bl (row) 0.2 MB dimensions 483 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 483 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5633.929 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2503.969 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.09091 2 MATRIX SIZE 483 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4340760 -3.4340760 -3.4274632 -3.4266262 -3.4266262 -3.4257898 -2.2896646 -2.2896216 -2.2886033 -2.2885119 -2.2870277 -2.2870277 -2.2867629 -2.2867629 -2.2855658 -2.2855231 -0.4967076 -0.4008373 0.0183335 0.2008675 0.2334510 0.2334510 0.2850051 0.2973500 0.2973500 0.3490460 0.3879780 0.4480116 0.4487563 0.4487563 0.4602893 0.5051998 0.6021083 0.6021083 0.7042463 0.8049776 0.8124311 0.8714238 0.8813626 0.8813626 1.0822813 1.1657382 1.2157146 1.3399194 1.3451228 1.3451228 1.3898269 1.4021327 1.4021327 1.4623339 1.5719074 1.5719074 1.6291471 1.6740758 1.6799820 1.6799820 1.7255887 1.7320846 1.7629723 1.8923008 1.9562126 1.9562126 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) : 0.0 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) : 0.0 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)) : 0.020 5775.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 3850.043 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.18182 3 MATRIX SIZE 487 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4340782 -3.4340782 -3.4274602 -3.4266262 -3.4266262 -3.4257924 -2.2896763 -2.2896239 -2.2887650 -2.2886267 -2.2871435 -2.2871435 -2.2867488 -2.2867488 -2.2855660 -2.2853657 -0.4921215 -0.4087765 0.0319229 0.1924707 0.2292462 0.2292462 0.2850039 0.3046388 0.3046388 0.3514858 0.3886541 0.4329754 0.4508507 0.4508507 0.4602838 0.5051439 0.5873494 0.5873494 0.7300039 0.7960725 0.8116261 0.8748195 0.9028002 0.9028002 1.0276432 1.1856367 1.2885908 1.3067729 1.3220990 1.3220990 1.3850298 1.3876011 1.3876011 1.4691637 1.6254763 1.6254763 1.6255542 1.6298622 1.6389071 1.6389071 1.7225380 1.7319779 1.7861869 1.9425341 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) : 0.0 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) : 0.0 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)) : 0.020 5775.065 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3080.035 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.27273 4 MATRIX SIZE 487 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4340782 -3.4340782 -3.4274599 -3.4266262 -3.4266262 -3.4257921 -2.2896864 -2.2896112 -2.2887579 -2.2886539 -2.2871004 -2.2871004 -2.2867797 -2.2867797 -2.2855570 -2.2853615 -0.4846536 -0.4204603 0.0525442 0.1782161 0.2246854 0.2246854 0.2850054 0.3134317 0.3134317 0.3556450 0.3895512 0.4149295 0.4543897 0.4543897 0.4602791 0.5051397 0.5685756 0.5685756 0.7646624 0.7859416 0.8104811 0.8780475 0.9318970 0.9318970 0.9817918 1.2150760 1.2631620 1.2794320 1.2794320 1.3651523 1.3797172 1.3977212 1.3977212 1.4773417 1.5754441 1.5877739 1.5877739 1.6221923 1.6911948 1.6911948 1.7160806 1.7325498 1.8254709 1.9861380 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6064.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3234.330 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.789 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.36364 5 MATRIX SIZE 495 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4340782 -3.4340782 -3.4274645 -3.4266275 -3.4266275 -3.4257916 -2.2897009 -2.2895959 -2.2887515 -2.2887029 -2.2871087 -2.2871087 -2.2869112 -2.2869112 -2.2856110 -2.2853685 -0.4745877 -0.4342423 0.0777625 0.1584110 0.2210984 0.2210984 0.2849975 0.3210783 0.3210783 0.3616034 0.3903841 0.3981357 0.4589273 0.4589273 0.4602727 0.5051376 0.5509476 0.5509476 0.7776396 0.8003215 0.8100231 0.8802740 0.9446783 0.9614360 0.9614360 1.2267041 1.2388390 1.2388390 1.2479703 1.3754715 1.4183341 1.4183341 1.4312660 1.4842369 1.5237333 1.5420208 1.5420208 1.6186690 1.7231319 1.7330370 1.7548212 1.7548212 1.8564719 1.9216391 1.9816942 1.9816942 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5954.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3175.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.251 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.45455 6 MATRIX SIZE 492 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4340753 -3.4340753 -3.4274662 -3.4266293 -3.4266293 -3.4257844 -2.2897122 -2.2896707 -2.2887473 -2.2887118 -2.2869514 -2.2869514 -2.2868878 -2.2868878 -2.2854306 -2.2853502 -0.4623639 -0.4486083 0.1043641 0.1348251 0.2191829 0.2191829 0.2849977 0.3255143 0.3255143 0.3687381 0.3852492 0.3909448 0.4602244 0.4626890 0.4626890 0.5051378 0.5397631 0.5397631 0.7730410 0.8076737 0.8301233 0.8813934 0.9188491 0.9816003 0.9816003 1.2051946 1.2130451 1.2130451 1.2727747 1.3731722 1.4414786 1.4414786 1.4731662 1.4881595 1.4893816 1.5063004 1.5063004 1.6154972 1.7334749 1.7528084 1.8086539 1.8086539 1.8194331 1.9014363 1.9325755 1.9325755 1.9977781 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6101.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3253.972 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.00000 7 MATRIX SIZE 496 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4340243 -3.4340191 -3.4274517 -3.4266875 -3.4266811 -3.4258056 -2.2896872 -2.2896179 -2.2886969 -2.2886834 -2.2871929 -2.2871807 -2.2868361 -2.2868325 -2.2855571 -2.2855355 -0.4966819 -0.3974448 0.0157740 0.2041730 0.2314653 0.2357757 0.2837133 0.2861661 0.2944220 0.3487788 0.3901100 0.4265591 0.4473739 0.4591037 0.4755667 0.5042912 0.5906944 0.6073490 0.7085050 0.8098184 0.8207433 0.8666393 0.8772831 0.8805774 1.1416979 1.1549766 1.1745748 1.3062766 1.3320263 1.3412127 1.3848169 1.4073839 1.4311659 1.4927079 1.5390001 1.5528618 1.6483917 1.6619715 1.6898754 1.7084468 1.7339298 1.7382697 1.7978384 1.8512570 1.9446337 1.9700416 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 11909.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3175.880 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.199 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.09091 8 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4340233 -3.4340178 -3.4274514 -3.4266879 -3.4266809 -3.4258041 -2.2896803 -2.2896207 -2.2886762 -2.2886023 -2.2871267 -2.2871109 -2.2868248 -2.2868045 -2.2855550 -2.2855288 -0.4951463 -0.4002296 0.0204252 0.2012532 0.2295877 0.2340304 0.2861381 0.2870108 0.2972918 0.3495666 0.3903367 0.4248519 0.4480351 0.4591007 0.4714161 0.5043652 0.5875133 0.6018480 0.7156457 0.8087882 0.8193989 0.8733944 0.8819868 0.8850231 1.0872883 1.1767410 1.2202148 1.3073561 1.3156943 1.3394273 1.3642939 1.4015407 1.4415721 1.4789018 1.5662550 1.5668379 1.6240240 1.6630905 1.6834253 1.6879165 1.7396220 1.7537391 1.7873990 1.8698152 1.9657011 1.9894717 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5739.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3061.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.18182 9 MATRIX SIZE 486 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4340231 -3.4340176 -3.4274479 -3.4266866 -3.4266800 -3.4258037 -2.2896643 -2.2896231 -2.2886527 -2.2886170 -2.2870835 -2.2870682 -2.2867941 -2.2867632 -2.2855479 -2.2854108 -0.4905911 -0.4080556 0.0337133 0.1924161 0.2254309 0.2299220 0.2861262 0.2950482 0.3044116 0.3519882 0.3909388 0.4187949 0.4500383 0.4590940 0.4637359 0.5045407 0.5768170 0.5875329 0.7371446 0.8036933 0.8178886 0.8823825 0.8943098 0.9058196 1.0344024 1.1934849 1.2765558 1.2913504 1.3023620 1.3349836 1.3376327 1.3860563 1.4433075 1.4762705 1.5812576 1.6036354 1.6098300 1.6479575 1.6530871 1.6701047 1.7460539 1.7525240 1.8049389 1.9174601 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5882.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3137.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 366.152 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.27273 10 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4340242 -3.4340187 -3.4274483 -3.4266865 -3.4266804 -3.4258044 -2.2896394 -2.2896309 -2.2887561 -2.2886664 -2.2871323 -2.2871003 -2.2868367 -2.2868104 -2.2855626 -2.2853692 -0.4831759 -0.4195889 0.0538811 0.1777483 0.2211247 0.2254267 0.2861092 0.3045351 0.3129658 0.3561351 0.3916688 0.4078925 0.4533410 0.4589295 0.4595969 0.5048919 0.5605220 0.5691575 0.7694092 0.7958097 0.8173035 0.8849415 0.9176217 0.9341113 0.9916414 1.2087005 1.2471992 1.2686487 1.3025777 1.3347940 1.3633653 1.3981063 1.4324318 1.4895157 1.5360288 1.5945118 1.5989700 1.6605498 1.6712024 1.6717868 1.7370227 1.7542959 1.8459242 1.9701357 1.9884185 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 11909.549 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2646.566 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.36364 11 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4340227 -3.4340185 -3.4274500 -3.4266866 -3.4266806 -3.4258030 -2.2896473 -2.2896143 -2.2887495 -2.2886854 -2.2871012 -2.2870624 -2.2868873 -2.2868848 -2.2855983 -2.2853588 -0.4731855 -0.4332123 0.0785493 0.1578521 0.2178104 0.2218923 0.2861051 0.3126807 0.3203917 0.3620100 0.3915641 0.3959357 0.4574765 0.4588754 0.4596258 0.5055889 0.5441355 0.5517075 0.7883081 0.8051563 0.8178183 0.8865793 0.9294087 0.9628629 0.9669300 1.1971107 1.2311645 1.2473998 1.2751045 1.3446858 1.3994773 1.4231175 1.4458384 1.4998966 1.5036355 1.5504690 1.5640729 1.6473646 1.7071723 1.7273394 1.7422454 1.7730210 1.8684421 1.9173357 1.9637372 1.9967320 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) : 0.0 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) : 0.0 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)) : 0.010 11693.017 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2598.448 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.05556 0.45455 12 MATRIX SIZE 489 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4340221 -3.4340154 -3.4274531 -3.4266873 -3.4266830 -3.4257969 -2.2896623 -2.2896388 -2.2887449 -2.2887046 -2.2869716 -2.2869325 -2.2869067 -2.2868838 -2.2853904 -2.2853265 -0.4610609 -0.4474328 0.1045860 0.1345187 0.2160345 0.2200058 0.2860989 0.3173602 0.3246819 0.3688104 0.3835767 0.3936007 0.4590028 0.4607464 0.4609737 0.5064741 0.5335597 0.5403781 0.7843591 0.8151064 0.8372631 0.8876482 0.9145182 0.9688760 0.9824692 1.1917403 1.2068999 1.2217010 1.2871618 1.3525780 1.4178049 1.4273627 1.4511264 1.4957419 1.5180182 1.5323992 1.5369338 1.6281050 1.7215704 1.7681600 1.7862562 1.7992354 1.8372180 1.8550564 1.9386086 1.9855328 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6027.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3214.768 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.00000 13 MATRIX SIZE 494 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4338634 -3.4338428 -3.4274121 -3.4268627 -3.4268399 -3.4258425 -2.2897161 -2.2895694 -2.2887133 -2.2886998 -2.2872060 -2.2871554 -2.2868570 -2.2868067 -2.2855471 -2.2855366 -0.4920257 -0.3958663 0.0223256 0.2053457 0.2204831 0.2374221 0.2566203 0.2896802 0.2943201 0.3502754 0.3938934 0.4077899 0.4451242 0.4556094 0.4936157 0.5023028 0.5585826 0.6059407 0.7330981 0.8021106 0.8388464 0.8706564 0.8887540 0.9092023 1.1486292 1.1606756 1.2167541 1.2525442 1.2947538 1.3116991 1.3349095 1.3780920 1.4541513 1.5342179 1.5521081 1.5722840 1.6079972 1.6506220 1.7155147 1.7351867 1.7399642 1.7744750 1.8496885 1.8538658 1.9794969 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6027.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3214.768 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.09091 14 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4338632 -3.4338427 -3.4274124 -3.4268629 -3.4268405 -3.4258425 -2.2896358 -2.2895759 -2.2887081 -2.2886682 -2.2871889 -2.2871721 -2.2868619 -2.2868302 -2.2855344 -2.2855074 -0.4905218 -0.3985234 0.0266352 0.2016100 0.2184433 0.2357702 0.2611799 0.2895514 0.2970551 0.3509692 0.3938569 0.4067536 0.4456703 0.4555991 0.4877519 0.5025262 0.5593241 0.6009540 0.7351721 0.8058223 0.8403174 0.8731191 0.8957271 0.9091231 1.0989129 1.1952252 1.2357328 1.2547228 1.2820651 1.3147513 1.3201907 1.3889068 1.4676391 1.5123519 1.5648830 1.5712396 1.5751345 1.6758079 1.7119383 1.7131161 1.7574190 1.7945472 1.8339931 1.8644057 1.9828410 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3921.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 5882.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3137.307 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.18182 15 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4338609 -3.4338415 -3.4274103 -3.4268630 -3.4268401 -3.4258405 -2.2896192 -2.2895756 -2.2886711 -2.2886534 -2.2871229 -2.2870899 -2.2868543 -2.2867822 -2.2855453 -2.2854084 -0.4860623 -0.4060081 0.0389496 0.1908735 0.2150399 0.2318905 0.2712889 0.2894538 0.3036791 0.3530928 0.3932869 0.4040209 0.4473538 0.4555721 0.4761041 0.5032618 0.5556924 0.5878380 0.7471182 0.8097131 0.8440263 0.8820372 0.9090545 0.9145864 1.0497766 1.1952123 1.2475357 1.2579599 1.2921984 1.3050667 1.3345743 1.3887564 1.4754213 1.5025609 1.5265335 1.5724413 1.5910591 1.6739596 1.6909592 1.7167610 1.7715835 1.8069441 1.8428722 1.8879604 1.9741217 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3873.809 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 11621.427 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3099.047 Mflops Seclr4(Backtransform (CPU)) : 0.010 363.170 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.27273 16 MATRIX SIZE 488 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4338605 -3.4338410 -3.4274101 -3.4268632 -3.4268404 -3.4258395 -2.2896081 -2.2895829 -2.2886700 -2.2886191 -2.2870519 -2.2870312 -2.2868678 -2.2868124 -2.2855290 -2.2853602 -0.4788098 -0.4170822 0.0576409 0.1748948 0.2119487 0.2276208 0.2824866 0.2894150 0.3115414 0.3566756 0.3904147 0.4015226 0.4500032 0.4555227 0.4661368 0.5047295 0.5442244 0.5706445 0.7725586 0.8089560 0.8472115 0.8945398 0.9094153 0.9404029 1.0090379 1.1748420 1.2396232 1.2548927 1.2870334 1.3161628 1.3716187 1.4018409 1.4448297 1.4842961 1.5311671 1.5973879 1.5996919 1.6491455 1.6814060 1.7209218 1.7798896 1.7838670 1.8739711 1.9385719 1.9592979 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5882.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3137.307 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.36364 17 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4338607 -3.4338414 -3.4274109 -3.4268637 -3.4268404 -3.4258372 -2.2896124 -2.2895848 -2.2886897 -2.2886676 -2.2870740 -2.2870196 -2.2868816 -2.2868767 -2.2854813 -2.2853343 -0.4690529 -0.4302222 0.0805134 0.1549680 0.2095261 0.2242372 0.2894075 0.2918966 0.3183120 0.3614881 0.3846207 0.4009779 0.4530704 0.4554224 0.4603305 0.5072160 0.5301860 0.5537700 0.7996087 0.8132012 0.8492903 0.9014799 0.9092730 0.9666750 0.9757895 1.1630844 1.2089447 1.2684302 1.2889456 1.3017602 1.3832127 1.4137144 1.4456748 1.4854824 1.5564210 1.5750176 1.5959288 1.6747776 1.6876613 1.7026820 1.7794883 1.7863086 1.8570713 1.9351527 1.9541436 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5954.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3175.880 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.11111 0.45455 18 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4338619 -3.4338391 -3.4274144 -3.4268648 -3.4268428 -3.4258344 -2.2896360 -2.2896173 -2.2887396 -2.2886934 -2.2870725 -2.2869567 -2.2869147 -2.2868744 -2.2853661 -2.2853358 -0.4572354 -0.4439961 0.1047377 0.1325978 0.2081797 0.2224271 0.2893994 0.2972894 0.3221991 0.3663356 0.3788519 0.4012060 0.4552910 0.4553091 0.4580575 0.5101671 0.5206921 0.5421487 0.8007002 0.8414171 0.8507260 0.9017151 0.9044329 0.9533602 0.9845379 1.1677035 1.1882978 1.2491452 1.2916970 1.3170896 1.3803171 1.3905154 1.4581075 1.5241946 1.5590099 1.5737580 1.5876722 1.6516481 1.6980768 1.7428760 1.7731100 1.7990569 1.8200693 1.8733169 1.9595851 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.00000 19 MATRIX SIZE 498 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4336020 -3.4335558 -3.4273491 -3.4271488 -3.4271019 -3.4259028 -2.2896732 -2.2895919 -2.2887545 -2.2887170 -2.2872292 -2.2871558 -2.2868994 -2.2868236 -2.2855326 -2.2855232 -0.4844659 -0.3936328 0.0330961 0.2029252 0.2032009 0.2253977 0.2401104 0.2938587 0.2954397 0.3525113 0.3875565 0.4036124 0.4406114 0.4497539 0.5007371 0.5015945 0.5274362 0.6033260 0.7571141 0.7869824 0.8425169 0.9070008 0.9183096 0.9440711 1.1640012 1.1694623 1.2035498 1.2484136 1.2525633 1.2807984 1.2864131 1.3654631 1.4255354 1.5543726 1.5702732 1.5938950 1.6103776 1.6114834 1.7475989 1.7769706 1.7830881 1.8116436 1.8808694 1.9166023 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.09091 20 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4335990 -3.4335557 -3.4273492 -3.4271492 -3.4271024 -3.4259023 -2.2896656 -2.2895750 -2.2887423 -2.2887104 -2.2872188 -2.2871689 -2.2868725 -2.2868438 -2.2855249 -2.2855158 -0.4830176 -0.3960753 0.0367386 0.1955288 0.2031310 0.2321116 0.2386168 0.2945946 0.2969626 0.3529933 0.3866439 0.4037991 0.4410080 0.4497217 0.4923901 0.5012365 0.5339870 0.5990918 0.7480000 0.8007614 0.8449629 0.9127055 0.9186416 0.9424884 1.1165519 1.2019723 1.2063662 1.2181448 1.2741603 1.2814928 1.3005164 1.3757337 1.4400759 1.5197390 1.5491964 1.5770280 1.6182002 1.6480268 1.7458658 1.7805728 1.7846086 1.8315983 1.8704335 1.9144682 1.9748701 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) : 0.0 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)) : 0.020 6138.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3273.693 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.18182 21 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4335991 -3.4335554 -3.4273487 -3.4271493 -3.4271020 -3.4259019 -2.2896550 -2.2895855 -2.2887476 -2.2886887 -2.2872135 -2.2871189 -2.2868962 -2.2868225 -2.2855416 -2.2854406 -0.4787276 -0.4029838 0.0471442 0.1816489 0.2024571 0.2350760 0.2440624 0.2948077 0.3023952 0.3544373 0.3839633 0.4044779 0.4421874 0.4496508 0.4785343 0.5028255 0.5380694 0.5877257 0.7450759 0.8153783 0.8551048 0.9192728 0.9282521 0.9376620 1.0729372 1.1671298 1.2118092 1.2309526 1.2507267 1.3254326 1.3401812 1.3868438 1.4687653 1.4795082 1.5139143 1.5530702 1.6252100 1.6860051 1.7408907 1.7757955 1.7968410 1.8516255 1.8735318 1.8990884 1.9458878 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 5991.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3195.284 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.27273 22 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4335983 -3.4335541 -3.4273472 -3.4271491 -3.4271019 -3.4259006 -2.2896507 -2.2895911 -2.2887246 -2.2886628 -2.2871333 -2.2870442 -2.2869012 -2.2868133 -2.2855278 -2.2853712 -0.4717627 -0.4132741 0.0629365 0.1650662 0.2015870 0.2311534 0.2561793 0.2948555 0.3090978 0.3567558 0.3799828 0.4058277 0.4439446 0.4495289 0.4677740 0.5058168 0.5314491 0.5723657 0.7601593 0.8195259 0.8703961 0.9175608 0.9299188 0.9496998 1.0369055 1.1424507 1.2004883 1.2403171 1.2474862 1.3366503 1.3745808 1.4097587 1.4509393 1.4616636 1.5286752 1.5635965 1.6276615 1.6785319 1.7335372 1.7738458 1.7907729 1.8410959 1.8689901 1.9137165 1.9422903 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6064.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3234.330 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.36364 23 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4335984 -3.4335532 -3.4273488 -3.4271501 -3.4271025 -3.4258978 -2.2896491 -2.2896179 -2.2887130 -2.2886427 -2.2870792 -2.2870290 -2.2869590 -2.2868719 -2.2854814 -2.2853673 -0.4624179 -0.4255793 0.0822993 0.1463202 0.2008072 0.2280289 0.2662587 0.2948721 0.3148427 0.3595508 0.3757583 0.4077306 0.4457986 0.4493749 0.4611103 0.5104698 0.5190080 0.5565920 0.7890893 0.8200454 0.8816870 0.9048098 0.9231587 0.9715568 1.0085825 1.1414416 1.1758561 1.2530536 1.2664451 1.3082066 1.3520316 1.4088076 1.4644902 1.5010396 1.5718600 1.5924343 1.6279199 1.6530926 1.7214855 1.7399647 1.7666033 1.8207925 1.8507509 1.9639436 1.9646196 1.9996398 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5918.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3156.554 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.649 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.16667 0.45455 24 MATRIX SIZE 491 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4335980 -3.4335512 -3.4273497 -3.4271497 -3.4271017 -3.4258952 -2.2896521 -2.2895778 -2.2886921 -2.2886370 -2.2870594 -2.2869696 -2.2869034 -2.2868526 -2.2854109 -2.2853529 -0.4511429 -0.4385729 0.1031168 0.1261777 0.2003485 0.2263403 0.2721028 0.2948884 0.3181261 0.3618319 0.3727536 0.4093252 0.4470400 0.4492960 0.4580538 0.5095647 0.5156615 0.5448583 0.8115634 0.8320935 0.8743408 0.8916323 0.9190088 0.9863762 0.9932728 1.1541699 1.1588836 1.2673228 1.2775035 1.2872525 1.3279273 1.3761609 1.5025772 1.5625819 1.5837361 1.6099260 1.6277814 1.6603951 1.7000195 1.7048305 1.7512575 1.7645103 1.8787969 1.9286713 1.9898882 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2744.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.00000 25 MATRIX SIZE 498 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4332398 -3.4331678 -3.4275359 -3.4274588 -3.4272634 -3.4259841 -2.2896047 -2.2895819 -2.2887594 -2.2887151 -2.2872477 -2.2871414 -2.2868927 -2.2868393 -2.2855147 -2.2854829 -0.4743201 -0.3913455 0.0478381 0.1771378 0.1812785 0.2157024 0.2437661 0.2927080 0.3033314 0.3552227 0.3769491 0.4059774 0.4332359 0.4416649 0.4986991 0.5014063 0.5019364 0.5991574 0.7760027 0.7807068 0.8491878 0.9309813 0.9681900 0.9829187 1.1614346 1.1812074 1.1922312 1.2004570 1.2417554 1.2427632 1.2616084 1.3801705 1.4095011 1.5055335 1.5579639 1.6024087 1.6226629 1.6825895 1.7566395 1.8261387 1.8392400 1.8626637 1.9286727 1.9837802 1.9856041 1.9937914 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12500.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2777.778 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.09091 26 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4332416 -3.4331676 -3.4275362 -3.4274588 -3.4272638 -3.4259844 -2.2896309 -2.2895828 -2.2887668 -2.2887088 -2.2872886 -2.2871287 -2.2869312 -2.2868446 -2.2855300 -2.2854348 -0.4729577 -0.3934862 0.0502446 0.1725100 0.1824758 0.2192487 0.2424706 0.2944520 0.3034244 0.3554070 0.3761611 0.4063418 0.4334675 0.4416146 0.4843793 0.5022127 0.5165233 0.5957947 0.7505748 0.8071130 0.8523360 0.9348331 0.9640540 0.9834927 1.1398006 1.1648854 1.1717863 1.2202121 1.2308946 1.2687940 1.2897987 1.3954652 1.4100924 1.4768266 1.5766185 1.5832302 1.6175027 1.6877742 1.7678741 1.8287506 1.8579125 1.8580698 1.9184090 1.9564708 1.9576950 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2777.778 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.18182 27 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4332402 -3.4331668 -3.4275366 -3.4274596 -3.4272643 -3.4259833 -2.2896387 -2.2895623 -2.2887703 -2.2886277 -2.2872680 -2.2871270 -2.2869100 -2.2868558 -2.2855188 -2.2854191 -0.4689259 -0.3995749 0.0571597 0.1610178 0.1862364 0.2270300 0.2393676 0.2985131 0.3039276 0.3559178 0.3739957 0.4074789 0.4341186 0.4414757 0.4722176 0.5047412 0.5268593 0.5865555 0.7343504 0.8248459 0.8641235 0.9454513 0.9503641 0.9846536 1.1043971 1.1381125 1.1706268 1.2126733 1.2203401 1.3297474 1.3338878 1.3893901 1.4309434 1.4745501 1.5261344 1.5513120 1.6681372 1.6906518 1.7806609 1.8323215 1.8386538 1.8695258 1.9128756 1.9247623 1.9290752 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6027.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3214.768 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.27273 28 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4332405 -3.4331659 -3.4275356 -3.4274588 -3.4272619 -3.4259815 -2.2895772 -2.2895539 -2.2887497 -2.2886162 -2.2871667 -2.2870421 -2.2869552 -2.2868006 -2.2855026 -2.2853306 -0.4623988 -0.4087360 0.0678161 0.1462485 0.1910855 0.2358552 0.2358920 0.3015895 0.3062862 0.3566582 0.3710357 0.4094102 0.4350677 0.4413278 0.4649588 0.5091814 0.5256212 0.5735596 0.7374339 0.8305109 0.8785887 0.9248907 0.9603236 0.9852892 1.0813116 1.1248103 1.1591567 1.2177663 1.2194865 1.3334107 1.3572146 1.4175172 1.4570787 1.4901770 1.5027329 1.5344647 1.6866092 1.7046607 1.7782709 1.8086046 1.8097871 1.8367584 1.9077240 1.9194623 1.9428319 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5991.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2662.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.36364 29 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4332398 -3.4331646 -3.4275355 -3.4274590 -3.4272631 -3.4259790 -2.2895913 -2.2895388 -2.2887141 -2.2886086 -2.2871279 -2.2870216 -2.2869500 -2.2868354 -2.2854511 -2.2853136 -0.4536805 -0.4198183 0.0812730 0.1299342 0.1953194 0.2331056 0.2437951 0.3023235 0.3101535 0.3573907 0.3681773 0.4117450 0.4359896 0.4412666 0.4626212 0.5146121 0.5155727 0.5595164 0.7597053 0.8312937 0.8832438 0.8924585 0.9757160 0.9843986 1.0687045 1.1351892 1.1377899 1.2249470 1.2430480 1.2982736 1.3360701 1.4124226 1.4953604 1.5325577 1.5364524 1.5667758 1.6697097 1.6890748 1.7582538 1.7627922 1.7876414 1.7939661 1.9182309 1.9463155 1.9845950 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3826.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 5739.563 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3061.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.22222 0.45455 30 MATRIX SIZE 486 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4332387 -3.4331622 -3.4275348 -3.4274572 -3.4272627 -3.4259768 -2.2895334 -2.2895190 -2.2886459 -2.2885328 -2.2870347 -2.2869695 -2.2868573 -2.2867906 -2.2853795 -2.2853095 -0.4432294 -0.4316495 0.0966336 0.1131277 0.1977050 0.2315919 0.2486861 0.3024970 0.3125875 0.3578732 0.3664075 0.4134660 0.4365931 0.4413245 0.4636957 0.5035956 0.5224449 0.5481778 0.7929034 0.8258816 0.8542145 0.8894720 0.9832374 0.9862724 1.0637760 1.1233229 1.1534858 1.2376511 1.2677954 1.2695065 1.3086487 1.3736494 1.5615690 1.5778006 1.5831885 1.6101359 1.6343430 1.6528685 1.7015840 1.7434586 1.7495020 1.7813231 1.9522586 1.9980353 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6027.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3214.768 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.155 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.00000 31 MATRIX SIZE 494 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4327931 -3.4326909 -3.4280094 -3.4279012 -3.4271579 -3.4260840 -2.2895428 -2.2894580 -2.2887290 -2.2885917 -2.2872560 -2.2871054 -2.2868741 -2.2868272 -2.2854689 -2.2854081 -0.4620705 -0.3898286 0.0661389 0.1441645 0.1570350 0.2142957 0.2482885 0.2905690 0.3131732 0.3581790 0.3691741 0.4067259 0.4229627 0.4319286 0.4828189 0.4876536 0.5054125 0.5930659 0.7761897 0.8051191 0.8593773 0.9595282 0.9703782 1.0469315 1.1272797 1.1523948 1.1937145 1.2024551 1.2226330 1.2250699 1.2763080 1.3307658 1.4415574 1.5044556 1.5080411 1.6335542 1.6506782 1.7516545 1.7720717 1.8550075 1.8683159 1.9117054 1.9460516 1.9888250 1.9935033 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) : 0.0 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)) : 0.010 12276.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2728.077 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.09091 32 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4327940 -3.4326913 -3.4280096 -3.4279013 -3.4271590 -3.4260848 -2.2895478 -2.2894712 -2.2887610 -2.2886289 -2.2872838 -2.2871026 -2.2869264 -2.2868528 -2.2854839 -2.2853929 -0.4608304 -0.3915835 0.0659773 0.1444637 0.1567161 0.2166636 0.2472106 0.2919756 0.3131465 0.3580030 0.3685909 0.4071010 0.4230615 0.4318697 0.4720138 0.5014476 0.5064565 0.5906102 0.7541524 0.8229122 0.8643799 0.9606837 0.9640427 1.0453262 1.1314116 1.1353886 1.1628038 1.1929416 1.2378402 1.2672197 1.2855223 1.3467196 1.4050767 1.5124608 1.5488341 1.6028159 1.6291389 1.7606046 1.7815120 1.8632669 1.8702039 1.9142565 1.9355775 1.9512845 1.9834643 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 384.306 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.18182 33 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4327956 -3.4326912 -3.4280103 -3.4279019 -3.4271596 -3.4260850 -2.2895558 -2.2894919 -2.2887665 -2.2886461 -2.2872875 -2.2871066 -2.2870165 -2.2868745 -2.2854858 -2.2854000 -0.4571693 -0.3966140 0.0663812 0.1366551 0.1649935 0.2218817 0.2446075 0.2954870 0.3130569 0.3575158 0.3669585 0.4082136 0.4233419 0.4317465 0.4641480 0.5096486 0.5158934 0.5836928 0.7284482 0.8369215 0.8780589 0.9426474 0.9643060 1.0435648 1.1193940 1.1347906 1.1348468 1.1830347 1.2409329 1.3026393 1.3389943 1.3647228 1.3841468 1.5379118 1.5448382 1.5592775 1.6370559 1.7454676 1.8023555 1.8367112 1.8847369 1.9037007 1.9233874 1.9438043 1.9804786 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12500.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2777.778 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.27273 34 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4327973 -3.4326906 -3.4280101 -3.4279013 -3.4271587 -3.4260832 -2.2895718 -2.2894898 -2.2887521 -2.2886378 -2.2872676 -2.2870543 -2.2870080 -2.2868389 -2.2854156 -2.2853946 -0.4512689 -0.4042873 0.0688936 0.1233189 0.1790659 0.2271471 0.2416592 0.2997078 0.3128785 0.3568252 0.3646566 0.4098868 0.4237500 0.4317129 0.4620874 0.5150245 0.5218359 0.5735171 0.7179064 0.8423756 0.8838830 0.9116723 0.9703749 1.0453394 1.1170392 1.1197291 1.1290502 1.2003600 1.2302131 1.2949866 1.3467137 1.4293832 1.4307217 1.4842357 1.5222085 1.5761677 1.6957641 1.7082456 1.7857096 1.8089922 1.8631775 1.8761541 1.9312202 1.9555370 1.9889809 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5882.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3137.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 354.147 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.36364 35 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4327959 -3.4326883 -3.4280084 -3.4278996 -3.4271571 -3.4260802 -2.2895104 -2.2894735 -2.2886809 -2.2885492 -2.2871737 -2.2869854 -2.2869828 -2.2867966 -2.2854137 -2.2852799 -0.4434424 -0.4137216 0.0743888 0.1089725 0.1925550 0.2309681 0.2392842 0.3034138 0.3125772 0.3561577 0.3623358 0.4115349 0.4241415 0.4318363 0.4660554 0.5152258 0.5223547 0.5618629 0.7287352 0.8386921 0.8612341 0.8997681 0.9777993 1.0464561 1.0996830 1.1273827 1.1424175 1.2209702 1.2336248 1.2594428 1.3447166 1.4230874 1.4869989 1.5052211 1.5288997 1.6167872 1.6570052 1.7078507 1.7466688 1.8149002 1.8169767 1.8594143 1.9108947 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 11764.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2614.422 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.27778 0.45455 36 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4327967 -3.4326875 -3.4280077 -3.4278996 -3.4271579 -3.4260794 -2.2895119 -2.2894328 -2.2887131 -2.2885448 -2.2871543 -2.2870176 -2.2869020 -2.2868045 -2.2853744 -2.2852828 -0.4341594 -0.4239525 0.0826658 0.0958737 0.2008502 0.2328437 0.2379720 0.3056572 0.3122284 0.3557396 0.3608117 0.4125300 0.4243663 0.4319781 0.4741235 0.5027366 0.5300047 0.5516419 0.7548028 0.8069508 0.8553338 0.8962655 0.9834889 1.0462800 1.0867050 1.1372018 1.1626691 1.2197079 1.2328904 1.2660994 1.3233022 1.3796759 1.5423908 1.5454378 1.5982228 1.6002830 1.6397055 1.6655027 1.7285326 1.7604578 1.8209251 1.8477417 1.9550129 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) : 0.0 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6477.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2878.983 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.00000 37 MATRIX SIZE 506 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4322786 -3.4321438 -3.4285567 -3.4284191 -3.4270411 -3.4262021 -2.2894916 -2.2894290 -2.2888564 -2.2886201 -2.2873505 -2.2871107 -2.2870278 -2.2869060 -2.2854891 -2.2854649 -0.4483894 -0.3900479 0.0872182 0.1164420 0.1333303 0.2097336 0.2535280 0.2872658 0.3247114 0.3611544 0.3648810 0.4049576 0.4103770 0.4214653 0.4692202 0.4738492 0.5127983 0.5847842 0.7875143 0.8305478 0.8717872 0.9537816 0.9912349 1.0770559 1.1016699 1.1092288 1.1700244 1.2143004 1.2339230 1.2433677 1.2810588 1.3346950 1.4043117 1.4653189 1.5870298 1.6655736 1.6815422 1.7727742 1.8274609 1.8299858 1.8583667 1.8819327 1.9572933 1.9775862 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2811.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.09091 38 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4322788 -3.4321435 -3.4285558 -3.4284186 -3.4270380 -3.4262026 -2.2894897 -2.2894281 -2.2888463 -2.2886160 -2.2873174 -2.2870703 -2.2870301 -2.2868641 -2.2854822 -2.2853692 -0.4473196 -0.3913461 0.0800494 0.1215222 0.1346793 0.2124755 0.2526878 0.2882861 0.3246482 0.3606353 0.3644879 0.4052370 0.4104143 0.4214450 0.4620457 0.4859428 0.5139725 0.5832182 0.7662282 0.8416115 0.8789509 0.9455176 0.9883063 1.0619926 1.1060719 1.1280307 1.1632077 1.1761473 1.2443791 1.2918731 1.2979303 1.3266889 1.3738066 1.5062529 1.5970080 1.6303241 1.6549444 1.7837673 1.8182329 1.8261769 1.8810460 1.8882677 1.9504426 1.9737234 1.9952973 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6101.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3253.972 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.18182 39 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4322759 -3.4321423 -3.4285558 -3.4284185 -3.4270379 -3.4262006 -2.2894829 -2.2893797 -2.2888297 -2.2885085 -2.2872768 -2.2870411 -2.2869974 -2.2868335 -2.2854610 -2.2853444 -0.4441726 -0.3951087 0.0700233 0.1136433 0.1521698 0.2184615 0.2506429 0.2908099 0.3244637 0.3593261 0.3631783 0.4060097 0.4105123 0.4214488 0.4589118 0.5021926 0.5174443 0.5786714 0.7337337 0.8504041 0.8880672 0.9238757 0.9826710 1.0567463 1.1030994 1.1395334 1.1518685 1.1672381 1.2628427 1.3066852 1.3343411 1.3367325 1.3719954 1.5537032 1.5675655 1.6191123 1.6250413 1.7435706 1.7866000 1.8581709 1.8981654 1.9145474 1.9515970 1.9653178 1.9724657 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 11837.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2630.462 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.27273 40 MATRIX SIZE 491 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4322759 -3.4321423 -3.4285539 -3.4284153 -3.4270366 -3.4262001 -2.2894108 -2.2893619 -2.2886715 -2.2885191 -2.2872518 -2.2869919 -2.2869802 -2.2868039 -2.2853678 -2.2853279 -0.4391371 -0.4009540 0.0637389 0.1002944 0.1740277 0.2240088 0.2482866 0.2938089 0.3241869 0.3577706 0.3610461 0.4069720 0.4106315 0.4215522 0.4621511 0.5149657 0.5230467 0.5716151 0.7101028 0.8494164 0.8690035 0.9156470 0.9788026 1.0659820 1.0841130 1.1334161 1.1590285 1.1973153 1.2534719 1.3064072 1.3267648 1.3854388 1.4478424 1.5022544 1.5266415 1.6544517 1.6708203 1.6849845 1.7409608 1.8763079 1.8887985 1.9421994 1.9433526 1.9482986 1.9776429 1.9938823 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5991.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3195.284 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.36364 41 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4322790 -3.4321406 -3.4285540 -3.4284156 -3.4270362 -3.4261990 -2.2894676 -2.2893712 -2.2887170 -2.2885578 -2.2872224 -2.2870985 -2.2869060 -2.2868340 -2.2853792 -2.2852595 -0.4325343 -0.4083061 0.0621970 0.0870933 0.1937727 0.2266944 0.2463631 0.2963593 0.3238801 0.3564452 0.3586754 0.4077746 0.4107262 0.4216981 0.4716840 0.5164724 0.5303365 0.5629590 0.7059645 0.8128467 0.8679377 0.9114416 0.9781822 1.0646547 1.0736103 1.1506817 1.1597650 1.2383163 1.2418936 1.2851147 1.3422034 1.4358422 1.4445613 1.4916181 1.5396644 1.6225433 1.6657175 1.7016031 1.7453368 1.8576061 1.8879122 1.9062000 1.9275841 1.9319248 1.9774654 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 11837.077 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3156.554 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.649 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.33333 0.45455 42 MATRIX SIZE 491 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4322785 -3.4321403 -3.4285542 -3.4284157 -3.4270371 -3.4261977 -2.2894690 -2.2893748 -2.2886984 -2.2885625 -2.2872005 -2.2871010 -2.2868858 -2.2868297 -2.2853541 -2.2852597 -0.4248293 -0.4164578 0.0646048 0.0769189 0.2071406 0.2259580 0.2453044 0.2978196 0.3236706 0.3557173 0.3570572 0.4082220 0.4107949 0.4217937 0.4857839 0.5059160 0.5377834 0.5546900 0.7212826 0.7737774 0.8728187 0.9057245 0.9792973 1.0526700 1.0781078 1.1485967 1.1799300 1.2464570 1.2657234 1.2765818 1.3334008 1.3921261 1.4981595 1.5057012 1.5602068 1.5918096 1.6504699 1.7079535 1.7697072 1.8155435 1.8978070 1.9083196 1.9202610 1.9338712 1.9722089 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.00000 43 MATRIX SIZE 498 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4317015 -3.4315414 -3.4291548 -3.4289928 -3.4269045 -3.4263331 -2.2893718 -2.2893512 -2.2888023 -2.2884611 -2.2873425 -2.2870766 -2.2870355 -2.2868189 -2.2854214 -2.2853363 -0.4341564 -0.3929156 0.0968547 0.1051701 0.1179144 0.1994544 0.2593309 0.2828691 0.3376953 0.3640452 0.3641905 0.3963444 0.4011207 0.4113165 0.4601447 0.4624659 0.5231047 0.5743359 0.8073935 0.8558414 0.8846589 0.9270541 1.0238608 1.0640107 1.0725350 1.0846291 1.1469787 1.2332087 1.2432271 1.2468612 1.3098087 1.3672358 1.3740886 1.4632313 1.6775837 1.6993468 1.7094379 1.7430906 1.7822530 1.8421976 1.8596205 1.8737237 1.8747452 1.9854656 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.09091 44 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4317010 -3.4315417 -3.4291552 -3.4289940 -3.4269041 -3.4263318 -2.2893678 -2.2893469 -2.2888117 -2.2886075 -2.2872934 -2.2870570 -2.2870210 -2.2868621 -2.2854322 -2.2853337 -0.4333183 -0.3937174 0.0824133 0.1042177 0.1314738 0.2033066 0.2587339 0.2834940 0.3376025 0.3630972 0.3640184 0.3963287 0.4012557 0.4113309 0.4562128 0.4723683 0.5242228 0.5735819 0.7865659 0.8603072 0.8909778 0.9188836 1.0148016 1.0463770 1.0870109 1.1078073 1.1468127 1.1933686 1.2512121 1.2912609 1.3140705 1.3328151 1.4121049 1.4777591 1.6596701 1.6758852 1.6922794 1.7374066 1.7742540 1.8542399 1.8570774 1.8635200 1.9125279 1.9929292 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) : 0.0 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)) : 0.020 6138.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3273.693 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.18182 45 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4317008 -3.4315417 -3.4291536 -3.4289935 -3.4269036 -3.4263324 -2.2893647 -2.2893416 -2.2887789 -2.2886099 -2.2872484 -2.2870616 -2.2869854 -2.2868582 -2.2854474 -2.2853584 -0.4308670 -0.3960751 0.0667507 0.0929667 0.1553606 0.2118520 0.2572697 0.2850412 0.3374024 0.3614296 0.3626153 0.3963102 0.4015790 0.4113946 0.4577032 0.4878082 0.5274706 0.5712889 0.7497189 0.8594435 0.8781598 0.9183111 0.9990907 1.0520575 1.0748311 1.1418990 1.1611862 1.1681978 1.2668081 1.2912497 1.3172655 1.3936578 1.4107463 1.5291380 1.5935558 1.6271467 1.7135794 1.7174102 1.7219669 1.8268338 1.8757137 1.9100876 1.9453026 1.9925646 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12500.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.000 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.27273 46 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4317012 -3.4315416 -3.4291552 -3.4289947 -3.4269041 -3.4263309 -2.2893769 -2.2893515 -2.2887977 -2.2886552 -2.2872595 -2.2871315 -2.2869897 -2.2868743 -2.2853695 -2.2853326 -0.4269939 -0.3998343 0.0557194 0.0792907 0.1792348 0.2201999 0.2555668 0.2868501 0.3371091 0.3595356 0.3603094 0.3962717 0.4019816 0.4114724 0.4655693 0.5041814 0.5325354 0.5674425 0.7161036 0.8234797 0.8769874 0.9231303 0.9864562 1.0534010 1.0653826 1.1445857 1.1625150 1.2082371 1.2577904 1.3312563 1.3407337 1.3923560 1.4698575 1.5256088 1.5367737 1.6354544 1.6514409 1.6852599 1.7497697 1.8089563 1.8715182 1.9457855 1.9747939 1.9843259 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 5991.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3195.284 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.36364 47 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4317001 -3.4315396 -3.4291553 -3.4289940 -3.4269023 -3.4263289 -2.2893534 -2.2893054 -2.2887216 -2.2886665 -2.2872028 -2.2871315 -2.2868998 -2.2868284 -2.2852604 -2.2852358 -0.4220093 -0.4047215 0.0499279 0.0669418 0.1997842 0.2250462 0.2541643 0.2883688 0.3368433 0.3574900 0.3583290 0.3962560 0.4023206 0.4115496 0.4791556 0.5142775 0.5388483 0.5622248 0.6967988 0.7785253 0.8844946 0.9212265 0.9791749 1.0346213 1.0699631 1.1350342 1.1787716 1.2552811 1.2784790 1.3440899 1.3716857 1.3956030 1.4614115 1.4889369 1.5533901 1.5853054 1.6434664 1.7029005 1.7844014 1.8094128 1.8603526 1.9254791 1.9531822 1.9616477 1.9972316 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5954.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3175.880 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.38889 0.45455 48 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4316981 -3.4315395 -3.4291555 -3.4289942 -3.4269037 -3.4263287 -2.2893337 -2.2892850 -2.2887193 -2.2886629 -2.2872005 -2.2871403 -2.2868987 -2.2868459 -2.2853219 -2.2852458 -0.4163457 -0.4103319 0.0487728 0.0585910 0.2140426 0.2247874 0.2533824 0.2892182 0.3366754 0.3558972 0.3573992 0.3962464 0.4025032 0.4115932 0.4960515 0.5107858 0.5450462 0.5566557 0.6982614 0.7417588 0.8922374 0.9154923 0.9764819 1.0236039 1.0745222 1.1162314 1.2072371 1.2986507 1.3037509 1.3312916 1.3620996 1.4096045 1.4530010 1.4781667 1.5221388 1.5667661 1.6690305 1.7281624 1.7972798 1.8187734 1.8711121 1.8890251 1.9256988 1.9620844 1.9726069 1.9893453 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5954.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3175.880 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.00000 49 MATRIX SIZE 492 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4310790 -3.4309057 -3.4297870 -3.4296133 -3.4267623 -3.4264709 -2.2892832 -2.2892262 -2.2886137 -2.2886096 -2.2872450 -2.2871000 -2.2869774 -2.2868596 -2.2853497 -2.2853272 -0.4204417 -0.3990235 0.0867034 0.0942925 0.1377244 0.1829520 0.2654582 0.2775546 0.3517331 0.3659230 0.3664313 0.3815178 0.3974446 0.4026599 0.4549666 0.4557321 0.5354438 0.5620944 0.8331363 0.8766076 0.8943160 0.8978242 1.0433831 1.0459019 1.0520186 1.0748269 1.1389039 1.1893437 1.2644081 1.2693024 1.3338762 1.3519080 1.4037887 1.5226157 1.6470751 1.7335998 1.7375017 1.7552281 1.7827495 1.7882408 1.8435320 1.8537929 1.8617267 1.9609153 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12055.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3214.768 Mflops Seclr4(Backtransform (CPU)) : 0.010 366.054 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.09091 50 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4310794 -3.4309060 -3.4297879 -3.4296134 -3.4267629 -3.4264721 -2.2893035 -2.2892306 -2.2886297 -2.2885998 -2.2872369 -2.2871105 -2.2869786 -2.2868756 -2.2854078 -2.2852849 -0.4199080 -0.3993290 0.0783029 0.0888965 0.1481960 0.1884110 0.2651234 0.2778201 0.3516632 0.3652762 0.3658136 0.3814828 0.3974753 0.4026547 0.4545514 0.4625381 0.5363355 0.5620364 0.8130202 0.8694198 0.8873531 0.9051924 1.0368654 1.0396793 1.0705022 1.0771246 1.1501431 1.2085309 1.2151571 1.2712303 1.3458968 1.3914188 1.4205044 1.5190730 1.6420181 1.6905334 1.7054980 1.7513765 1.7641697 1.7941303 1.8299626 1.8747265 1.9118387 1.9596454 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.18182 51 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4310807 -3.4309066 -3.4297885 -3.4296135 -3.4267627 -3.4264719 -2.2893246 -2.2892744 -2.2886952 -2.2886588 -2.2872463 -2.2871487 -2.2869752 -2.2869022 -2.2853581 -2.2853242 -0.4183684 -0.4002569 0.0636157 0.0764513 0.1689049 0.2005928 0.2642878 0.2784827 0.3514748 0.3636181 0.3641077 0.3813891 0.3975429 0.4026805 0.4602450 0.4754156 0.5388746 0.5617474 0.7737370 0.8352323 0.8872142 0.9147972 1.0142848 1.0506038 1.0598273 1.1141246 1.1784471 1.1846852 1.2337048 1.2493984 1.3944262 1.4233140 1.4746240 1.5173684 1.6223968 1.6232188 1.6597033 1.6857562 1.7629670 1.7806285 1.8264500 1.9369382 1.9656524 1.9687570 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6064.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3234.330 Mflops Seclr4(Backtransform (CPU)) : 0.010 361.412 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.27273 52 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4310810 -3.4309065 -3.4297884 -3.4296127 -3.4267615 -3.4264711 -2.2893265 -2.2892755 -2.2887165 -2.2886537 -2.2872279 -2.2871644 -2.2869451 -2.2868868 -2.2853154 -2.2853028 -0.4159975 -0.4018256 0.0509340 0.0627884 0.1903150 0.2131472 0.2633150 0.2792419 0.3512397 0.3612622 0.3620445 0.3812739 0.3976451 0.4027059 0.4719484 0.4920083 0.5426594 0.5609311 0.7335725 0.7900682 0.8932334 0.9210458 0.9958105 1.0283589 1.0731968 1.1238150 1.1757599 1.2307231 1.2328703 1.2990443 1.4035678 1.4753444 1.4928699 1.5431655 1.5530010 1.6111015 1.6168483 1.6322998 1.7331499 1.7690281 1.8513465 1.9758410 1.9952503 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5991.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3195.284 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.36364 53 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4310807 -3.4309047 -3.4297893 -3.4296124 -3.4267604 -3.4264693 -2.2893091 -2.2892688 -2.2887143 -2.2886773 -2.2872107 -2.2871788 -2.2868803 -2.2868452 -2.2852375 -2.2852305 -0.4130639 -0.4040210 0.0426249 0.0514220 0.2082064 0.2220263 0.2624941 0.2798581 0.3510197 0.3588259 0.3603269 0.3811761 0.3977352 0.4027264 0.4880850 0.5074612 0.5470487 0.5592761 0.7024566 0.7466751 0.9015749 0.9236749 0.9836582 1.0108024 1.0685131 1.1051859 1.2066272 1.2683696 1.2817488 1.3536104 1.4042559 1.4611839 1.4868914 1.4920440 1.5494582 1.5538063 1.6333361 1.6745034 1.7178819 1.7542890 1.8859174 1.9441792 1.9745942 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6138.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3273.693 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.44444 0.45455 54 MATRIX SIZE 497 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4310826 -3.4309056 -3.4297895 -3.4296126 -3.4267619 -3.4264697 -2.2893004 -2.2892861 -2.2887369 -2.2886976 -2.2872247 -2.2872000 -2.2869186 -2.2868740 -2.2853025 -2.2852334 -0.4099049 -0.4067417 0.0391275 0.0445391 0.2198929 0.2249866 0.2620283 0.2801898 0.3508833 0.3572604 0.3593231 0.3811095 0.3977650 0.4027266 0.5045165 0.5132369 0.5510089 0.5569286 0.6895584 0.7146836 0.9096541 0.9220914 0.9779511 1.0010346 1.0659004 1.0866891 1.2390911 1.3013312 1.3295594 1.3926238 1.4085998 1.4316117 1.4506417 1.4662394 1.4878682 1.5433114 1.6903190 1.7165754 1.7249082 1.7490987 1.8836487 1.9044695 1.9406370 1.9681514 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3826.375 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 11479.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3061.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.00000 55 MATRIX SIZE 486 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4304349 -3.4304349 -3.4302562 -3.4302562 -3.4266161 -3.4266161 -2.2892190 -2.2892190 -2.2885721 -2.2885721 -2.2871403 -2.2871403 -2.2868891 -2.2868891 -2.2853186 -2.2853186 -0.4083942 -0.4083942 0.0861713 0.0861713 0.1615704 0.1615704 0.2716407 0.2716407 0.3664930 0.3664930 0.3673246 0.3673246 0.3974182 0.3974182 0.4534396 0.4534396 0.5488016 0.5488016 0.8621121 0.8621121 0.8946501 0.8946501 1.0349696 1.0349696 1.0675637 1.0675637 1.1543620 1.1543620 1.2801794 1.2801794 1.3263845 1.3263845 1.4962380 1.4962380 1.6639715 1.6639715 1.7648116 1.7648116 1.7873703 1.7873703 1.8522241 1.8522241 1.8868638 1.8868638 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5882.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3137.307 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.09091 56 MATRIX SIZE 490 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4304353 -3.4304353 -3.4302566 -3.4302566 -3.4266163 -3.4266163 -2.2892198 -2.2892198 -2.2885963 -2.2885963 -2.2871790 -2.2871790 -2.2869124 -2.2869124 -2.2853144 -2.2853144 -0.4082453 -0.4082453 0.0797559 0.0797559 0.1690867 0.1690867 0.2715904 0.2715904 0.3664349 0.3664349 0.3666699 0.3666699 0.3974231 0.3974231 0.4566931 0.4566931 0.5492974 0.5492974 0.8431031 0.8431031 0.8976569 0.8976569 1.0513729 1.0513729 1.0543831 1.0543831 1.1729765 1.1729765 1.2416245 1.2416245 1.3739226 1.3739226 1.4982966 1.4982966 1.6523292 1.6523292 1.7219219 1.7219219 1.7770786 1.7770786 1.8865993 1.8865993 1.8937817 1.8937817 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5882.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3137.307 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.18182 57 MATRIX SIZE 490 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4304353 -3.4304353 -3.4302568 -3.4302568 -3.4266157 -3.4266157 -2.2892273 -2.2892273 -2.2886040 -2.2886040 -2.2871647 -2.2871647 -2.2869155 -2.2869155 -2.2852741 -2.2852741 -0.4078433 -0.4078433 0.0663563 0.0663563 0.1854378 0.1854378 0.2714623 0.2714623 0.3649376 0.3649376 0.3662943 0.3662943 0.3974409 0.3974409 0.4661846 0.4661846 0.5506508 0.5506508 0.8031811 0.8031811 0.9028759 0.9028759 1.0307263 1.0307263 1.0828063 1.0828063 1.2035484 1.2035484 1.2130094 1.2130094 1.4380805 1.4380805 1.5083572 1.5083572 1.6223305 1.6223305 1.6535123 1.6535123 1.7481695 1.7481695 1.8998904 1.8998904 1.9578557 1.9578557 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3969.850 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 5954.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 3969.850 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.27273 58 MATRIX SIZE 492 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4304370 -3.4304370 -3.4302570 -3.4302570 -3.4266162 -3.4266162 -2.2892364 -2.2892364 -2.2886173 -2.2886173 -2.2871975 -2.2871975 -2.2869164 -2.2869164 -2.2852619 -2.2852619 -0.4073136 -0.4073136 0.0530007 0.0530007 0.2026505 0.2026505 0.2712941 0.2712941 0.3626762 0.3626762 0.3661110 0.3661110 0.3974306 0.3974306 0.4808863 0.4808863 0.5524306 0.5524306 0.7591591 0.7591591 0.9093494 0.9093494 1.0092991 1.0092991 1.0944524 1.0944524 1.2026300 1.2026300 1.2618011 1.2618011 1.4722285 1.4722285 1.5400349 1.5400349 1.5836610 1.5836610 1.5949025 1.5949025 1.7169810 1.7169810 1.9253905 1.9253905 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 11621.427 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 3873.809 Mflops Seclr4(Backtransform (CPU)) : 0.010 357.216 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.36364 59 MATRIX SIZE 488 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4304370 -3.4304370 -3.4302553 -3.4302553 -3.4266143 -3.4266143 -2.2892215 -2.2892215 -2.2886076 -2.2886076 -2.2871902 -2.2871902 -2.2868317 -2.2868317 -2.2851816 -2.2851816 -0.4068231 -0.4068231 0.0429401 0.0429401 0.2162471 0.2162471 0.2711456 0.2711456 0.3605883 0.3605883 0.3659583 0.3659583 0.3974417 0.3974417 0.4979505 0.4979505 0.5540964 0.5540964 0.7203054 0.7203054 0.9160944 0.9160944 0.9938447 0.9938447 1.0808282 1.0808282 1.2379268 1.2379268 1.3151845 1.3151845 1.4682076 1.4682076 1.5164247 1.5164247 1.5296462 1.5296462 1.6457123 1.6457123 1.6945281 1.6945281 1.9478084 1.9478084 1.9769492 1.9769492 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6027.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4018.459 Mflops Seclr4(Backtransform (CPU)) : 0.010 366.054 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.50000 0.45455 60 MATRIX SIZE 494 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4304381 -3.4304381 -3.4302561 -3.4302561 -3.4266162 -3.4266162 -2.2892349 -2.2892349 -2.2886243 -2.2886243 -2.2872265 -2.2872265 -2.2868922 -2.2868922 -2.2852592 -2.2852592 -0.4065309 -0.4065309 0.0376141 0.0376141 0.2236664 0.2236664 0.2710421 0.2710421 0.3593051 0.3593051 0.3658532 0.3658532 0.3974341 0.3974341 0.5108143 0.5108143 0.5550779 0.5550779 0.6959676 0.6959676 0.9207216 0.9207216 0.9858097 0.9858097 1.0686200 1.0686200 1.2721875 1.2721875 1.3669148 1.3669148 1.4461233 1.4461233 1.4576861 1.4576861 1.5185930 1.5185930 1.6822514 1.6822514 1.7149463 1.7149463 1.8949463 1.8949463 1.9727770 1.9727770 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) : 0.0 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) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5846.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3118.138 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.00000 61 MATRIX SIZE 489 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4341032 -3.4338263 -3.4274379 -3.4268731 -3.4266065 -3.4258163 -2.2897105 -2.2895557 -2.2886329 -2.2886186 -2.2871731 -2.2870453 -2.2868375 -2.2867660 -2.2855417 -2.2855401 -0.4951142 -0.3968725 0.0179649 0.2047824 0.2285620 0.2356397 0.2793805 0.2872639 0.2886593 0.3492857 0.3920530 0.4161331 0.4469042 0.4579696 0.4854115 0.5035192 0.5873385 0.5942826 0.7220654 0.8168455 0.8243015 0.8603122 0.8794714 0.8906418 1.1435486 1.1655009 1.1832652 1.2654424 1.3239885 1.3482845 1.3559247 1.4234726 1.4385701 1.4971840 1.5361467 1.5503262 1.6535408 1.6693221 1.6887202 1.6978442 1.7407759 1.7541990 1.8257342 1.8403903 1.9537823 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6064.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3234.330 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.09091 62 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4341043 -3.4338263 -3.4274387 -3.4268740 -3.4266077 -3.4258171 -2.2897222 -2.2895697 -2.2886772 -2.2886603 -2.2871831 -2.2871316 -2.2868630 -2.2868134 -2.2855456 -2.2855292 -0.4935890 -0.3996164 0.0225127 0.2016449 0.2270464 0.2334772 0.2826330 0.2871446 0.2919701 0.3500774 0.3922545 0.4147000 0.4474094 0.4579608 0.4805487 0.5035829 0.5865150 0.5886261 0.7272504 0.8179189 0.8218642 0.8683236 0.8850858 0.8916463 1.0925753 1.1887503 1.2223582 1.2673167 1.2994102 1.3519918 1.3549059 1.4045130 1.4440616 1.4927015 1.5519936 1.5647794 1.6314360 1.6530581 1.6828336 1.7053250 1.7372851 1.7753616 1.8132008 1.8592708 1.9673092 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3921.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 11764.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3137.307 Mflops Seclr4(Backtransform (CPU)) : 0.010 360.150 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.18182 63 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4341053 -3.4338250 -3.4274351 -3.4268737 -3.4266063 -3.4258168 -2.2897098 -2.2895769 -2.2887118 -2.2886294 -2.2871499 -2.2870832 -2.2868174 -2.2867605 -2.2855420 -2.2853885 -0.4890647 -0.4073315 0.0355074 0.1923166 0.2236820 0.2287214 0.2871228 0.2904207 0.2999242 0.3525413 0.3928036 0.4100093 0.4490244 0.4579632 0.4707957 0.5038369 0.5740718 0.5803067 0.7450193 0.8156443 0.8198406 0.8852043 0.8989131 0.8994947 1.0407447 1.2031427 1.2460488 1.2807397 1.3026809 1.3249973 1.3405895 1.3952152 1.4531838 1.4828157 1.5595274 1.5953048 1.6116289 1.6268424 1.6824209 1.6894597 1.7422983 1.7806818 1.8231937 1.9042239 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5810.714 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3099.047 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.27273 64 MATRIX SIZE 488 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4341052 -3.4338247 -3.4274357 -3.4268727 -3.4266055 -3.4258161 -2.2896530 -2.2895847 -2.2886960 -2.2886556 -2.2871263 -2.2870602 -2.2868373 -2.2868058 -2.2855689 -2.2853625 -0.4817019 -0.4187160 0.0552334 0.1772658 0.2201108 0.2238136 0.2871246 0.2994865 0.3093199 0.3567912 0.3935135 0.4017691 0.4516731 0.4579861 0.4633688 0.5044002 0.5555864 0.5672724 0.7749474 0.8080881 0.8213456 0.8903137 0.9155043 0.9267473 0.9985420 1.2151844 1.2160095 1.2884646 1.2897345 1.3113343 1.3726408 1.4095587 1.4410290 1.4910836 1.5480973 1.5488494 1.6289148 1.6308953 1.6870314 1.6949584 1.7508761 1.7620999 1.8533301 1.9503962 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 11764.900 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3137.307 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.36364 65 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4341038 -3.4338230 -3.4274378 -3.4268729 -3.4266070 -3.4258138 -2.2896305 -2.2895911 -2.2886968 -2.2886728 -2.2870721 -2.2869766 -2.2869060 -2.2868772 -2.2855783 -2.2853538 -0.4717868 -0.4321831 0.0793679 0.1573242 0.2172582 0.2200874 0.2871205 0.3072618 0.3172838 0.3628034 0.3916007 0.3941673 0.4549776 0.4579840 0.4605444 0.5055580 0.5380185 0.5525725 0.8016093 0.8094012 0.8240410 0.8916618 0.9220946 0.9596064 0.9685378 1.1962621 1.2020336 1.2630984 1.2865833 1.3157228 1.4138053 1.4327778 1.4343059 1.5040611 1.5137911 1.5370512 1.5808201 1.6655433 1.6748293 1.7556115 1.7571373 1.7648473 1.8544274 1.9199706 1.9845717 1.9936445 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 3921.633 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 5882.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3137.307 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 0.45455 66 MATRIX SIZE 490 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4341035 -3.4338239 -3.4274403 -3.4268735 -3.4266071 -3.4258096 -2.2896164 -2.2896047 -2.2887440 -2.2887052 -2.2869816 -2.2869792 -2.2869316 -2.2869126 -2.2853789 -2.2853256 -0.4597611 -0.4462592 0.1048600 0.1342557 0.2156908 0.2181138 0.2871178 0.3117644 0.3217691 0.3696543 0.3823085 0.3946052 0.4575638 0.4580562 0.4604345 0.5074010 0.5260382 0.5427754 0.7979322 0.8197835 0.8463707 0.8922036 0.9108072 0.9565010 0.9834654 1.1788344 1.1966796 1.2316576 1.3007631 1.3307175 1.3984841 1.4482379 1.4616304 1.4753842 1.5321244 1.5399986 1.5558590 1.6425529 1.7002331 1.7625600 1.7890168 1.8114397 1.8357216 1.8512345 1.9349328 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6027.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3214.768 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.00000 67 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4340736 -3.4335255 -3.4274004 -3.4271682 -3.4266436 -3.4258535 -2.2897087 -2.2895195 -2.2886825 -2.2886646 -2.2871847 -2.2871434 -2.2868705 -2.2868209 -2.2855306 -2.2855230 -0.4904701 -0.3952748 0.0244960 0.2061361 0.2183267 0.2368841 0.2551795 0.2868178 0.2905438 0.3507142 0.3946474 0.4011045 0.4443172 0.4545847 0.4994056 0.5018401 0.5584017 0.5908830 0.7465949 0.8112255 0.8421856 0.8616133 0.8918670 0.9179919 1.1498983 1.1737478 1.2144347 1.2203915 1.2882533 1.3035375 1.3427368 1.4073402 1.4561263 1.5218254 1.5333480 1.5613607 1.6138750 1.6682813 1.7158345 1.7241598 1.7564761 1.7887326 1.8409609 1.8776139 1.9848590 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12055.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3214.768 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.155 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.09091 68 MATRIX SIZE 494 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4340741 -3.4335254 -3.4274001 -3.4271681 -3.4266431 -3.4258537 -2.2897045 -2.2895199 -2.2886926 -2.2886743 -2.2871772 -2.2871484 -2.2868701 -2.2868162 -2.2855310 -2.2855142 -0.4889764 -0.3978931 0.0287103 0.2018746 0.2172260 0.2344038 0.2597971 0.2891885 0.2912435 0.3514327 0.3943933 0.4004613 0.4447167 0.4545789 0.4928444 0.5018217 0.5597459 0.5872744 0.7474593 0.8156284 0.8441292 0.8655553 0.8955357 0.9179527 1.1040962 1.2054787 1.2136912 1.2393678 1.2698673 1.3155080 1.3434576 1.3943579 1.4688605 1.5061253 1.5419304 1.5654277 1.5977097 1.6689790 1.7074975 1.7351206 1.7501466 1.8120044 1.8449735 1.8735917 1.9828600 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6027.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3214.768 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.18182 69 MATRIX SIZE 494 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4340734 -3.4335242 -3.4273989 -3.4271687 -3.4266429 -3.4258527 -2.2896920 -2.2895236 -2.2887003 -2.2886848 -2.2871452 -2.2871256 -2.2868794 -2.2868077 -2.2855443 -2.2854226 -0.4845477 -0.4052734 0.0407550 0.1905399 0.2149255 0.2296494 0.2694884 0.2901005 0.2978970 0.3536647 0.3928353 0.3993013 0.4459052 0.4545508 0.4798115 0.5022741 0.5550518 0.5793124 0.7564695 0.8213345 0.8474174 0.8792952 0.9049652 0.9195325 1.0543725 1.1966079 1.2160378 1.2544153 1.2997694 1.3085497 1.3435659 1.3906613 1.4806748 1.4966088 1.5226427 1.5623461 1.6128311 1.6432134 1.7080273 1.7380096 1.7574174 1.8287322 1.8501800 1.8881546 1.9783004 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 5918.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3156.554 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.27273 70 MATRIX SIZE 491 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4340732 -3.4335234 -3.4273984 -3.4271684 -3.4266423 -3.4258516 -2.2896603 -2.2895362 -2.2886964 -2.2886652 -2.2870946 -2.2870634 -2.2868750 -2.2868346 -2.2855537 -2.2853569 -0.4773473 -0.4162058 0.0590434 0.1743826 0.2123183 0.2250374 0.2798906 0.2901836 0.3068025 0.3575206 0.3887523 0.3990527 0.4478249 0.4545078 0.4684696 0.5032535 0.5412956 0.5681521 0.7794554 0.8224201 0.8500937 0.8953242 0.9106352 0.9340812 1.0108687 1.1745664 1.2128955 1.2612536 1.2862490 1.3108639 1.3793731 1.4138699 1.4581119 1.4954719 1.5166575 1.5555770 1.6259119 1.6426602 1.6921418 1.7357812 1.7760119 1.8075607 1.8499678 1.9339684 1.9930443 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) : 0.0 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) : 0.0 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)) : 0.020 5846.508 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3118.138 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.36364 71 MATRIX SIZE 489 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4340731 -3.4335217 -3.4273986 -3.4271686 -3.4266429 -3.4258482 -2.2896399 -2.2895561 -2.2887049 -2.2886640 -2.2870581 -2.2869783 -2.2868795 -2.2868549 -2.2854776 -2.2853256 -0.4676649 -0.4291949 0.0814344 0.1545675 0.2100783 0.2215869 0.2884910 0.2902196 0.3143809 0.3627734 0.3831383 0.3994984 0.4501366 0.4543886 0.4614418 0.5050741 0.5260736 0.5549663 0.8098250 0.8240347 0.8528446 0.9024330 0.9091734 0.9612360 0.9730096 1.1641996 1.1872446 1.2660937 1.2827045 1.3040940 1.4070870 1.4199982 1.4577468 1.4879784 1.5487198 1.5508564 1.6102558 1.6409848 1.6995068 1.7409681 1.7669844 1.8080917 1.8361114 1.9460614 1.9704543 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5882.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3137.307 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.11111 0.45455 72 MATRIX SIZE 490 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4340732 -3.4335216 -3.4274014 -3.4271685 -3.4266439 -3.4258461 -2.2896260 -2.2895757 -2.2886881 -2.2886485 -2.2870441 -2.2869686 -2.2869223 -2.2868827 -2.2853772 -2.2853140 -0.4559454 -0.4428280 0.1051777 0.1324947 0.2087971 0.2197640 0.2902140 0.2934022 0.3186299 0.3680811 0.3778565 0.3999358 0.4519208 0.4542183 0.4584479 0.5083714 0.5147156 0.5455993 0.8160928 0.8459836 0.8602579 0.9012260 0.9039469 0.9402462 0.9877801 1.1528816 1.1775244 1.2426107 1.3023074 1.3138375 1.3880804 1.4093584 1.4773732 1.5046005 1.5568531 1.5760080 1.5903480 1.6596847 1.6704907 1.7309377 1.7834975 1.8195357 1.8351650 1.8888215 1.9481392 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2761.144 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.00000 73 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4339309 -3.4331290 -3.4275607 -3.4273382 -3.4267915 -3.4259136 -2.2897059 -2.2894962 -2.2887250 -2.2887249 -2.2872289 -2.2871733 -2.2869125 -2.2868537 -2.2855234 -2.2855007 -0.4829308 -0.3930076 0.0352311 0.2016070 0.2040432 0.2246564 0.2394227 0.2867241 0.2960566 0.3528402 0.3840004 0.4017090 0.4393420 0.4489265 0.4995305 0.5065922 0.5274632 0.5890474 0.7700784 0.7947359 0.8445968 0.8968050 0.9250715 0.9519675 1.1608187 1.1723477 1.1782370 1.2363230 1.2447145 1.2926179 1.3118162 1.3855603 1.4301328 1.5406718 1.5641496 1.5767842 1.5910202 1.6359699 1.7571072 1.7619089 1.8008001 1.8246111 1.8746303 1.9318518 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) : 0.0 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)) : 0.010 12276.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2728.077 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.09091 74 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4339296 -3.4331281 -3.4275611 -3.4273370 -3.4267907 -3.4259126 -2.2896950 -2.2895407 -2.2887237 -2.2887079 -2.2872045 -2.2871388 -2.2868867 -2.2868125 -2.2855204 -2.2854694 -0.4814928 -0.3954155 0.0387943 0.1945488 0.2040732 0.2296456 0.2389044 0.2892246 0.2962440 0.3533491 0.3831897 0.4019490 0.4396207 0.4488896 0.4953172 0.5003428 0.5352002 0.5859297 0.7599081 0.8100238 0.8471518 0.9001550 0.9254841 0.9505044 1.1200462 1.1647593 1.2067631 1.2234345 1.2697892 1.2939242 1.3179646 1.3825926 1.4495381 1.5107889 1.5362647 1.5875495 1.6017498 1.6579094 1.7371365 1.7703936 1.7987705 1.8422263 1.8762555 1.9267906 1.9773646 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.18182 75 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4339297 -3.4331279 -3.4275616 -3.4273371 -3.4267905 -3.4259123 -2.2896902 -2.2895594 -2.2887364 -2.2886937 -2.2871961 -2.2871150 -2.2869186 -2.2868167 -2.2855385 -2.2854346 -0.4772332 -0.4022291 0.0489751 0.1810135 0.2033897 0.2314236 0.2444883 0.2939736 0.2981076 0.3548925 0.3809036 0.4026891 0.4404116 0.4487933 0.4805768 0.5008576 0.5387013 0.5788968 0.7550695 0.8268445 0.8580413 0.9093392 0.9263880 0.9465701 1.0736371 1.1537395 1.1930873 1.2381188 1.2689197 1.3209543 1.3486529 1.3900338 1.4588247 1.4933916 1.5033751 1.5770309 1.6142123 1.6797480 1.7329003 1.7744428 1.7983797 1.8499788 1.8752654 1.9107815 1.9732669 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12202.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2711.643 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.27273 76 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4339294 -3.4331263 -3.4275612 -3.4273372 -3.4267909 -3.4259111 -2.2896580 -2.2895601 -2.2887269 -2.2886768 -2.2871397 -2.2870954 -2.2868896 -2.2868579 -2.2855454 -2.2853677 -0.4703195 -0.4123899 0.0644375 0.1647032 0.2024532 0.2281401 0.2549294 0.2951700 0.3047400 0.3574738 0.3776354 0.4039484 0.4416390 0.4486360 0.4690969 0.5019595 0.5308308 0.5695381 0.7674925 0.8324224 0.8747373 0.9175476 0.9275004 0.9453899 1.0341262 1.1400459 1.1850313 1.2272056 1.2806022 1.3171191 1.3895601 1.4160349 1.4626866 1.4684837 1.5023642 1.5883426 1.6251786 1.6667884 1.7276965 1.7616541 1.8096578 1.8371603 1.8642093 1.9176106 1.9734200 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5954.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3175.880 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.36364 77 MATRIX SIZE 492 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4339288 -3.4331249 -3.4275615 -3.4273368 -3.4267907 -3.4259075 -2.2896414 -2.2895773 -2.2887017 -2.2886680 -2.2870805 -2.2869964 -2.2869252 -2.2868546 -2.2854669 -2.2853260 -0.4610478 -0.4245543 0.0834128 0.1462458 0.2016093 0.2251861 0.2638915 0.2953714 0.3111663 0.3606936 0.3742684 0.4056106 0.4430455 0.4484264 0.4620011 0.5023008 0.5203463 0.5578208 0.7950453 0.8338434 0.8858897 0.9068829 0.9233556 0.9612449 1.0075937 1.1396507 1.1570952 1.2363561 1.2891042 1.3014438 1.3736484 1.4292437 1.4739526 1.4994980 1.5325810 1.6043893 1.6364883 1.6549831 1.6988355 1.7388510 1.7729291 1.8269019 1.8732317 1.9594190 1.9760030 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5882.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3137.307 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.16667 0.45455 78 MATRIX SIZE 490 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4339284 -3.4331244 -3.4275601 -3.4273384 -3.4267915 -3.4259058 -2.2896255 -2.2895954 -2.2886815 -2.2886237 -2.2870574 -2.2869726 -2.2869085 -2.2868514 -2.2853829 -2.2853575 -0.4498690 -0.4374139 0.1038479 0.1264201 0.2011124 0.2235592 0.2690578 0.2954339 0.3148189 0.3633094 0.3718766 0.4069581 0.4440496 0.4482869 0.4587834 0.4999016 0.5165184 0.5486483 0.8235843 0.8410960 0.8779945 0.8909744 0.9194865 0.9704741 1.0048414 1.1308439 1.1513113 1.2317099 1.2914749 1.3126469 1.3576460 1.3906799 1.5110187 1.5427239 1.5777930 1.6007795 1.6297682 1.6548292 1.6830894 1.7076811 1.7502449 1.7979099 1.8994232 1.9464607 1.9772135 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) : 0.0 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)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.00000 79 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4336770 -3.4326464 -3.4280394 -3.4272538 -3.4270469 -3.4259936 -2.2896187 -2.2895568 -2.2887588 -2.2887274 -2.2872598 -2.2871511 -2.2869128 -2.2868593 -2.2855006 -2.2854867 -0.4728156 -0.3906702 0.0499208 0.1777414 0.1801730 0.2160732 0.2429662 0.2863373 0.3037072 0.3553904 0.3732966 0.4041438 0.4319378 0.4410887 0.4976289 0.5019254 0.5048598 0.5859307 0.7829224 0.7922219 0.8518999 0.9238278 0.9749461 0.9861602 1.1290933 1.1702371 1.1935368 1.2029215 1.2218959 1.2855568 1.2884256 1.3841558 1.4161805 1.5070121 1.5682205 1.5925363 1.5974105 1.6704086 1.7756398 1.8075751 1.8522709 1.8730672 1.9282470 1.9585896 1.9728229 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.09091 80 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4336777 -3.4326462 -3.4280396 -3.4272537 -3.4270459 -3.4259935 -2.2896195 -2.2895668 -2.2887566 -2.2886805 -2.2872727 -2.2871312 -2.2869204 -2.2868420 -2.2855171 -2.2854482 -0.4714629 -0.3927814 0.0522733 0.1721221 0.1826728 0.2190412 0.2416586 0.2884776 0.3037637 0.3555683 0.3727249 0.4044818 0.4321061 0.4410293 0.4858564 0.4995821 0.5195428 0.5831402 0.7604399 0.8169997 0.8547203 0.9254353 0.9710489 0.9860224 1.1177783 1.1486614 1.1797666 1.2189980 1.2396305 1.2870841 1.2994882 1.4029839 1.4183285 1.4840517 1.5384187 1.6085784 1.6217639 1.6709944 1.7681325 1.8073365 1.8492416 1.8762656 1.9281292 1.9449738 1.9866490 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3313.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.18182 81 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4336768 -3.4326462 -3.4280396 -3.4272539 -3.4270462 -3.4259927 -2.2896177 -2.2895666 -2.2887475 -2.2886700 -2.2872548 -2.2870992 -2.2869254 -2.2868479 -2.2855116 -2.2854171 -0.4674610 -0.3987899 0.0590378 0.1607220 0.1868079 0.2253325 0.2388921 0.2936794 0.3039668 0.3560981 0.3711672 0.4055008 0.4325596 0.4408520 0.4732218 0.5005771 0.5297864 0.5767628 0.7440594 0.8365070 0.8669296 0.9305674 0.9577715 0.9855608 1.0896186 1.1327913 1.1744446 1.2038361 1.2504601 1.3104464 1.3497198 1.3967644 1.4396247 1.4852112 1.4922000 1.5914117 1.6682733 1.6775231 1.7691906 1.7979355 1.8303141 1.8661823 1.9254170 1.9434848 1.9674534 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6101.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3253.972 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.27273 82 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4336765 -3.4326445 -3.4280395 -3.4272537 -3.4270452 -3.4259908 -2.2895799 -2.2895236 -2.2887452 -2.2886194 -2.2871784 -2.2870602 -2.2869634 -2.2868350 -2.2855166 -2.2853520 -0.4609837 -0.4078380 0.0694724 0.1462917 0.1917260 0.2301594 0.2381341 0.2993267 0.3046991 0.3569441 0.3690582 0.4071779 0.4332495 0.4406460 0.4655537 0.5016396 0.5285452 0.5694144 0.7449630 0.8432030 0.8818972 0.9299713 0.9451016 0.9853474 1.0703707 1.1237846 1.1578475 1.2002117 1.2588860 1.3223503 1.3628060 1.4199725 1.4558762 1.4818708 1.5077522 1.5740865 1.6708744 1.7048315 1.7513103 1.7730917 1.8342439 1.8442685 1.9070007 1.9361154 1.9639300 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 5918.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3156.554 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.36364 83 MATRIX SIZE 491 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4336752 -3.4326445 -3.4280380 -3.4272525 -3.4270451 -3.4259881 -2.2895577 -2.2895324 -2.2887181 -2.2885722 -2.2871312 -2.2869696 -2.2869443 -2.2868310 -2.2853616 -2.2853120 -0.4523359 -0.4187946 0.0826608 0.1303401 0.1959836 0.2297250 0.2424824 0.3021772 0.3072451 0.3579221 0.3670394 0.4091870 0.4339989 0.4405200 0.4630523 0.4997929 0.5228270 0.5601570 0.7648054 0.8450286 0.8797035 0.9026212 0.9636761 0.9853610 1.0636147 1.1261643 1.1286463 1.2135986 1.2683005 1.3104299 1.3348047 1.4338763 1.4872424 1.5093423 1.5402307 1.6069955 1.6543844 1.6906482 1.7164177 1.7568570 1.8056800 1.8126794 1.9276544 1.9591828 1.9791944 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 5882.450 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3137.307 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.22222 0.45455 84 MATRIX SIZE 490 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4336748 -3.4326439 -3.4280378 -3.4272531 -3.4270451 -3.4259869 -2.2895563 -2.2895250 -2.2886898 -2.2886019 -2.2870705 -2.2869757 -2.2869203 -2.2868448 -2.2853674 -2.2853210 -0.4419777 -0.4305024 0.0977236 0.1138769 0.1983842 0.2286336 0.2461293 0.3027356 0.3097186 0.3586186 0.3657808 0.4106309 0.4345128 0.4405289 0.4641660 0.4938076 0.5222135 0.5519712 0.7967612 0.8357036 0.8580857 0.8946129 0.9795830 0.9850076 1.0644450 1.1030237 1.1420710 1.2138048 1.2674541 1.3099993 1.3284672 1.3939249 1.5300804 1.5665605 1.5761049 1.6285124 1.6366642 1.6693666 1.6931683 1.7293572 1.7641044 1.7867482 1.9707582 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) : 0.0 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)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.00000 85 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4333222 -3.4320949 -3.4285908 -3.4273995 -3.4271509 -3.4260928 -2.2895679 -2.2894972 -2.2888093 -2.2886724 -2.2872772 -2.2871304 -2.2869513 -2.2868680 -2.2854767 -2.2854539 -0.4606078 -0.3890862 0.0681486 0.1447250 0.1563407 0.2150981 0.2473505 0.2851266 0.3133125 0.3581193 0.3657148 0.4041143 0.4228302 0.4316508 0.4827491 0.4886260 0.5048516 0.5809339 0.7829430 0.8145468 0.8624457 0.9513590 0.9752344 1.0471582 1.0954404 1.1524842 1.1653293 1.2299818 1.2316261 1.2605976 1.2810946 1.3378927 1.4484971 1.5052767 1.5238375 1.6201363 1.6204052 1.7439234 1.7865012 1.8404309 1.8796582 1.9076692 1.9468199 1.9608678 1.9837524 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.09091 86 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4333212 -3.4320943 -3.4285901 -3.4274004 -3.4271509 -3.4260922 -2.2895614 -2.2894998 -2.2888040 -2.2885856 -2.2872868 -2.2871063 -2.2869116 -2.2868556 -2.2854848 -2.2853917 -0.4593770 -0.3908176 0.0679699 0.1446319 0.1565524 0.2171548 0.2461781 0.2868026 0.3132861 0.3578640 0.3654562 0.4044302 0.4229244 0.4315770 0.4726918 0.4970192 0.5101699 0.5786685 0.7623795 0.8329293 0.8667271 0.9493988 0.9702355 1.0397098 1.0939375 1.1531076 1.1649303 1.1982770 1.2532444 1.2690626 1.2963761 1.3578721 1.4199878 1.5131330 1.5437461 1.5835553 1.6458316 1.7418099 1.7814448 1.8331204 1.8680982 1.9287210 1.9349536 1.9589749 1.9964898 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12350.599 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2744.578 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.18182 87 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4333215 -3.4320941 -3.4285898 -3.4273995 -3.4271508 -3.4260913 -2.2895194 -2.2894961 -2.2887948 -2.2885858 -2.2872653 -2.2870693 -2.2869591 -2.2868378 -2.2854832 -2.2853788 -0.4557443 -0.3957851 0.0683145 0.1367231 0.1651759 0.2216096 0.2434060 0.2909629 0.3131912 0.3572163 0.3646303 0.4053579 0.4232081 0.4314229 0.4645247 0.5008069 0.5229341 0.5730560 0.7375016 0.8485263 0.8803100 0.9442346 0.9535329 1.0301836 1.0929370 1.1420072 1.1715298 1.1758588 1.2558702 1.2845476 1.3501092 1.3656991 1.4167018 1.4955525 1.5419159 1.6055927 1.6453881 1.7267478 1.7839117 1.8221020 1.8532062 1.9088126 1.9327255 1.9760442 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6138.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3273.693 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.27273 88 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4333211 -3.4320950 -3.4285892 -3.4273995 -3.4271498 -3.4260893 -2.2895547 -2.2895035 -2.2887790 -2.2886105 -2.2872161 -2.2870112 -2.2869794 -2.2868334 -2.2854197 -2.2853358 -0.4498913 -0.4033669 0.0707101 0.1237658 0.1791507 0.2258405 0.2402831 0.2959689 0.3129782 0.3564896 0.3632729 0.4067143 0.4235956 0.4313266 0.4620602 0.5026310 0.5297228 0.5670749 0.7258306 0.8551825 0.8810791 0.9229482 0.9539003 1.0310746 1.0945342 1.1227552 1.1548021 1.1977935 1.2529712 1.3082661 1.3230502 1.4222848 1.4504787 1.4699959 1.5644982 1.5771034 1.6807284 1.7066934 1.7744334 1.8103546 1.8364476 1.8940966 1.9184710 1.9649887 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6101.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3253.972 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.36364 89 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4333213 -3.4320955 -3.4285877 -3.4273994 -3.4271494 -3.4260889 -2.2895315 -2.2894842 -2.2887262 -2.2886025 -2.2872001 -2.2870312 -2.2869737 -2.2868567 -2.2853413 -2.2853078 -0.4421319 -0.4126963 0.0760207 0.1098229 0.1927336 0.2286685 0.2374427 0.3004004 0.3126090 0.3559951 0.3616711 0.4080567 0.4239869 0.4313875 0.4656128 0.5007799 0.5287798 0.5611031 0.7341958 0.8458883 0.8643271 0.9089749 0.9678013 1.0331119 1.0945371 1.1163233 1.1509469 1.2109898 1.2567151 1.2865620 1.3258462 1.4261441 1.4712344 1.5199813 1.5624728 1.6060900 1.6438368 1.7262415 1.7484281 1.7989631 1.8067308 1.8676525 1.9137386 1.9904150 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4018.459 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6027.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3214.768 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.27778 0.45455 90 MATRIX SIZE 494 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4333209 -3.4320953 -3.4285872 -3.4273982 -3.4271493 -3.4260880 -2.2895320 -2.2894642 -2.2887157 -2.2885926 -2.2871400 -2.2870344 -2.2869269 -2.2868676 -2.2853714 -2.2852952 -0.4329341 -0.4228191 0.0840090 0.0971285 0.2013713 0.2303217 0.2351279 0.3031006 0.3122136 0.3558445 0.3604848 0.4088724 0.4242424 0.4314901 0.4735660 0.4927278 0.5288820 0.5552014 0.7582327 0.8088959 0.8670417 0.9014883 0.9806898 1.0279232 1.0886871 1.1318758 1.1530727 1.2090072 1.2479225 1.2771011 1.3400857 1.4018881 1.4924412 1.5450490 1.6112465 1.6133465 1.6601715 1.6820557 1.7235115 1.7529463 1.8162051 1.8404182 1.9572973 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.010 389.052 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.00000 91 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4328767 -3.4314928 -3.4291937 -3.4278420 -3.4270310 -3.4262077 -2.2895169 -2.2894420 -2.2887805 -2.2885556 -2.2873100 -2.2870725 -2.2869664 -2.2868590 -2.2854404 -2.2853754 -0.4469808 -0.3892174 0.0891153 0.1169971 0.1329917 0.2107866 0.2524127 0.2828135 0.3246084 0.3608288 0.3616327 0.3998800 0.4138246 0.4215320 0.4691434 0.4745227 0.5100776 0.5737059 0.7944245 0.8376956 0.8751443 0.9577549 0.9784662 1.0619590 1.0671754 1.1390594 1.1624443 1.2422535 1.2459069 1.2565149 1.2770205 1.3461148 1.4109020 1.4807910 1.5878203 1.6473722 1.6506292 1.7887481 1.8157551 1.8353321 1.8396307 1.8991729 1.9658441 1.9699774 1.9976953 1.9980516 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) : 0.0 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)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.09091 92 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4328760 -3.4314920 -3.4291947 -3.4278429 -3.4270316 -3.4262074 -2.2894934 -2.2894375 -2.2887772 -2.2886014 -2.2873081 -2.2870672 -2.2869921 -2.2868565 -2.2854594 -2.2853652 -0.4459199 -0.3905011 0.0818967 0.1217502 0.1348216 0.2132737 0.2514691 0.2839923 0.3245291 0.3597487 0.3620228 0.4000272 0.4139129 0.4214982 0.4623082 0.4848823 0.5123258 0.5722125 0.7732355 0.8511613 0.8810875 0.9479539 0.9780702 1.0309754 1.1015591 1.1429974 1.1586772 1.1996937 1.2468221 1.2926691 1.3086679 1.3456941 1.3842468 1.5135557 1.5884441 1.6023957 1.6766319 1.7656353 1.8059448 1.8330872 1.8477029 1.9230943 1.9574299 1.9690421 1.9904281 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2761.144 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.18182 93 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4328761 -3.4314925 -3.4291934 -3.4278419 -3.4270311 -3.4262071 -2.2894598 -2.2894324 -2.2887791 -2.2886517 -2.2872837 -2.2870330 -2.2870213 -2.2868465 -2.2854502 -2.2853598 -0.4427995 -0.3942207 0.0718799 0.1139907 0.1523260 0.2186645 0.2491805 0.2869258 0.3243193 0.3581233 0.3616965 0.4004264 0.4141389 0.4214695 0.4588416 0.4961369 0.5201959 0.5681598 0.7415683 0.8620745 0.8863011 0.9313430 0.9704558 1.0198663 1.1189456 1.1315938 1.1723673 1.1807444 1.2586244 1.2955136 1.3394684 1.3744146 1.3806789 1.5087922 1.5923609 1.6255677 1.6459890 1.7141252 1.8042192 1.8403104 1.8642892 1.9264813 1.9405330 1.9752852 1.9904084 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.27273 94 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4328754 -3.4314917 -3.4291929 -3.4278419 -3.4270313 -3.4262062 -2.2894350 -2.2894137 -2.2887769 -2.2886562 -2.2872590 -2.2870290 -2.2869758 -2.2868634 -2.2854027 -2.2853613 -0.4378082 -0.4000003 0.0655696 0.1010747 0.1738560 0.2235187 0.2464527 0.2904631 0.3239856 0.3566469 0.3603701 0.4009604 0.4144052 0.4215278 0.4615143 0.5023223 0.5310257 0.5632570 0.7179608 0.8561374 0.8701423 0.9284770 0.9630392 1.0282109 1.1008104 1.1332057 1.1685396 1.2167038 1.2740955 1.2890021 1.3148389 1.4122655 1.4465636 1.4719180 1.5762483 1.6397563 1.6601936 1.6878453 1.7666981 1.8578903 1.8747970 1.9213331 1.9345693 1.9582913 1.9848384 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6064.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3234.330 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.36364 95 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4328746 -3.4314925 -3.4291938 -3.4278406 -3.4270295 -3.4262044 -2.2894840 -2.2894147 -2.2887441 -2.2886184 -2.2871927 -2.2870560 -2.2869401 -2.2868272 -2.2853247 -2.2852871 -0.4312645 -0.4072721 0.0639205 0.0882777 0.1935176 0.2255742 0.2438498 0.2935900 0.3236082 0.3556688 0.3585401 0.4014425 0.4146593 0.4216285 0.4701349 0.5031969 0.5357919 0.5600630 0.7121747 0.8137431 0.8774807 0.9198482 0.9672945 1.0258463 1.1042580 1.1353395 1.1700066 1.2464547 1.2645974 1.2894850 1.3191938 1.4121527 1.4638930 1.5198633 1.5504592 1.5951276 1.6954862 1.7102930 1.7480247 1.8442965 1.8722007 1.9088084 1.9280495 1.9352750 1.9733030 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2761.144 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.33333 0.45455 96 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4328757 -3.4314935 -3.4291942 -3.4278413 -3.4270308 -3.4262047 -2.2895199 -2.2894350 -2.2887702 -2.2886339 -2.2872156 -2.2870962 -2.2869400 -2.2868814 -2.2853787 -2.2852842 -0.4236343 -0.4153378 0.0661029 0.0784752 0.2074168 0.2241236 0.2420312 0.2954419 0.3233336 0.3553514 0.3570432 0.4017095 0.4148039 0.4216922 0.4829893 0.4962992 0.5360848 0.5577670 0.7254109 0.7755712 0.8848856 0.9097419 0.9755414 1.0128159 1.1152201 1.1476540 1.1690337 1.2539856 1.2629182 1.2702034 1.3455129 1.4104519 1.4637512 1.5033456 1.5751697 1.6242257 1.6654867 1.7119228 1.7671941 1.8056073 1.8887973 1.9113919 1.9121641 1.9367704 1.9741637 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2861.947 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.00000 97 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4323545 -3.4308570 -3.4298351 -3.4283599 -3.4269003 -3.4263381 -2.2894521 -2.2893917 -2.2887695 -2.2886624 -2.2873477 -2.2871112 -2.2870372 -2.2868787 -2.2854123 -2.2853849 -0.4328185 -0.3919839 0.0973589 0.1059541 0.1188336 0.2006813 0.2579520 0.2793215 0.3372057 0.3610489 0.3633394 0.3907643 0.4063936 0.4118046 0.4600417 0.4625341 0.5184271 0.5642567 0.8145810 0.8611651 0.8886176 0.9316883 0.9941894 1.0296941 1.0662778 1.1229366 1.1583881 1.2192696 1.2650873 1.2688111 1.3147574 1.3732772 1.3906345 1.4687949 1.6693748 1.6748530 1.6908070 1.7366894 1.7992456 1.8128004 1.8582819 1.8705178 1.9312671 1.9652653 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3313.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.09091 98 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4323535 -3.4308559 -3.4298339 -3.4283591 -3.4269002 -3.4263359 -2.2893976 -2.2893592 -2.2887232 -2.2886473 -2.2872953 -2.2870598 -2.2870218 -2.2868767 -2.2854297 -2.2853251 -0.4319874 -0.3927777 0.0836637 0.1044276 0.1323428 0.2042727 0.2572785 0.2800286 0.3371206 0.3604961 0.3630662 0.3907245 0.4064490 0.4118284 0.4561694 0.4716690 0.5200455 0.5636092 0.7925054 0.8697375 0.8911653 0.9250888 0.9942350 1.0135892 1.0866983 1.1279355 1.1526874 1.2104182 1.2487337 1.3075880 1.3295300 1.3433564 1.4164552 1.4847230 1.6140650 1.6894848 1.7078153 1.7237983 1.7694095 1.8154819 1.8627273 1.8933461 1.9309517 1.9780891 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2761.144 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.18182 99 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4323529 -3.4308565 -3.4298333 -3.4283598 -3.4268995 -3.4263362 -2.2894184 -2.2893577 -2.2887099 -2.2886188 -2.2872776 -2.2870943 -2.2869912 -2.2868555 -2.2854115 -2.2853309 -0.4295590 -0.3951117 0.0683165 0.0935709 0.1556824 0.2122588 0.2555967 0.2817728 0.3368731 0.3592283 0.3620050 0.3906095 0.4065702 0.4118430 0.4572472 0.4849234 0.5252231 0.5616999 0.7558788 0.8673578 0.8773244 0.9293842 0.9874106 1.0083467 1.0933225 1.1310304 1.1750441 1.1934947 1.2562516 1.3063760 1.3419053 1.4012291 1.4125241 1.5158620 1.5725514 1.6663193 1.6759796 1.7161341 1.7483254 1.8303376 1.8601029 1.9096401 1.9477719 1.9841094 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) : 0.0 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)) : 0.020 6138.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3273.693 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.27273 100 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4323524 -3.4308553 -3.4298340 -3.4283587 -3.4268998 -3.4263351 -2.2894074 -2.2893463 -2.2886930 -2.2886198 -2.2872413 -2.2870914 -2.2869467 -2.2868580 -2.2853693 -2.2853262 -0.4257225 -0.3988323 0.0574232 0.0803222 0.1790617 0.2200152 0.2535265 0.2838557 0.3365241 0.3578236 0.3601913 0.3905075 0.4067258 0.4118915 0.4643270 0.4970219 0.5341213 0.5589573 0.7229188 0.8241767 0.8844766 0.9354395 0.9687971 1.0180489 1.0865844 1.1377395 1.1783252 1.2323718 1.2489763 1.3171255 1.3790913 1.3931310 1.4606088 1.4894597 1.5903242 1.6122913 1.6469406 1.7191214 1.7502595 1.8137853 1.8670506 1.9299931 1.9596712 1.9775460 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12202.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3253.972 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.174 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.36364 101 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4323518 -3.4308560 -3.4298335 -3.4283592 -3.4268980 -3.4263340 -2.2894163 -2.2893659 -2.2887146 -2.2886191 -2.2872065 -2.2871243 -2.2869329 -2.2868742 -2.2852899 -2.2852457 -0.4207870 -0.4036697 0.0516423 0.0683295 0.1993630 0.2243777 0.2514685 0.2857129 0.3361671 0.3566672 0.3582292 0.3904375 0.4068880 0.4119364 0.4763505 0.5035278 0.5422572 0.5575365 0.7032755 0.7798970 0.8932981 0.9306622 0.9628088 1.0050420 1.1024156 1.1402068 1.1739451 1.2628437 1.2795489 1.3302488 1.3715949 1.4049521 1.4453916 1.5211053 1.5464124 1.5880272 1.6735631 1.7075851 1.7838811 1.8099866 1.8614350 1.9208207 1.9481102 1.9504833 1.9951118 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6064.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2695.275 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.38889 0.45455 102 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4323505 -3.4308557 -3.4298338 -3.4283593 -3.4268993 -3.4263331 -2.2894053 -2.2893478 -2.2887079 -2.2886284 -2.2872059 -2.2871374 -2.2869072 -2.2868587 -2.2853306 -2.2852445 -0.4151813 -0.4092210 0.0503807 0.0602643 0.2139616 0.2235740 0.2499742 0.2868393 0.3359365 0.3559750 0.3569589 0.3904145 0.4069907 0.4119565 0.4902624 0.5018153 0.5435073 0.5590408 0.7033506 0.7443683 0.9034602 0.9191194 0.9683839 0.9880028 1.1156710 1.1341362 1.1873956 1.2713897 1.3093212 1.3331898 1.3641191 1.4173643 1.4448835 1.4768164 1.5417923 1.6018905 1.6758505 1.7319976 1.7967770 1.8173835 1.8724819 1.8880818 1.9231310 1.9597797 1.9698500 1.9832460 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12500.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2777.778 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.00000 103 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4317698 -3.4304885 -3.4302045 -3.4289377 -3.4267602 -3.4264743 -2.2893321 -2.2893066 -2.2887315 -2.2886348 -2.2872931 -2.2871371 -2.2869782 -2.2868946 -2.2853657 -2.2853510 -0.4191895 -0.3979809 0.0871136 0.0944391 0.1393577 0.1843263 0.2637393 0.2747812 0.3505857 0.3627830 0.3653867 0.3789283 0.4008562 0.4037815 0.4548228 0.4555137 0.5290426 0.5530548 0.8405557 0.8821392 0.8993002 0.9028465 0.9897331 1.0030494 1.0876182 1.1163941 1.1420420 1.1761317 1.2794183 1.2949130 1.3410318 1.3712513 1.4056969 1.5238293 1.6441151 1.7005147 1.7155992 1.7576505 1.7738291 1.7828824 1.8055368 1.8844681 1.9204623 1.9585443 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3313.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.09091 104 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4317688 -3.4304893 -3.4302054 -3.4289376 -3.4267601 -3.4264746 -2.2893643 -2.2893026 -2.2887237 -2.2886119 -2.2872674 -2.2871541 -2.2869676 -2.2868951 -2.2853962 -2.2853103 -0.4186617 -0.3982844 0.0791229 0.0892738 0.1493454 0.1894856 0.2633508 0.2750701 0.3505078 0.3623798 0.3648654 0.3787519 0.4008740 0.4037801 0.4542774 0.4619351 0.5302576 0.5531697 0.8179709 0.8764674 0.8882712 0.9145806 0.9928565 1.0125977 1.0782995 1.1100429 1.1519552 1.2003933 1.2423851 1.2959353 1.3561616 1.3993252 1.4263003 1.5203674 1.6271830 1.6570856 1.7219529 1.7458494 1.7518337 1.7968594 1.8191174 1.9033014 1.9215535 1.9576694 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.18182 105 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4317683 -3.4304896 -3.4302056 -3.4289383 -3.4267596 -3.4264735 -2.2893758 -2.2893230 -2.2886797 -2.2886620 -2.2872280 -2.2871209 -2.2869532 -2.2868890 -2.2853325 -2.2853232 -0.4171384 -0.3992061 0.0648919 0.0772769 0.1693588 0.2010747 0.2623594 0.2757594 0.3502691 0.3613252 0.3634355 0.3783148 0.4009273 0.4037774 0.4594343 0.4735782 0.5339341 0.5534311 0.7780819 0.8368453 0.8936347 0.9242604 0.9988269 1.0114338 1.0780104 1.1095477 1.1765470 1.2087209 1.2339849 1.2879667 1.3983418 1.4305372 1.4762427 1.5178125 1.5762787 1.6269839 1.6688660 1.7008455 1.7671602 1.7904496 1.8279142 1.9323870 1.9560080 1.9709228 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.27273 106 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4317684 -3.4304897 -3.4302049 -3.4289394 -3.4267600 -3.4264728 -2.2893779 -2.2893152 -2.2886962 -2.2886750 -2.2872266 -2.2871720 -2.2869247 -2.2868905 -2.2853371 -2.2852883 -0.4147933 -0.4007631 0.0524790 0.0640091 0.1901952 0.2130627 0.2610796 0.2765314 0.3499512 0.3599271 0.3615029 0.3778260 0.4009890 0.4037745 0.4699625 0.4876530 0.5401062 0.5537263 0.7386561 0.7916375 0.9004176 0.9305031 0.9777392 1.0065409 1.0896007 1.1291351 1.1734101 1.2109291 1.2626120 1.3289066 1.4048465 1.4707965 1.4827542 1.5115071 1.5834815 1.5900167 1.6302680 1.6617159 1.7458421 1.7710439 1.8521727 1.9664764 1.9833908 1.9992443 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) : 0.0 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6138.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3273.693 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.36364 107 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4317681 -3.4304897 -3.4302062 -3.4289397 -3.4267582 -3.4264725 -2.2893571 -2.2893225 -2.2886974 -2.2886635 -2.2872261 -2.2871859 -2.2869189 -2.2868951 -2.2852442 -2.2852120 -0.4118920 -0.4029390 0.0442945 0.0529365 0.2077563 0.2215302 0.2597492 0.2771975 0.3496468 0.3584841 0.3597961 0.3774454 0.4010609 0.4037726 0.4839093 0.4995107 0.5474952 0.5547469 0.7081516 0.7493169 0.9089506 0.9338259 0.9616867 0.9872269 1.1023336 1.1279661 1.1845389 1.2400119 1.3051126 1.3750551 1.3974154 1.4451923 1.4625132 1.5119067 1.5509408 1.5912580 1.6457198 1.6793227 1.7235208 1.7567453 1.8854400 1.9441236 1.9697077 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6138.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3273.693 Mflops Seclr4(Backtransform (CPU)) : 0.010 370.513 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.44444 0.45455 108 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4317663 -3.4304901 -3.4302056 -3.4289397 -3.4267600 -3.4264713 -2.2893317 -2.2893110 -2.2887012 -2.2886769 -2.2872072 -2.2871923 -2.2868960 -2.2868775 -2.2852952 -2.2852202 -0.4087672 -0.4056325 0.0408034 0.0462493 0.2194879 0.2241964 0.2587534 0.2776107 0.3494568 0.3574562 0.3588811 0.3772422 0.4011121 0.4037641 0.4965544 0.5041472 0.5504684 0.5584987 0.6950439 0.7184231 0.9189402 0.9291142 0.9597181 0.9701373 1.1062026 1.1158306 1.2154849 1.2716650 1.3257854 1.3690157 1.4194890 1.4378696 1.4558526 1.4780415 1.5163513 1.5693817 1.6963060 1.7188054 1.7279779 1.7527247 1.8855307 1.9048527 1.9410658 1.9644571 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6027.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3214.768 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.00000 109 MATRIX SIZE 494 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4311395 -3.4311395 -3.4295596 -3.4295596 -3.4266163 -3.4266163 -2.2892642 -2.2892642 -2.2886270 -2.2886270 -2.2872070 -2.2872070 -2.2869008 -2.2869008 -2.2853327 -2.2853327 -0.4072420 -0.4072420 0.0864554 0.0864554 0.1630884 0.1630884 0.2694691 0.2694691 0.3623664 0.3623664 0.3677637 0.3677637 0.3995369 0.3995369 0.4532268 0.4532268 0.5409560 0.5409560 0.8696169 0.8696169 0.8994024 0.8994024 0.9881040 0.9881040 1.1131675 1.1131675 1.1407788 1.1407788 1.2988830 1.2988830 1.3408166 1.3408166 1.4978780 1.4978780 1.6585836 1.6585836 1.7445954 1.7445954 1.7601473 1.7601473 1.8670496 1.8670496 1.9160143 1.9160143 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.09091 110 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4311401 -3.4311401 -3.4295598 -3.4295598 -3.4266171 -3.4266171 -2.2893137 -2.2893137 -2.2886273 -2.2886273 -2.2872022 -2.2872022 -2.2869210 -2.2869210 -2.2853603 -2.2853603 -0.4070957 -0.4070957 0.0803332 0.0803332 0.1702360 0.1702360 0.2693941 0.2693941 0.3622167 0.3622167 0.3672873 0.3672873 0.3995345 0.3995345 0.4562339 0.4562339 0.5416913 0.5416913 0.8472452 0.8472452 0.9044813 0.9044813 1.0013047 1.0013047 1.0898421 1.0898421 1.1709935 1.1709935 1.2659772 1.2659772 1.3852401 1.3852401 1.4999335 1.4999335 1.6392842 1.6392842 1.7067176 1.7067176 1.7794550 1.7794550 1.8835577 1.8835577 1.9122684 1.9122684 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4166.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.18182 111 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4311408 -3.4311408 -3.4295605 -3.4295605 -3.4266165 -3.4266165 -2.2893336 -2.2893336 -2.2886520 -2.2886520 -2.2871939 -2.2871939 -2.2869412 -2.2869412 -2.2853114 -2.2853114 -0.4067015 -0.4067015 0.0673954 0.0673954 0.1859317 0.1859317 0.2691794 0.2691794 0.3617504 0.3617504 0.3661057 0.3661057 0.3995322 0.3995322 0.4649175 0.4649175 0.5438221 0.5438221 0.8058364 0.8058364 0.9103361 0.9103361 1.0092214 1.0092214 1.0855664 1.0855664 1.1920946 1.1920946 1.2543774 1.2543774 1.4436014 1.4436014 1.5105460 1.5105460 1.5926267 1.5926267 1.6661173 1.6661173 1.7629463 1.7629463 1.9002301 1.9002301 1.9499832 1.9499832 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.27273 112 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4311414 -3.4311414 -3.4295603 -3.4295603 -3.4266160 -3.4266160 -2.2893233 -2.2893233 -2.2886689 -2.2886689 -2.2872130 -2.2872130 -2.2869055 -2.2869055 -2.2852834 -2.2852834 -0.4061815 -0.4061815 0.0543868 0.0543868 0.2025713 0.2025713 0.2688379 0.2688379 0.3609371 0.3609371 0.3648003 0.3648003 0.3995252 0.3995252 0.4779670 0.4779670 0.5471954 0.5471954 0.7623690 0.7623690 0.9166070 0.9166070 0.9917244 0.9917244 1.1079473 1.1079473 1.1858550 1.1858550 1.2942891 1.2942891 1.4654155 1.4654155 1.5265486 1.5265486 1.5730811 1.5730811 1.6252129 1.6252129 1.7283971 1.7283971 1.9240136 1.9240136 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.36364 113 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4311414 -3.4311414 -3.4295608 -3.4295608 -3.4266155 -3.4266155 -2.2893280 -2.2893280 -2.2886782 -2.2886782 -2.2872187 -2.2872187 -2.2869199 -2.2869199 -2.2852357 -2.2852357 -0.4057004 -0.4057004 0.0445437 0.0445437 0.2157954 0.2157954 0.2684269 0.2684269 0.3599148 0.3599148 0.3638826 0.3638826 0.3995268 0.3995268 0.4921549 0.4921549 0.5515985 0.5515985 0.7245147 0.7245147 0.9235854 0.9235854 0.9721776 0.9721776 1.1113809 1.1113809 1.2096929 1.2096929 1.3391135 1.3391135 1.4439100 1.4439100 1.5102650 1.5102650 1.5660412 1.5660412 1.6507908 1.6507908 1.7015513 1.7015513 1.9453089 1.9453089 1.9765430 1.9765430 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4116.866 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.50000 0.45455 114 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4311408 -3.4311408 -3.4295606 -3.4295606 -3.4266161 -3.4266161 -2.2893184 -2.2893184 -2.2886782 -2.2886782 -2.2872228 -2.2872228 -2.2868830 -2.2868830 -2.2852904 -2.2852904 -0.4054131 -0.4054131 0.0393223 0.0393223 0.2230704 0.2230704 0.2681128 0.2681128 0.3591658 0.3591658 0.3634626 0.3634626 0.3995242 0.3995242 0.5017984 0.5017984 0.5557112 0.5557112 0.7008528 0.7008528 0.9296577 0.9296577 0.9594177 0.9594177 1.1051060 1.1051060 1.2465082 1.2465082 1.3499516 1.3499516 1.4444574 1.4444574 1.4928340 1.4928340 1.5294398 1.5294398 1.6870360 1.6870360 1.7193332 1.7193332 1.8971537 1.8971537 1.9705244 1.9705244 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5918.539 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3156.554 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.00000 115 MATRIX SIZE 491 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4341807 -3.4331025 -3.4275821 -3.4273635 -3.4265464 -3.4258870 -2.2897028 -2.2894696 -2.2886688 -2.2886207 -2.2871663 -2.2870756 -2.2869041 -2.2867763 -2.2855215 -2.2855040 -0.4858624 -0.3936168 0.0309644 0.2081221 0.2104948 0.2366614 0.2448729 0.2733243 0.2932928 0.3519462 0.3866512 0.3980305 0.4412359 0.4515546 0.5001536 0.5095256 0.5546680 0.5635398 0.7718055 0.8291965 0.8312463 0.8693811 0.9029608 0.9430687 1.1502027 1.1694290 1.1834198 1.2448246 1.2544411 1.2711199 1.3799158 1.4314327 1.4585307 1.5041261 1.5112294 1.5404820 1.6183470 1.6898933 1.6952258 1.7498727 1.7826975 1.8202752 1.8455925 1.9208232 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6064.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2695.275 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.09091 116 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4341818 -3.4331025 -3.4275823 -3.4273632 -3.4265473 -3.4258878 -2.2897078 -2.2894775 -2.2886983 -2.2886676 -2.2871639 -2.2871540 -2.2869048 -2.2868186 -2.2855134 -2.2854611 -0.4844002 -0.3961179 0.0348722 0.2007449 0.2130486 0.2315903 0.2508868 0.2772068 0.2933554 0.3526176 0.3859009 0.3981413 0.4414261 0.4515296 0.5000880 0.5005774 0.5586605 0.5615342 0.7699888 0.8341386 0.8394266 0.8691933 0.9036755 0.9426299 1.1126821 1.1596964 1.2156844 1.2453338 1.2557301 1.2922494 1.3699190 1.4150422 1.4490141 1.5055755 1.5392275 1.5448761 1.6180022 1.6459237 1.7279081 1.7465430 1.7730290 1.8365600 1.8557994 1.9163867 1.9905958 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 11982.316 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2662.737 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.18182 117 MATRIX SIZE 493 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4341805 -3.4331000 -3.4275822 -3.4273629 -3.4265467 -3.4258861 -2.2896850 -2.2894655 -2.2887061 -2.2886565 -2.2871243 -2.2870963 -2.2868865 -2.2868019 -2.2855538 -2.2853882 -0.4800663 -0.4031813 0.0460433 0.1879188 0.2131948 0.2250946 0.2600055 0.2863376 0.2938477 0.3547370 0.3837840 0.3984409 0.4420457 0.4514605 0.4849698 0.4998676 0.5463956 0.5691330 0.7723583 0.8440378 0.8578702 0.8718568 0.9047044 0.9424833 1.0611032 1.1530428 1.2183704 1.2401573 1.2902718 1.3260563 1.3367391 1.4213825 1.4445804 1.5061951 1.5295734 1.5712315 1.6090838 1.6302041 1.7318666 1.7425396 1.7805201 1.8404011 1.8692410 1.9063170 1.9981670 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6101.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3253.972 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.27273 118 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4341819 -3.4331007 -3.4275831 -3.4273618 -3.4265459 -3.4258863 -2.2896826 -2.2895429 -2.2887241 -2.2887221 -2.2871178 -2.2870803 -2.2869128 -2.2868217 -2.2855510 -2.2853558 -0.4730274 -0.4136829 0.0630181 0.1715558 0.2117771 0.2198780 0.2688389 0.2921172 0.2992469 0.3585319 0.3807159 0.3988297 0.4430655 0.4513158 0.4716152 0.4992332 0.5317897 0.5671063 0.7884461 0.8538254 0.8620229 0.8934739 0.9035716 0.9474914 1.0118149 1.1439969 1.2111551 1.2331275 1.2795961 1.3226028 1.3874674 1.4460456 1.4572051 1.5055574 1.5155598 1.5342410 1.6025565 1.6712817 1.7161984 1.7342601 1.7978229 1.8137371 1.8559894 1.9360037 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 5954.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 3969.850 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.148 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.36364 119 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4341815 -3.4330994 -3.4275822 -3.4273618 -3.4265471 -3.4258820 -2.2896564 -2.2895517 -2.2887175 -2.2886384 -2.2870529 -2.2869929 -2.2869046 -2.2868264 -2.2853772 -2.2853141 -0.4635754 -0.4262117 0.0838328 0.1523254 0.2101182 0.2163090 0.2759727 0.2926556 0.3078926 0.3637615 0.3773946 0.3992050 0.4443534 0.4510786 0.4627375 0.4978118 0.5198781 0.5581206 0.8174600 0.8605799 0.8632285 0.8993514 0.9104148 0.9636465 0.9682875 1.1433600 1.1649151 1.2325742 1.2830128 1.3307301 1.4282110 1.4380222 1.4800956 1.4971947 1.5176049 1.5480851 1.6056311 1.6420802 1.7106795 1.7612711 1.7634218 1.8090499 1.8597825 1.9761342 1.9915440 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 5954.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3175.880 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 0.45455 120 MATRIX SIZE 492 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4341814 -3.4330991 -3.4275820 -3.4273645 -3.4265487 -3.4258805 -2.2896523 -2.2896218 -2.2886789 -2.2886421 -2.2870728 -2.2869466 -2.2869402 -2.2869010 -2.2853572 -2.2853038 -0.4521587 -0.4394131 0.1060199 0.1313143 0.2090749 0.2145021 0.2800196 0.2927574 0.3127498 0.3686939 0.3744387 0.3994284 0.4454288 0.4507753 0.4584383 0.4959068 0.5139697 0.5504658 0.8459513 0.8594270 0.8786561 0.8947801 0.9149678 0.9176380 0.9965838 1.1259103 1.1496548 1.2136822 1.3133784 1.3415593 1.3928919 1.4484411 1.4721795 1.5176248 1.5401243 1.5985965 1.6078018 1.6169967 1.6800855 1.6998195 1.8119668 1.8177006 1.8840147 1.9320534 1.9413624 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12202.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3253.972 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.174 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.00000 121 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4341734 -3.4325979 -3.4280817 -3.4273042 -3.4265651 -3.4259442 -2.2897031 -2.2894478 -2.2887049 -2.2886832 -2.2871871 -2.2871370 -2.2869457 -2.2867959 -2.2855130 -2.2854819 -0.4783861 -0.3912461 0.0415916 0.1960274 0.2071077 0.2205719 0.2381033 0.2691184 0.2981061 0.3537350 0.3743304 0.3998496 0.4358461 0.4464558 0.4984858 0.5138732 0.5274305 0.5589475 0.7943836 0.8074132 0.8443655 0.9003121 0.9341717 0.9761389 1.1177956 1.1593638 1.1713579 1.2133209 1.2557225 1.3019395 1.3721955 1.4217876 1.4400252 1.5078222 1.5167949 1.5556911 1.5973557 1.6732818 1.7192439 1.7937530 1.8030610 1.8496649 1.8948545 1.9447827 1.9986369 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.09091 122 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341727 -3.4325971 -3.4280821 -3.4273040 -3.4265658 -3.4259437 -2.2896978 -2.2894853 -2.2887252 -2.2886788 -2.2871818 -2.2871411 -2.2869246 -2.2868037 -2.2855039 -2.2854566 -0.4769792 -0.3935487 0.0448971 0.1903982 0.2068688 0.2221573 0.2389150 0.2729011 0.2981494 0.3541568 0.3739030 0.3999726 0.4359354 0.4463923 0.4980936 0.5003556 0.5360643 0.5594978 0.7834412 0.8235025 0.8482766 0.9005331 0.9329408 0.9748086 1.1093505 1.1234465 1.1899559 1.2289593 1.2685826 1.3028594 1.3668538 1.4033242 1.4482218 1.4965184 1.5327750 1.5706493 1.5968269 1.6669327 1.7280877 1.7724726 1.8023062 1.8553170 1.8967089 1.9532459 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6101.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3253.972 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.18182 123 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341729 -3.4325945 -3.4280821 -3.4273043 -3.4265650 -3.4259426 -2.2896774 -2.2894891 -2.2887153 -2.2886376 -2.2871710 -2.2871126 -2.2868706 -2.2868093 -2.2855419 -2.2854058 -0.4728133 -0.4000761 0.0543516 0.1780884 0.2060397 0.2220517 0.2433038 0.2819785 0.2983514 0.3555184 0.3727766 0.4003435 0.4362407 0.4462335 0.4838786 0.4966566 0.5338392 0.5654753 0.7755317 0.8500420 0.8571044 0.9011363 0.9298800 0.9711227 1.0637565 1.1158444 1.1970960 1.2349713 1.2770635 1.3208512 1.3645331 1.4118512 1.4293358 1.5171281 1.5282572 1.5744635 1.6181576 1.6526818 1.7429431 1.7556384 1.7903829 1.8450892 1.9051147 1.9495621 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) : 0.0 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)) : 0.020 6138.174 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3273.693 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.27273 124 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341734 -3.4325946 -3.4280820 -3.4273042 -3.4265659 -3.4259414 -2.2896780 -2.2895485 -2.2887416 -2.2886456 -2.2871317 -2.2870818 -2.2868745 -2.2868583 -2.2855362 -2.2853744 -0.4660585 -0.4098420 0.0687359 0.1627006 0.2049201 0.2197033 0.2498584 0.2920004 0.2991898 0.3580448 0.3713228 0.4009129 0.4367225 0.4459395 0.4713590 0.4933243 0.5251755 0.5673017 0.7815080 0.8645723 0.8791010 0.9035542 0.9262397 0.9652857 1.0227601 1.1103446 1.1940028 1.2105996 1.2794284 1.3297884 1.3948148 1.4331300 1.4555517 1.4981913 1.5246404 1.5693564 1.6321673 1.6603206 1.7265481 1.7439667 1.7882157 1.8379537 1.9139110 1.9364067 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12055.378 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2678.973 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.36364 125 MATRIX SIZE 494 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341731 -3.4325946 -3.4280811 -3.4273024 -3.4265655 -3.4259393 -2.2896649 -2.2895587 -2.2887181 -2.2886433 -2.2870761 -2.2870173 -2.2869344 -2.2868666 -2.2853833 -2.2853232 -0.4570127 -0.4215768 0.0864372 0.1452364 0.2039043 0.2173885 0.2556530 0.2966019 0.3036328 0.3615305 0.3700159 0.4016167 0.4373551 0.4455435 0.4636283 0.4879869 0.5190728 0.5612674 0.8031524 0.8712790 0.8854484 0.9150158 0.9217779 0.9574558 1.0043571 1.1116462 1.1439045 1.2019005 1.2953777 1.3404163 1.4092546 1.4527783 1.4934988 1.4975806 1.5134169 1.5838165 1.6218012 1.6764324 1.6813173 1.7341774 1.7927102 1.8223200 1.9220902 1.9694687 1.9933897 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12350.599 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.206 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.16667 0.45455 126 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341738 -3.4325948 -3.4280817 -3.4273053 -3.4265673 -3.4259387 -2.2896482 -2.2896243 -2.2887176 -2.2886760 -2.2871157 -2.2870082 -2.2869795 -2.2869342 -2.2853832 -2.2853623 -0.4461300 -0.4340256 0.1056211 0.1264833 0.2032973 0.2160751 0.2589971 0.2971963 0.3079376 0.3643766 0.3692225 0.4021589 0.4378509 0.4452034 0.4601989 0.4835405 0.5167489 0.5546062 0.8347836 0.8657715 0.8783119 0.9100044 0.9217689 0.9559642 1.0176883 1.1005100 1.1194690 1.1811527 1.3295427 1.3490361 1.4028105 1.4235014 1.5042333 1.5244953 1.5580156 1.5883708 1.6281747 1.6494941 1.6584896 1.7147855 1.7889761 1.8224539 1.9487365 1.9549155 1.9932693 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) : 0.0 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)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.00000 127 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4340474 -3.4320235 -3.4286547 -3.4272254 -3.4266981 -3.4260198 -2.2896158 -2.2895592 -2.2888012 -2.2886498 -2.2872324 -2.2871291 -2.2869412 -2.2867905 -2.2855131 -2.2854856 -0.4683639 -0.3887561 0.0561218 0.1763622 0.1787568 0.2169120 0.2409670 0.2691483 0.3050204 0.3557868 0.3644308 0.4000114 0.4291922 0.4393551 0.4967475 0.5018484 0.5099203 0.5570016 0.7929299 0.8125141 0.8574256 0.9240609 0.9924827 0.9975967 1.0862197 1.1255041 1.1758171 1.1977666 1.2636607 1.3271885 1.3458036 1.3934500 1.4346239 1.5027016 1.5374828 1.5831463 1.5948721 1.6532370 1.7701277 1.8083291 1.8601528 1.8607175 1.9474218 1.9536357 1.9676525 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) : 0.0 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)) : 0.010 12575.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2794.478 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.09091 128 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4340486 -3.4320232 -3.4286540 -3.4272245 -3.4266985 -3.4260203 -2.2896328 -2.2895550 -2.2888006 -2.2886213 -2.2872646 -2.2871228 -2.2869104 -2.2868372 -2.2855132 -2.2854364 -0.4670415 -0.3907779 0.0583008 0.1700744 0.1826313 0.2182367 0.2396851 0.2723753 0.3050385 0.3556608 0.3645246 0.4002018 0.4292431 0.4392676 0.4883239 0.4961843 0.5225877 0.5565379 0.7791074 0.8307472 0.8595993 0.9214510 0.9898218 0.9949892 1.0726477 1.1253786 1.1837273 1.1995204 1.2749079 1.3021536 1.3527436 1.4143954 1.4416304 1.4767529 1.5245636 1.6057463 1.6177535 1.6589944 1.7640719 1.7868415 1.8212885 1.8769507 1.9590397 1.9771654 1.9789917 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3313.373 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.18182 129 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4340481 -3.4320231 -3.4286539 -3.4272235 -3.4266975 -3.4260197 -2.2896291 -2.2895457 -2.2888102 -2.2886419 -2.2872336 -2.2870808 -2.2869164 -2.2868088 -2.2855056 -2.2854063 -0.4631313 -0.3965425 0.0645786 0.1592682 0.1874857 0.2204582 0.2375968 0.2801651 0.3050815 0.3555051 0.3646929 0.4007644 0.4294085 0.4390124 0.4749525 0.4941049 0.5287855 0.5598330 0.7646375 0.8589507 0.8657506 0.9150527 0.9816030 0.9862883 1.0521271 1.1214219 1.1893773 1.2024104 1.2699909 1.3033059 1.3734614 1.4124640 1.4437207 1.4853810 1.5188594 1.6245962 1.6358678 1.6837666 1.7505273 1.7522755 1.7933339 1.8729034 1.9680036 1.9749175 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12350.599 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.27273 130 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4340483 -3.4320231 -3.4286522 -3.4272237 -3.4266976 -3.4260186 -2.2896105 -2.2895064 -2.2887885 -2.2886567 -2.2871703 -2.2870355 -2.2869610 -2.2868642 -2.2855234 -2.2853600 -0.4568083 -0.4052468 0.0742893 0.1458759 0.1928209 0.2212748 0.2368330 0.2893931 0.3050961 0.3558673 0.3647586 0.4016727 0.4296371 0.4386417 0.4666019 0.4897416 0.5254604 0.5647203 0.7614682 0.8711666 0.8831859 0.9121982 0.9591725 0.9845382 1.0445927 1.1110078 1.1619265 1.2044874 1.2829471 1.3127587 1.3692078 1.4328438 1.4559533 1.5022790 1.5383492 1.6213851 1.6448307 1.6882824 1.6987088 1.7662704 1.8062986 1.8599811 1.9322769 1.9746007 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) : 0.0 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)) : 0.010 12276.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2728.077 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.36364 131 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4340476 -3.4320233 -3.4286526 -3.4272229 -3.4266981 -3.4260164 -2.2896063 -2.2895104 -2.2887809 -2.2886679 -2.2871209 -2.2870183 -2.2869642 -2.2868779 -2.2853634 -2.2853199 -0.4483785 -0.4158196 0.0865935 0.1310660 0.1975019 0.2208545 0.2372724 0.2973359 0.3049655 0.3570991 0.3645060 0.4027547 0.4299176 0.4382784 0.4637557 0.4830333 0.5219121 0.5629015 0.7744230 0.8677868 0.8815224 0.9176456 0.9566425 0.9847302 1.0485794 1.1046570 1.1183521 1.1910883 1.3013346 1.3284665 1.3721034 1.4299630 1.5005119 1.5194733 1.5407330 1.6302637 1.6497234 1.6676848 1.6901765 1.7450201 1.8214920 1.8346071 1.9295929 1.9815328 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.22222 0.45455 132 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4340475 -3.4320240 -3.4286514 -3.4272237 -3.4266982 -3.4260161 -2.2895832 -2.2895552 -2.2887260 -2.2886187 -2.2870869 -2.2870259 -2.2869807 -2.2869464 -2.2853671 -2.2853319 -0.4383036 -0.4271491 0.1006564 0.1157462 0.2001845 0.2204241 0.2377756 0.3022698 0.3043657 0.3585460 0.3639799 0.4035288 0.4301396 0.4380752 0.4652202 0.4763843 0.5206160 0.5582127 0.7994787 0.8397951 0.8859892 0.9106104 0.9773544 0.9856531 1.0595511 1.0817849 1.1083868 1.1635053 1.3201325 1.3439456 1.3770250 1.4304309 1.4882718 1.5261788 1.5892113 1.6170291 1.6438895 1.6904532 1.7004345 1.7147032 1.7867459 1.8068985 1.9761026 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) : 0.0 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)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3393.694 Mflops Seclr4(Backtransform (CPU)) : 0.010 385.839 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.00000 133 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4338104 -3.4314024 -3.4292776 -3.4271249 -3.4269404 -3.4261156 -2.2895562 -2.2895172 -2.2888231 -2.2886181 -2.2872980 -2.2871028 -2.2869263 -2.2868609 -2.2854610 -2.2853607 -0.4562830 -0.3869630 0.0741258 0.1459189 0.1539088 0.2173367 0.2447827 0.2697530 0.3138951 0.3574651 0.3578450 0.3970490 0.4229444 0.4307700 0.4825249 0.4906606 0.5038176 0.5536118 0.7914180 0.8278634 0.8708015 0.9468160 0.9944508 1.0398823 1.0577859 1.1177389 1.1527584 1.2418042 1.2789679 1.3069365 1.3182777 1.3538503 1.4679025 1.5071418 1.5507641 1.5790112 1.5951900 1.7060832 1.8083368 1.8109175 1.8693014 1.9054403 1.9356507 1.9554723 1.9930978 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) : 0.0 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)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.09091 134 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4338092 -3.4314018 -3.4292792 -3.4271257 -3.4269391 -3.4261151 -2.2895393 -2.2895138 -2.2888083 -2.2886468 -2.2872743 -2.2870966 -2.2869540 -2.2868044 -2.2854921 -2.2853815 -0.4550816 -0.3886262 0.0738947 0.1445630 0.1556605 0.2184949 0.2433397 0.2722641 0.3138616 0.3556217 0.3595205 0.3972471 0.4230094 0.4306796 0.4738709 0.4926050 0.5128837 0.5524682 0.7764298 0.8455746 0.8722382 0.9396142 0.9935792 1.0130312 1.0736660 1.1240160 1.1656935 1.2263626 1.2663390 1.2914728 1.3440347 1.3838015 1.4485668 1.4985000 1.5284283 1.6048564 1.6338393 1.7040852 1.7766245 1.8097349 1.8342381 1.9275584 1.9343249 1.9888747 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.18182 135 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4338088 -3.4314008 -3.4292788 -3.4271259 -3.4269397 -3.4261144 -2.2895300 -2.2894808 -2.2888017 -2.2886808 -2.2872698 -2.2870384 -2.2869780 -2.2868448 -2.2854795 -2.2853839 -0.4515369 -0.3934022 0.0740519 0.1365453 0.1649108 0.2206514 0.2401832 0.2783908 0.3137320 0.3539703 0.3608066 0.3978090 0.4230973 0.4304381 0.4650365 0.4917259 0.5259740 0.5520996 0.7558358 0.8673853 0.8803463 0.9259369 0.9728911 0.9990465 1.0820408 1.1275124 1.1938622 1.2042473 1.2444656 1.2951897 1.3754591 1.3964588 1.4515378 1.4664409 1.5474079 1.6472465 1.6634510 1.6902240 1.7421895 1.7961103 1.8095379 1.9194478 1.9391118 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.27273 136 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4338083 -3.4314021 -3.4292777 -3.4271253 -3.4269397 -3.4261129 -2.2895443 -2.2894787 -2.2887917 -2.2886548 -2.2872123 -2.2870235 -2.2869824 -2.2868572 -2.2854219 -2.2853317 -0.4458306 -0.4007057 0.0760718 0.1247563 0.1784280 0.2219249 0.2364680 0.2858716 0.3134165 0.3531854 0.3611920 0.3986632 0.4231705 0.4301931 0.4614751 0.4888713 0.5288949 0.5580240 0.7433163 0.8659688 0.8884245 0.9246621 0.9536350 1.0003078 1.0865608 1.1081788 1.1801918 1.2148001 1.2663802 1.2968176 1.3479245 1.4052879 1.4675635 1.5101574 1.5768936 1.6215844 1.6464180 1.7181718 1.7336113 1.7875359 1.8215634 1.8950634 1.9242756 1.9865787 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3313.373 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.36364 137 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4338092 -3.4314025 -3.4292768 -3.4271242 -3.4269395 -3.4261127 -2.2895505 -2.2894674 -2.2887966 -2.2886751 -2.2872096 -2.2870363 -2.2869575 -2.2868776 -2.2853443 -2.2853218 -0.4382756 -0.4097132 0.0807758 0.1120992 0.1922764 0.2221402 0.2319827 0.2926260 0.3128538 0.3535564 0.3605817 0.3995561 0.4232182 0.4300631 0.4634130 0.4840325 0.5266024 0.5620626 0.7459996 0.8402444 0.8924182 0.9195811 0.9663014 1.0061535 1.0844973 1.0932579 1.1616447 1.2037848 1.2901147 1.3117433 1.3406375 1.4001919 1.5091490 1.5225435 1.5822202 1.6263657 1.6378589 1.7219553 1.7472789 1.7750671 1.8122795 1.8785536 1.9145900 1.9741397 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.27778 0.45455 138 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4338088 -3.4314043 -3.4292776 -3.4271250 -3.4269398 -3.4261118 -2.2895573 -2.2894981 -2.2888019 -2.2887062 -2.2871401 -2.2870621 -2.2869884 -2.2869259 -2.2853726 -2.2853154 -0.4293399 -0.4195059 0.0877878 0.1007442 0.2024588 0.2224075 0.2269665 0.2967241 0.3122716 0.3545904 0.3594773 0.4001348 0.4232790 0.4299936 0.4692077 0.4775910 0.5251207 0.5611348 0.7625700 0.8091445 0.8994685 0.9109916 0.9850852 1.0019040 1.0836003 1.1048720 1.1362571 1.1846313 1.2967843 1.3138775 1.3671719 1.4292870 1.4731013 1.4964999 1.6324177 1.6617151 1.6738899 1.7006251 1.7185465 1.7494673 1.8050346 1.8369476 1.9601544 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2861.947 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.00000 139 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4334635 -3.4307513 -3.4299376 -3.4272838 -3.4270129 -3.4262259 -2.2894660 -2.2894514 -2.2888074 -2.2886707 -2.2873292 -2.2870778 -2.2869987 -2.2868547 -2.2854387 -2.2853936 -0.4428234 -0.3868298 0.0947233 0.1183079 0.1317100 0.2138030 0.2492279 0.2698907 0.3243830 0.3538081 0.3596557 0.3904846 0.4179971 0.4216233 0.4688590 0.4763780 0.5044553 0.5482733 0.8017314 0.8416828 0.8849970 0.9634759 0.9792642 1.0227779 1.0399792 1.1424980 1.1670702 1.2749287 1.2798955 1.2883083 1.3016511 1.3667604 1.4314917 1.5218943 1.5874520 1.5906061 1.6218332 1.7599217 1.7916001 1.8151788 1.8626443 1.9139294 1.9594364 1.9595058 1.9844010 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3413.975 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.09091 140 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4334649 -3.4307510 -3.4299380 -3.4272826 -3.4270120 -3.4262259 -2.2894670 -2.2894616 -2.2888079 -2.2886904 -2.2873093 -2.2870834 -2.2870269 -2.2868363 -2.2854648 -2.2853665 -0.4417898 -0.3880674 0.0873395 0.1220467 0.1349436 0.2155470 0.2479905 0.2716168 0.3243019 0.3533108 0.3598923 0.3905958 0.4179829 0.4215751 0.4627704 0.4827321 0.5090268 0.5474081 0.7831511 0.8586503 0.8872800 0.9486566 0.9825706 0.9944877 1.0682169 1.1529005 1.1666032 1.2426097 1.2519484 1.3210851 1.3422440 1.3715990 1.4136669 1.5115377 1.5735189 1.6036973 1.6634647 1.7251209 1.7996956 1.8141559 1.8425451 1.9119507 1.9599534 1.9785512 1.9996575 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2794.478 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.18182 141 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4334631 -3.4307509 -3.4299363 -3.4272833 -3.4270118 -3.4262245 -2.2894598 -2.2894463 -2.2887854 -2.2886921 -2.2872864 -2.2870519 -2.2869860 -2.2868450 -2.2854490 -2.2853603 -0.4387507 -0.3916544 0.0773710 0.1147493 0.1522231 0.2191472 0.2451025 0.2758736 0.3240280 0.3524203 0.3600803 0.3909184 0.4178254 0.4214918 0.4583768 0.4869451 0.5219999 0.5457557 0.7561017 0.8662673 0.8952153 0.9369479 0.9625366 0.9858190 1.0896886 1.1416469 1.1996093 1.2233544 1.2371598 1.3247544 1.3621912 1.4018123 1.4213936 1.4639466 1.6177478 1.6269631 1.6643491 1.6921771 1.8040201 1.8073320 1.8326424 1.9017435 1.9592872 1.9718465 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6101.197 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3253.972 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.27273 142 MATRIX SIZE 496 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4334625 -3.4307490 -3.4299356 -3.4272830 -3.4270115 -3.4262237 -2.2894444 -2.2893916 -2.2887367 -2.2886818 -2.2872248 -2.2870338 -2.2869657 -2.2868713 -2.2853863 -2.2852868 -0.4338930 -0.3972334 0.0709846 0.1031785 0.1725649 0.2218929 0.2413464 0.2812193 0.3235245 0.3519465 0.3595825 0.3914081 0.4175733 0.4214573 0.4592463 0.4876923 0.5324342 0.5489888 0.7346154 0.8438592 0.8964230 0.9351626 0.9625773 0.9887668 1.0754977 1.1461214 1.2075831 1.2404830 1.2499580 1.3152284 1.3319648 1.3986160 1.4682459 1.4888043 1.5987345 1.6370264 1.6640242 1.7031363 1.7920233 1.8226221 1.8423018 1.8904049 1.9404913 1.9607429 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.36364 143 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4334635 -3.4307512 -3.4299358 -3.4272831 -3.4270107 -3.4262240 -2.2895004 -2.2893960 -2.2887645 -2.2886775 -2.2872274 -2.2871086 -2.2869573 -2.2868942 -2.2853140 -2.2852965 -0.4275323 -0.4042616 0.0689774 0.0916733 0.1916775 0.2223202 0.2366746 0.2862354 0.3228837 0.3523022 0.3582875 0.3918900 0.4174235 0.4213995 0.4643905 0.4866906 0.5322405 0.5585645 0.7260061 0.8089812 0.9001980 0.9244559 0.9687220 1.0005208 1.0686416 1.1526583 1.1907712 1.2536467 1.2753705 1.3036863 1.3219461 1.3935788 1.4820611 1.5320420 1.5935996 1.6011775 1.7009056 1.7490419 1.7589062 1.8170987 1.8407979 1.9087569 1.9289378 1.9395607 1.9628357 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.33333 0.45455 144 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4334635 -3.4307515 -3.4299363 -3.4272829 -3.4270115 -3.4262230 -2.2895079 -2.2894222 -2.2887490 -2.2886742 -2.2871830 -2.2870924 -2.2869833 -2.2869181 -2.2853399 -2.2852789 -0.4201293 -0.4120629 0.0704316 0.0830755 0.2071942 0.2188913 0.2325335 0.2893286 0.3224010 0.3532616 0.3567426 0.3922085 0.4174199 0.4213356 0.4702639 0.4847565 0.5307014 0.5628842 0.7327856 0.7781818 0.9051983 0.9186153 0.9691216 0.9947904 1.1012104 1.1442544 1.1669452 1.2536061 1.2837999 1.2903061 1.3448496 1.4279810 1.4503123 1.4959124 1.6333151 1.6545825 1.7074775 1.7228020 1.7584810 1.7810710 1.8679089 1.9042940 1.9198787 1.9413940 1.9699539 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2828.078 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.00000 145 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4330242 -3.4306092 -3.4300880 -3.4277175 -3.4268868 -3.4263487 -2.2894117 -2.2893930 -2.2886891 -2.2886858 -2.2873206 -2.2871109 -2.2870017 -2.2868922 -2.2854089 -2.2853678 -0.4288740 -0.3892836 0.0985857 0.1073386 0.1222421 0.2042136 0.2540181 0.2689927 0.3359892 0.3536109 0.3611025 0.3817830 0.4130525 0.4130678 0.4597184 0.4628421 0.5086655 0.5410028 0.8204951 0.8542686 0.9000701 0.9596018 0.9626158 0.9856294 1.0513215 1.1382672 1.1904740 1.2266027 1.2955669 1.3192135 1.3325621 1.3948577 1.4212491 1.4930020 1.6160488 1.6345785 1.6906884 1.7223920 1.7578861 1.8045996 1.8753872 1.8822951 1.9485544 1.9814787 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.09091 146 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4330239 -3.4306078 -3.4300889 -3.4277180 -3.4268871 -3.4263490 -2.2893954 -2.2893859 -2.2886962 -2.2886896 -2.2873185 -2.2871176 -2.2869941 -2.2868678 -2.2854170 -2.2853128 -0.4280670 -0.3900536 0.0871173 0.1047866 0.1348399 0.2070421 0.2530959 0.2699812 0.3358541 0.3534296 0.3609639 0.3817541 0.4127202 0.4132175 0.4559219 0.4699335 0.5115096 0.5409114 0.7979024 0.8655916 0.9039744 0.9403609 0.9633842 0.9957391 1.0501111 1.1441285 1.1774369 1.2464999 1.2707750 1.3333785 1.3674005 1.3741457 1.4268247 1.5036906 1.5681935 1.6827776 1.6834580 1.7072447 1.7601923 1.8136540 1.8605888 1.8851279 1.9629157 1.9683405 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2794.478 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.18182 147 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4330228 -3.4306081 -3.4300883 -3.4277184 -3.4268869 -3.4263480 -2.2894108 -2.2893772 -2.2886929 -2.2886876 -2.2873018 -2.2871160 -2.2869677 -2.2868704 -2.2854108 -2.2853156 -0.4257089 -0.3923147 0.0728489 0.0951385 0.1562767 0.2133234 0.2508693 0.2724012 0.3354545 0.3530874 0.3604309 0.3816991 0.4122520 0.4132322 0.4557666 0.4782068 0.5207759 0.5407471 0.7652746 0.8510949 0.9055332 0.9536791 0.9538923 0.9859193 1.0628288 1.1257099 1.2113614 1.2353384 1.2710579 1.3356753 1.3833419 1.4137856 1.4232219 1.4785817 1.5872942 1.6246731 1.7131287 1.7195214 1.7595227 1.8122019 1.8629673 1.8832187 1.9488134 1.9816511 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12500.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2777.778 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.27273 148 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4330212 -3.4306082 -3.4300885 -3.4277175 -3.4268861 -3.4263484 -2.2893942 -2.2893539 -2.2886907 -2.2886703 -2.2872578 -2.2871320 -2.2869693 -2.2868841 -2.2853553 -2.2852925 -0.4219852 -0.3959181 0.0624197 0.0832278 0.1779373 0.2192256 0.2478081 0.2754908 0.3348434 0.3529814 0.3593764 0.3816584 0.4118806 0.4131604 0.4602511 0.4838289 0.5342773 0.5421151 0.7364030 0.8159274 0.9043132 0.9390260 0.9709101 0.9913554 1.0536365 1.1474590 1.2117487 1.2414139 1.2835990 1.3288718 1.3906029 1.4089722 1.4357918 1.4992378 1.5766798 1.6409150 1.6778408 1.7443540 1.7552361 1.8264112 1.8555525 1.8945820 1.9328434 1.9716567 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) : 0.0 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)) : 0.010 12276.347 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2728.077 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.36364 149 MATRIX SIZE 497 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4330212 -3.4306081 -3.4300883 -3.4277175 -3.4268847 -3.4263466 -2.2894161 -2.2893364 -2.2887252 -2.2886980 -2.2872032 -2.2871384 -2.2869306 -2.2868922 -2.2852818 -2.2852476 -0.4171975 -0.4006021 0.0566754 0.0723793 0.1971908 0.2222735 0.2438742 0.2785785 0.3341916 0.3533696 0.3578795 0.3816671 0.4117473 0.4130280 0.4673316 0.4870602 0.5379888 0.5538577 0.7175106 0.7788797 0.9031643 0.9300386 0.9617486 0.9970382 1.0738252 1.1732270 1.1983554 1.2436466 1.2912746 1.3328896 1.3704096 1.4058763 1.4462274 1.5265519 1.5929679 1.6140074 1.7175262 1.7234799 1.7812378 1.8129221 1.8635829 1.9019806 1.9236957 1.9458131 1.9895476 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.38889 0.45455 150 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4330213 -3.4306084 -3.4300877 -3.4277176 -3.4268868 -3.4263457 -2.2894102 -2.2893359 -2.2887235 -2.2886601 -2.2872108 -2.2871466 -2.2869348 -2.2869138 -2.2853027 -2.2852490 -0.4117682 -0.4059734 0.0550855 0.0652193 0.2120519 0.2207281 0.2401731 0.2806088 0.3337571 0.3542090 0.3563345 0.3817010 0.4117777 0.4129032 0.4729425 0.4886416 0.5382195 0.5628347 0.7138700 0.7500667 0.9026826 0.9270211 0.9536546 0.9900582 1.1203731 1.1652415 1.1840488 1.2518065 1.2949246 1.3241860 1.3658107 1.4106990 1.4554129 1.5122999 1.5972848 1.6512534 1.6972972 1.7442346 1.7938652 1.8122525 1.8740479 1.8839675 1.9207743 1.9440639 1.9690810 1.9802094 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.00000 151 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4325005 -3.4312714 -3.4294361 -3.4282317 -3.4267532 -3.4264811 -2.2893630 -2.2893625 -2.2886694 -2.2886637 -2.2873092 -2.2872139 -2.2869198 -2.2869158 -2.2853518 -2.2853344 -0.4155079 -0.3949429 0.0880928 0.0946367 0.1441672 0.1883045 0.2588076 0.2667306 0.3477119 0.3557140 0.3620377 0.3724504 0.4066513 0.4075558 0.4543169 0.4548525 0.5151883 0.5323773 0.8431936 0.8635999 0.9157880 0.9443062 0.9460150 0.9543158 1.0820112 1.1360560 1.1783687 1.1836577 1.3114293 1.3522201 1.3631513 1.4123193 1.4199836 1.5280427 1.6291071 1.6567085 1.6627936 1.7197459 1.7680684 1.7686228 1.8076964 1.9270449 1.9486188 1.9863685 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.09091 152 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4324997 -3.4312711 -3.4294355 -3.4282310 -3.4267522 -3.4264799 -2.2893500 -2.2893214 -2.2886741 -2.2886532 -2.2872893 -2.2871257 -2.2869413 -2.2868721 -2.2853572 -2.2852774 -0.4149980 -0.3952400 0.0813063 0.0901568 0.1526843 0.1925736 0.2582694 0.2671137 0.3475495 0.3556431 0.3617862 0.3722632 0.4066207 0.4074244 0.4533770 0.4601985 0.5172615 0.5331158 0.8179793 0.8593110 0.9185277 0.9376033 0.9497486 0.9816333 1.0599085 1.1172618 1.1839714 1.2274608 1.2864338 1.3398031 1.3866296 1.4161184 1.4499299 1.5250778 1.5823830 1.6331925 1.6896374 1.7191279 1.7653490 1.7941751 1.8118160 1.9300272 1.9465828 1.9680098 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3313.373 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.501 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.18182 153 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4324991 -3.4312734 -3.4294347 -3.4282315 -3.4267540 -3.4264793 -2.2893542 -2.2893217 -2.2886715 -2.2886643 -2.2872814 -2.2871611 -2.2869602 -2.2868808 -2.2853154 -2.2852805 -0.4135263 -0.3961423 0.0685155 0.0795282 0.1704440 0.2023274 0.2568828 0.2679711 0.3470953 0.3555072 0.3610564 0.3717510 0.4064865 0.4071561 0.4568550 0.4685497 0.5238263 0.5352868 0.7814991 0.8273485 0.9162364 0.9417137 0.9732533 0.9949313 1.0466863 1.0907464 1.2191066 1.2460659 1.2771366 1.3333793 1.4079255 1.4471688 1.4739961 1.5104318 1.5622199 1.5906172 1.6754190 1.7365307 1.7578499 1.8073565 1.8313127 1.9293639 1.9509240 1.9653482 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) : 0.0 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)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.27273 154 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4324994 -3.4312731 -3.4294354 -3.4282316 -3.4267536 -3.4264805 -2.2893592 -2.2893233 -2.2886731 -2.2886256 -2.2872554 -2.2871889 -2.2869756 -2.2869349 -2.2853188 -2.2853051 -0.4112599 -0.3976616 0.0569749 0.0675063 0.1893604 0.2124995 0.2548570 0.2689777 0.3464923 0.3555060 0.3599833 0.3710866 0.4063645 0.4069087 0.4639364 0.4770758 0.5350607 0.5390045 0.7471838 0.7886866 0.9127390 0.9336964 0.9763767 0.9975877 1.0547364 1.1160012 1.2118177 1.2347487 1.3052616 1.3699163 1.4018089 1.4333359 1.4753178 1.5121878 1.5717933 1.6168414 1.6643764 1.6911981 1.7636726 1.7880563 1.8541681 1.9433043 1.9621668 1.9832315 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.010 372.006 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.36364 155 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4324982 -3.4312731 -3.4294363 -3.4282317 -3.4267525 -3.4264786 -2.2893522 -2.2893300 -2.2886718 -2.2886330 -2.2872384 -2.2871906 -2.2869438 -2.2869189 -2.2852401 -2.2852380 -0.4084556 -0.3997783 0.0491957 0.0573729 0.2056762 0.2196874 0.2522006 0.2700276 0.3459329 0.3557602 0.3587585 0.3705175 0.4063252 0.4067414 0.4720023 0.4836348 0.5429670 0.5499164 0.7202754 0.7527666 0.9063539 0.9241524 0.9660182 0.9893332 1.0963505 1.1559175 1.1997231 1.2193440 1.3121681 1.3698815 1.4078537 1.4300333 1.4717011 1.5136817 1.6020552 1.6291514 1.6700693 1.6945781 1.7422945 1.7658662 1.8831988 1.9416366 1.9564457 1.9842355 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6027.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3214.768 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.44444 0.45455 156 MATRIX SIZE 494 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4324972 -3.4312722 -3.4294353 -3.4282317 -3.4267533 -3.4264777 -2.2893210 -2.2892669 -2.2886575 -2.2886180 -2.2871996 -2.2871845 -2.2869189 -2.2869096 -2.2852549 -2.2852015 -0.4054361 -0.4023886 0.0457350 0.0513041 0.2168531 0.2220338 0.2497174 0.2708040 0.3456033 0.3562925 0.3576424 0.3701981 0.4063503 0.4066449 0.4773163 0.4872534 0.5470953 0.5603695 0.7072489 0.7273464 0.9018078 0.9166921 0.9615467 0.9838400 1.1420028 1.1719212 1.1853327 1.2302540 1.2902174 1.3276289 1.4311773 1.4604407 1.4750151 1.5247242 1.5679137 1.6144897 1.7131855 1.7271807 1.7379147 1.7640080 1.8895642 1.9056379 1.9401765 1.9570239 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4116.866 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.00000 157 MATRIX SIZE 498 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4319085 -3.4319085 -3.4288096 -3.4288096 -3.4266162 -3.4266162 -2.2893054 -2.2893054 -2.2886404 -2.2886404 -2.2872461 -2.2872461 -2.2869148 -2.2869148 -2.2853235 -2.2853235 -0.4038680 -0.4038680 0.0870703 0.0870703 0.1675192 0.1675192 0.2632041 0.2632041 0.3561401 0.3561401 0.3641965 0.3641965 0.4045186 0.4045186 0.4524982 0.4524982 0.5234019 0.5234019 0.8614177 0.8614177 0.9311868 0.9311868 0.9379543 0.9379543 1.1174847 1.1174847 1.1673411 1.1673411 1.3333308 1.3333308 1.3871894 1.3871894 1.5030818 1.5030818 1.6416668 1.6416668 1.6816726 1.6816726 1.7509497 1.7509497 1.8705709 1.8705709 1.9759324 1.9759324 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.09091 158 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4319093 -3.4319093 -3.4288095 -3.4288095 -3.4266164 -3.4266164 -2.2893329 -2.2893329 -2.2886582 -2.2886582 -2.2872511 -2.2872511 -2.2869080 -2.2869080 -2.2853510 -2.2853510 -0.4037298 -0.4037298 0.0818122 0.0818122 0.1735605 0.1735605 0.2630889 0.2630889 0.3560577 0.3560577 0.3638914 0.3638914 0.4044518 0.4044518 0.4548029 0.4548029 0.5248492 0.5248492 0.8402820 0.8402820 0.9305902 0.9305902 0.9596504 0.9596504 1.0864847 1.0864847 1.2020412 1.2020412 1.3100088 1.3100088 1.4188360 1.4188360 1.5053471 1.5053471 1.6035261 1.6035261 1.6869103 1.6869103 1.7684398 1.7684398 1.8817386 1.8817386 1.9551212 1.9551212 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.18182 159 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4319098 -3.4319098 -3.4288101 -3.4288101 -3.4266164 -3.4266164 -2.2893473 -2.2893473 -2.2886750 -2.2886750 -2.2872219 -2.2872219 -2.2869342 -2.2869342 -2.2853117 -2.2853117 -0.4033575 -0.4033575 0.0702997 0.0702997 0.1871894 0.1871894 0.2627060 0.2627060 0.3558724 0.3558724 0.3630685 0.3630685 0.4043068 0.4043068 0.4611571 0.4611571 0.5292663 0.5292663 0.8028925 0.8028925 0.9286464 0.9286464 0.9898089 0.9898089 1.0591774 1.0591774 1.2326861 1.2326861 1.3008240 1.3008240 1.4528072 1.4528072 1.5187706 1.5187706 1.5573651 1.5573651 1.6727905 1.6727905 1.7836081 1.7836081 1.9023173 1.9023173 1.9433653 1.9433653 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4267.469 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.024 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.27273 160 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4319095 -3.4319095 -3.4288113 -3.4288113 -3.4266172 -3.4266172 -2.2893231 -2.2893231 -2.2887342 -2.2887342 -2.2872203 -2.2872203 -2.2869711 -2.2869711 -2.2853370 -2.2853370 -0.4028670 -0.4028670 0.0583927 0.0583927 0.2019438 0.2019438 0.2620110 0.2620110 0.3557594 0.3557594 0.3619140 0.3619140 0.4041772 0.4041772 0.4697925 0.4697925 0.5367993 0.5367993 0.7651567 0.7651567 0.9229776 0.9229776 0.9879669 0.9879669 1.0813769 1.0813769 1.2201928 1.2201928 1.3376864 1.3376864 1.4366564 1.4366564 1.5196435 1.5196435 1.5885133 1.5885133 1.6480496 1.6480496 1.7592556 1.7592556 1.9198914 1.9198914 1.9763159 1.9763159 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12650.601 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.36364 161 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4319104 -3.4319104 -3.4288118 -3.4288118 -3.4266156 -3.4266156 -2.2893426 -2.2893426 -2.2887448 -2.2887448 -2.2872235 -2.2872235 -2.2869442 -2.2869442 -2.2852625 -2.2852625 -0.4024128 -0.4024128 0.0492478 0.0492478 0.2138816 0.2138816 0.2610698 0.2610698 0.3558427 0.3558427 0.3607303 0.3607303 0.4040830 0.4040830 0.4778667 0.4778667 0.5467293 0.5467293 0.7326356 0.7326356 0.9135024 0.9135024 0.9780260 0.9780260 1.1263888 1.1263888 1.2047533 1.2047533 1.3422205 1.3422205 1.4362385 1.4362385 1.5189820 1.5189820 1.6070654 1.6070654 1.6653301 1.6653301 1.7249020 1.7249020 1.9379709 1.9379709 1.9758807 1.9758807 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4166.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.50000 0.45455 162 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4319094 -3.4319094 -3.4288113 -3.4288113 -3.4266163 -3.4266163 -2.2893076 -2.2893076 -2.2887379 -2.2887379 -2.2872200 -2.2872200 -2.2869269 -2.2869269 -2.2853039 -2.2853039 -0.4021418 -0.4021418 0.0443629 0.0443629 0.2205918 0.2205918 0.2602823 0.2602823 0.3560499 0.3560499 0.3598829 0.3598829 0.4040450 0.4040450 0.4826115 0.4826115 0.5550303 0.5550303 0.7123327 0.7123327 0.9061203 0.9061203 0.9742355 0.9742355 1.1595832 1.1595832 1.2046666 1.2046666 1.3044936 1.3044936 1.4776109 1.4776109 1.5240717 1.5240717 1.5644885 1.5644885 1.7010546 1.7010546 1.7341187 1.7341187 1.9040069 1.9040069 1.9639761 1.9639761 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.00000 163 MATRIX SIZE 500 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4343024 -3.4319983 -3.4286762 -3.4272512 -3.4264544 -3.4259947 -2.2896830 -2.2894401 -2.2887946 -2.2886217 -2.2872547 -2.2871470 -2.2869146 -2.2868051 -2.2854921 -2.2854781 -0.4710186 -0.3886958 0.0520318 0.1850305 0.2041070 0.2131019 0.2376645 0.2537304 0.3018976 0.3549372 0.3636226 0.3979717 0.4311238 0.4422521 0.4973390 0.5166521 0.5256406 0.5293135 0.8009294 0.8131934 0.8499065 0.9376379 0.9486024 1.0125094 1.0769694 1.1170414 1.1695249 1.1855339 1.3026243 1.3222960 1.4181263 1.4450862 1.4482735 1.4758888 1.4763192 1.5352505 1.6188393 1.6966549 1.7053226 1.7848264 1.8224192 1.8553593 1.9484729 1.9522221 1.9847643 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.09091 164 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4343003 -3.4319981 -3.4286760 -3.4272494 -3.4264549 -3.4259944 -2.2896672 -2.2894522 -2.2887817 -2.2886596 -2.2871773 -2.2871346 -2.2868957 -2.2867806 -2.2854863 -2.2854462 -0.4696661 -0.3908195 0.0548314 0.1806702 0.2043814 0.2127748 0.2379492 0.2584296 0.3019229 0.3548064 0.3638887 0.3980189 0.4311428 0.4421555 0.4956051 0.5008708 0.5272770 0.5420147 0.8050049 0.8094017 0.8570633 0.9382545 0.9439221 1.0112371 1.0662938 1.1052858 1.1854283 1.1929136 1.3076854 1.3187615 1.3936053 1.4089026 1.4468382 1.5071224 1.5231430 1.5442925 1.6188416 1.6534766 1.7477651 1.7801838 1.7949888 1.8403975 1.9538303 1.9797733 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.18182 165 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4343005 -3.4319980 -3.4286763 -3.4272497 -3.4264555 -3.4259942 -2.2896696 -2.2894745 -2.2887896 -2.2886690 -2.2871614 -2.2871362 -2.2869175 -2.2868165 -2.2855344 -2.2853735 -0.4656660 -0.3968622 0.0628512 0.1700707 0.2051044 0.2114889 0.2387661 0.2698107 0.3019822 0.3547543 0.3645275 0.3981656 0.4312102 0.4418995 0.4845318 0.4901583 0.5232420 0.5583764 0.7924005 0.8326827 0.8687666 0.9341706 0.9400196 1.0081845 1.0344187 1.0960966 1.1921223 1.2272832 1.2616982 1.3463127 1.3737158 1.3905393 1.4709720 1.5236783 1.5633157 1.5666268 1.6179008 1.6348388 1.7405219 1.7649642 1.7762109 1.8375017 1.9628946 1.9949451 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12128.737 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2695.275 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.27273 166 MATRIX SIZE 495 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4343002 -3.4319977 -3.4286750 -3.4272483 -3.4264545 -3.4259924 -2.2896525 -2.2894843 -2.2887677 -2.2886577 -2.2870959 -2.2870439 -2.2869038 -2.2868284 -2.2855210 -2.2853385 -0.4591904 -0.4059526 0.0750926 0.1563644 0.2060202 0.2094938 0.2399479 0.2830305 0.3020788 0.3556072 0.3652827 0.3983721 0.4313446 0.4414411 0.4726551 0.4819738 0.5201717 0.5661053 0.7883598 0.8655080 0.8758771 0.9249852 0.9425023 1.0020204 1.0060740 1.0866985 1.1868794 1.2002749 1.2636110 1.3649649 1.3722642 1.4239828 1.5074906 1.5385171 1.5395266 1.5611325 1.6120613 1.6844233 1.6885946 1.7597769 1.7707432 1.8499598 1.9593784 1.9775617 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12500.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.000 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.36364 167 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4343021 -3.4319986 -3.4286750 -3.4272487 -3.4264563 -3.4259922 -2.2896480 -2.2895152 -2.2887874 -2.2887117 -2.2871400 -2.2870493 -2.2869833 -2.2869315 -2.2853931 -2.2853109 -0.4505419 -0.4169475 0.0902375 0.1408789 0.2068127 0.2075497 0.2411553 0.2938972 0.3021369 0.3579537 0.3657160 0.3985610 0.4314931 0.4407803 0.4657152 0.4741177 0.5186046 0.5641990 0.7985545 0.8705266 0.8999342 0.9189922 0.9442052 0.9806845 1.0112599 1.0821524 1.1378236 1.1607328 1.3097900 1.3790162 1.3981376 1.4567469 1.5071827 1.5171686 1.5512548 1.5668554 1.6134733 1.6423084 1.7098545 1.7710970 1.7741634 1.8295755 1.9621733 1.9995742 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.000 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 0.45455 168 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4343016 -3.4319984 -3.4286751 -3.4272514 -3.4264565 -3.4259905 -2.2895430 -2.2895117 -2.2887195 -2.2886525 -2.2871290 -2.2870674 -2.2870137 -2.2870128 -2.2853458 -2.2852703 -0.4401789 -0.4286805 0.1069019 0.1242974 0.2063769 0.2072633 0.2419393 0.2997870 0.3020866 0.3607285 0.3654660 0.3986960 0.4316370 0.4401947 0.4629669 0.4695352 0.5180148 0.5593275 0.8193158 0.8513299 0.9168817 0.9244504 0.9423436 0.9724413 1.0339564 1.0815297 1.0847848 1.1367484 1.3541618 1.3866526 1.4231013 1.4634123 1.4862906 1.4947418 1.5480859 1.5952111 1.6226527 1.6622380 1.6723704 1.7372227 1.8136988 1.8243969 1.9511456 1.9924596 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3313.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.00000 169 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4343076 -3.4313527 -3.4293246 -3.4271755 -3.4264617 -3.4260644 -2.2895487 -2.2894961 -2.2887970 -2.2886797 -2.2872369 -2.2870838 -2.2869194 -2.2867838 -2.2854689 -2.2853984 -0.4611562 -0.3859386 0.0662843 0.1686512 0.1766398 0.2175097 0.2388353 0.2486598 0.3076339 0.3546811 0.3561264 0.3938978 0.4267451 0.4363214 0.4960193 0.5015084 0.5118717 0.5263921 0.7879466 0.8227133 0.8631514 0.9589713 1.0000285 1.0332217 1.0546518 1.0825441 1.1405828 1.2050129 1.3235645 1.3569382 1.4036819 1.4164155 1.4561411 1.4800352 1.4831014 1.5712619 1.6060508 1.6896994 1.7291134 1.8006901 1.8323275 1.8462741 1.9572248 1.9748629 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 371.706 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.09091 170 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4343081 -3.4313526 -3.4293247 -3.4271771 -3.4264620 -3.4260645 -2.2895629 -2.2895109 -2.2888169 -2.2886449 -2.2872823 -2.2871046 -2.2869426 -2.2868020 -2.2855042 -2.2854212 -0.4598874 -0.3878109 0.0681236 0.1642825 0.1789721 0.2170534 0.2376452 0.2532744 0.3076414 0.3527467 0.3581471 0.3939688 0.4267408 0.4362133 0.4885603 0.4944832 0.5174441 0.5341614 0.7899742 0.8232737 0.8649474 0.9539465 0.9921212 1.0345938 1.0387292 1.0955273 1.1586222 1.2009636 1.3138238 1.3328312 1.4025593 1.4124329 1.4584075 1.4839988 1.5300518 1.5776432 1.6063347 1.6806910 1.7417537 1.7677911 1.8260482 1.8429759 1.9600172 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 368.750 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.18182 171 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4343083 -3.4313521 -3.4293244 -3.4271766 -3.4264622 -3.4260636 -2.2895615 -2.2894755 -2.2887971 -2.2886486 -2.2872212 -2.2870907 -2.2869200 -2.2868343 -2.2855056 -2.2853682 -0.4561383 -0.3931610 0.0734416 0.1549058 0.1835967 0.2155608 0.2351901 0.2641837 0.3076073 0.3509239 0.3604311 0.3941844 0.4267516 0.4358922 0.4758350 0.4865094 0.5190941 0.5499583 0.7865935 0.8359127 0.8678178 0.9431067 0.9792323 1.0190221 1.0353124 1.1050486 1.1872190 1.2031966 1.2577202 1.3350312 1.3748084 1.4287195 1.4843849 1.5235372 1.5455622 1.6017745 1.6258354 1.6687791 1.7061887 1.7663158 1.7895467 1.8572071 1.9843332 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) : 0.0 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)) : 0.010 12575.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2794.478 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.27273 172 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4343088 -3.4313532 -3.4293229 -3.4271758 -3.4264617 -3.4260642 -2.2895515 -2.2894663 -2.2887917 -2.2886897 -2.2871840 -2.2870647 -2.2869736 -2.2868864 -2.2855068 -2.2853599 -0.4500864 -0.4012767 0.0817054 0.1432366 0.1896234 0.2134019 0.2316685 0.2771966 0.3074077 0.3505204 0.3619878 0.3944992 0.4267590 0.4353421 0.4670118 0.4775107 0.5196201 0.5615299 0.7788705 0.8619184 0.8662718 0.9340888 0.9721930 1.0087681 1.0345211 1.0991852 1.1605393 1.2035628 1.2534530 1.3423415 1.3739645 1.4553306 1.5021105 1.5321844 1.5723671 1.6095791 1.6417663 1.6563734 1.6754189 1.7717158 1.7919648 1.8622115 1.9632594 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.36364 173 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4343086 -3.4313556 -3.4293230 -3.4271749 -3.4264623 -3.4260629 -2.2895448 -2.2894943 -2.2888161 -2.2887399 -2.2871380 -2.2870909 -2.2869928 -2.2869520 -2.2853673 -2.2853133 -0.4420388 -0.4111882 0.0922061 0.1305032 0.1962016 0.2114607 0.2271925 0.2884819 0.3068175 0.3521277 0.3622784 0.3948689 0.4267522 0.4346099 0.4623341 0.4707660 0.5199245 0.5646204 0.7793636 0.8489060 0.8963673 0.9300369 0.9812466 1.0005394 1.0381956 1.0861143 1.1189773 1.1547633 1.3051819 1.3741733 1.3868508 1.4541824 1.5028966 1.5407649 1.5769874 1.6005516 1.6248547 1.6599665 1.7147772 1.7675175 1.8071825 1.8454244 1.9454530 1.9978805 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) : 0.0 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)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3393.694 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.22222 0.45455 174 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4343085 -3.4313557 -3.4293225 -3.4271763 -3.4264627 -3.4260619 -2.2895303 -2.2894973 -2.2888257 -2.2887328 -2.2871201 -2.2870865 -2.2870048 -2.2869645 -2.2853710 -2.2853285 -0.4324597 -0.4218608 0.1041114 0.1175233 0.2012204 0.2105720 0.2231327 0.2952086 0.3058840 0.3548085 0.3612649 0.3951265 0.4267527 0.4340419 0.4601495 0.4682517 0.5200935 0.5626626 0.7890931 0.8296229 0.9208371 0.9290852 0.9899640 1.0056053 1.0435809 1.0727141 1.0859576 1.1209373 1.3466165 1.3871243 1.4299255 1.4489368 1.4762085 1.4983372 1.5709250 1.6190574 1.6468084 1.6945811 1.7171241 1.7503416 1.8050908 1.8262772 1.9582290 1.9987145 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2794.478 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.00000 175 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4341934 -3.4306812 -3.4300049 -3.4270848 -3.4265841 -3.4261525 -2.2894847 -2.2894410 -2.2888039 -2.2887116 -2.2872743 -2.2870550 -2.2869959 -2.2868000 -2.2854372 -2.2853749 -0.4492951 -0.3837849 0.0838877 0.1459462 0.1488092 0.2204154 0.2413408 0.2487743 0.3152735 0.3482800 0.3569867 0.3871126 0.4236532 0.4290897 0.4819874 0.4922154 0.5023456 0.5242171 0.7843073 0.8255297 0.8751222 0.9773906 1.0100941 1.0197425 1.0488813 1.1065186 1.1334098 1.2471662 1.3416447 1.3446853 1.3531328 1.3994794 1.4779474 1.5007578 1.5173968 1.5894224 1.6163520 1.6754425 1.7696543 1.7946015 1.8188945 1.8938031 1.9465282 1.9959514 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12650.601 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2811.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.09091 176 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341935 -3.4306797 -3.4300059 -3.4270865 -3.4265844 -3.4261516 -2.2894697 -2.2894458 -2.2888140 -2.2887074 -2.2872810 -2.2870609 -2.2869899 -2.2868097 -2.2854726 -2.2853991 -0.4481450 -0.3853318 0.0835739 0.1425292 0.1526268 0.2202662 0.2395168 0.2526864 0.3152318 0.3476309 0.3576575 0.3872329 0.4236361 0.4289874 0.4741926 0.4899938 0.5113963 0.5265391 0.7806132 0.8347389 0.8709769 0.9684091 0.9800696 1.0373696 1.0582483 1.1087163 1.1506553 1.2401820 1.2859011 1.3437401 1.3993474 1.4113306 1.4464022 1.5088439 1.5328437 1.6045003 1.6383443 1.6764912 1.7369593 1.7795534 1.8343539 1.8974846 1.9302540 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12500.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 368.750 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.18182 177 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341937 -3.4306794 -3.4300045 -3.4270854 -3.4265841 -3.4261514 -2.2894687 -2.2894620 -2.2887954 -2.2887023 -2.2872659 -2.2870335 -2.2869765 -2.2868457 -2.2854885 -2.2853460 -0.4447543 -0.3897813 0.0833928 0.1349634 0.1614665 0.2192507 0.2358804 0.2617395 0.3150427 0.3466081 0.3589035 0.3875787 0.4235723 0.4286976 0.4646765 0.4844005 0.5192008 0.5377536 0.7726705 0.8553731 0.8599930 0.9427492 0.9657300 1.0351711 1.0752721 1.1120521 1.1862428 1.2215042 1.2443749 1.3379647 1.3687280 1.4518667 1.4799312 1.4947954 1.5582152 1.6406622 1.6642612 1.6758704 1.7079050 1.7706616 1.8018400 1.9092812 1.9393351 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) : 0.0 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)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3393.694 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.27273 178 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341942 -3.4306809 -3.4300046 -3.4270854 -3.4265849 -3.4261513 -2.2894975 -2.2894570 -2.2888207 -2.2887300 -2.2872524 -2.2870738 -2.2870204 -2.2868877 -2.2854189 -2.2853319 -0.4393048 -0.3966084 0.0846687 0.1251659 0.1734366 0.2173233 0.2304371 0.2729653 0.3145105 0.3465182 0.3595924 0.3881158 0.4233677 0.4282739 0.4589687 0.4783739 0.5213737 0.5525910 0.7630805 0.8433455 0.8769410 0.9299563 0.9673849 1.0248639 1.0821988 1.0992191 1.1906879 1.2168640 1.2300269 1.3446207 1.3559370 1.4509858 1.4922659 1.5407937 1.5892235 1.6179812 1.6692359 1.6918037 1.7153404 1.7787188 1.7948002 1.9022208 1.9355864 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.36364 179 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341937 -3.4306811 -3.4300033 -3.4270842 -3.4265847 -3.4261510 -2.2894979 -2.2894211 -2.2887449 -2.2886696 -2.2871781 -2.2870772 -2.2869779 -2.2869407 -2.2853325 -2.2852817 -0.4321064 -0.4050609 0.0881080 0.1149219 0.1867084 0.2153486 0.2227007 0.2830539 0.3135751 0.3480634 0.3590591 0.3887211 0.4231274 0.4278276 0.4563062 0.4749645 0.5222859 0.5618920 0.7571968 0.8223987 0.8935566 0.9329365 0.9887084 1.0088246 1.0665030 1.0939643 1.1525495 1.1914683 1.2734490 1.3561376 1.3880534 1.4263513 1.4801088 1.5645636 1.6125739 1.6246791 1.6769067 1.6893539 1.7302552 1.7863187 1.8197726 1.8826090 1.9184660 1.9821103 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.27778 0.45455 180 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341940 -3.4306830 -3.4300033 -3.4270843 -3.4265848 -3.4261495 -2.2895096 -2.2894468 -2.2887663 -2.2887112 -2.2871385 -2.2870846 -2.2869782 -2.2869702 -2.2853445 -2.2852858 -0.4236272 -0.4142814 0.0930513 0.1062773 0.1997271 0.2120917 0.2148234 0.2890365 0.3126456 0.3504169 0.3575625 0.3891354 0.4230037 0.4274883 0.4549902 0.4746938 0.5226782 0.5645435 0.7586926 0.8044064 0.9101735 0.9324480 0.9916851 1.0262587 1.0538352 1.0827972 1.1168167 1.1797949 1.3128489 1.3626898 1.4034937 1.4321528 1.4609077 1.5206318 1.6403254 1.6635203 1.6787974 1.7264346 1.7383882 1.7631853 1.8127804 1.8397659 1.9557338 1.9924586 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.501 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.00000 181 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4339598 -3.4306980 -3.4299998 -3.4269814 -3.4268184 -3.4262551 -2.2893999 -2.2893760 -2.2887243 -2.2886838 -2.2873218 -2.2870626 -2.2870161 -2.2868184 -2.2853895 -2.2853793 -0.4361250 -0.3831950 0.1037085 0.1191816 0.1288243 0.2183379 0.2446236 0.2510051 0.3244644 0.3450269 0.3573105 0.3787910 0.4213959 0.4214084 0.4682028 0.4785990 0.4992394 0.5207359 0.7918285 0.8256491 0.8810365 0.9789066 0.9873163 1.0181809 1.0337882 1.1356524 1.1777817 1.2828245 1.3208607 1.3217599 1.3661239 1.4005689 1.4621045 1.5208870 1.5766326 1.5919240 1.6133302 1.7214671 1.7428534 1.7836994 1.8743408 1.8879315 1.9404941 1.9856516 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.09091 182 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4339608 -3.4306976 -3.4299998 -3.4269806 -3.4268185 -3.4262550 -2.2894011 -2.2893782 -2.2887640 -2.2887351 -2.2873269 -2.2871041 -2.2869982 -2.2868360 -2.2854361 -2.2853295 -0.4351390 -0.3843531 0.0959796 0.1212710 0.1341293 0.2189650 0.2428795 0.2537520 0.3243449 0.3448185 0.3575407 0.3789119 0.4211170 0.4215019 0.4626821 0.4808927 0.5054921 0.5215792 0.7809340 0.8405966 0.8745266 0.9550438 0.9855454 1.0296984 1.0395119 1.1432237 1.1821591 1.2564836 1.2957444 1.3587993 1.3841568 1.4054641 1.4432453 1.4935038 1.6016521 1.6194575 1.6295462 1.6840728 1.7530017 1.7976241 1.8625843 1.8873929 1.9387017 1.9702591 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) : 0.0 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)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3393.694 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.513 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.18182 183 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4339606 -3.4306973 -3.4300004 -3.4269820 -3.4268192 -3.4262547 -2.2894056 -2.2893746 -2.2887553 -2.2887169 -2.2872999 -2.2870994 -2.2870061 -2.2868784 -2.2854657 -2.2853354 -0.4322419 -0.3877131 0.0862159 0.1150358 0.1500444 0.2196224 0.2393838 0.2601750 0.3238993 0.3446025 0.3579107 0.3792986 0.4205693 0.4214555 0.4568525 0.4798612 0.5191998 0.5257322 0.7656529 0.8430903 0.8801632 0.9267867 0.9732862 1.0340839 1.0614190 1.1320980 1.2029494 1.2505484 1.2706561 1.3534414 1.3753321 1.4347816 1.4603089 1.4734499 1.6070811 1.6365995 1.6698404 1.6920678 1.7620181 1.7998143 1.8219630 1.8882007 1.9515785 1.9722236 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2811.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.27273 184 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4339601 -3.4306972 -3.4300009 -3.4269807 -3.4268193 -3.4262542 -2.2894053 -2.2893697 -2.2887627 -2.2887189 -2.2872386 -2.2871177 -2.2870050 -2.2868875 -2.2853779 -2.2853053 -0.4276173 -0.3929472 0.0796994 0.1058570 0.1676444 0.2191342 0.2340724 0.2687083 0.3230101 0.3451492 0.3578363 0.3798971 0.4199318 0.4212637 0.4543581 0.4777245 0.5236192 0.5418085 0.7519590 0.8190200 0.8895604 0.9240225 0.9759537 1.0219498 1.0610654 1.1352251 1.2189176 1.2338671 1.2671861 1.3507183 1.3579056 1.4172001 1.4768668 1.5297661 1.5853509 1.6641293 1.6889556 1.7313089 1.7731409 1.7961194 1.8074395 1.8832824 1.9538038 1.9576326 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3413.975 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.36364 185 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4339615 -3.4306977 -3.4300007 -3.4269807 -3.4268195 -3.4262542 -2.2894539 -2.2893715 -2.2887448 -2.2887225 -2.2872623 -2.2871435 -2.2870043 -2.2869694 -2.2853204 -2.2852933 -0.4215736 -0.3995551 0.0769409 0.0968240 0.1846097 0.2180223 0.2262280 0.2767766 0.3218438 0.3467593 0.3568817 0.3805608 0.4195095 0.4209506 0.4536338 0.4775379 0.5255162 0.5567965 0.7408056 0.7951307 0.8857292 0.9328160 1.0010421 1.0045852 1.0459130 1.1474636 1.1897724 1.2431620 1.2651996 1.3411638 1.3806565 1.4153497 1.4440112 1.5781612 1.6272136 1.6553806 1.6934322 1.7524429 1.7801435 1.8065400 1.8168499 1.8943064 1.9366714 1.9401355 1.9698354 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.33333 0.45455 186 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4339605 -3.4306979 -3.4300015 -3.4269805 -3.4268185 -3.4262518 -2.2894725 -2.2893532 -2.2887304 -2.2887266 -2.2871907 -2.2871052 -2.2869852 -2.2869361 -2.2853212 -2.2852460 -0.4145651 -0.4068995 0.0770058 0.0905106 0.1993778 0.2154156 0.2180379 0.2816267 0.3209603 0.3486903 0.3554546 0.3810184 0.4194404 0.4206465 0.4531827 0.4789057 0.5267019 0.5646485 0.7355572 0.7791047 0.8947366 0.9202805 0.9903381 1.0371212 1.0526881 1.1099944 1.1801646 1.2620461 1.2740152 1.3370633 1.3684786 1.4001348 1.4786485 1.5442345 1.6859329 1.6917186 1.7176954 1.7349693 1.7573969 1.7734946 1.8507228 1.9009561 1.9326055 1.9432121 1.9594302 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12500.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.000 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.00000 187 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4336174 -3.4313789 -3.4293329 -3.4271578 -3.4268650 -3.4263690 -2.2893260 -2.2892897 -2.2886870 -2.2886862 -2.2873462 -2.2871755 -2.2869093 -2.2868512 -2.2853613 -2.2853510 -0.4225455 -0.3851100 0.0996125 0.1071769 0.1293126 0.2095574 0.2481507 0.2534927 0.3345240 0.3452065 0.3570307 0.3704302 0.4145300 0.4186067 0.4588828 0.4633372 0.4999831 0.5160940 0.8079381 0.8267674 0.8777338 0.9431596 0.9853782 1.0226800 1.0430712 1.1348007 1.2213316 1.2492619 1.3381323 1.3432928 1.3933718 1.4357767 1.4428324 1.5324896 1.5694096 1.5958235 1.6947049 1.6992268 1.7062940 1.8044557 1.8474154 1.8831294 1.9553804 1.9675041 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6064.369 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3234.330 Mflops Seclr4(Backtransform (CPU)) : 0.010 367.537 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.09091 188 MATRIX SIZE 495 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4336155 -3.4313804 -3.4293313 -3.4271573 -3.4268637 -3.4263679 -2.2893077 -2.2892961 -2.2886759 -2.2886604 -2.2873154 -2.2871131 -2.2869051 -2.2868153 -2.2853465 -2.2852550 -0.4217798 -0.3858362 0.0917034 0.1044891 0.1387534 0.2112129 0.2468402 0.2550831 0.3342679 0.3452689 0.3570879 0.3705137 0.4144618 0.4182912 0.4551146 0.4679274 0.5039229 0.5173623 0.7882682 0.8411289 0.8744403 0.9396004 0.9971729 1.0109645 1.0387952 1.1323179 1.2149360 1.2713604 1.3233927 1.3578157 1.4053209 1.4288362 1.4390938 1.4972114 1.5830587 1.6336962 1.6529188 1.7079233 1.7430273 1.8128086 1.8491908 1.8732680 1.9401640 1.9808573 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) : 0.0 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)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3393.694 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.18182 189 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4336150 -3.4313825 -3.4293321 -3.4271590 -3.4268669 -3.4263684 -2.2893459 -2.2893094 -2.2887120 -2.2886877 -2.2873193 -2.2871827 -2.2870065 -2.2868896 -2.2854099 -2.2852997 -0.4195432 -0.3879717 0.0797356 0.0969151 0.1560431 0.2145832 0.2440855 0.2587137 0.3334733 0.3456311 0.3571283 0.3707268 0.4142932 0.4174591 0.4528513 0.4715671 0.5160787 0.5207113 0.7660264 0.8233872 0.9003052 0.9217770 0.9859711 1.0316015 1.0329513 1.1053171 1.2491251 1.2872011 1.2946891 1.3767432 1.4071895 1.4159971 1.4337360 1.4891016 1.5846856 1.6299325 1.7052732 1.7321131 1.7588248 1.8105277 1.8471553 1.8670999 1.9288155 1.9782347 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2794.478 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.27273 190 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4336152 -3.4313820 -3.4293324 -3.4271582 -3.4268650 -3.4263689 -2.2893503 -2.2892967 -2.2887202 -2.2886807 -2.2872733 -2.2871703 -2.2870078 -2.2869032 -2.2853330 -2.2852834 -0.4160139 -0.3913721 0.0702904 0.0874213 0.1740059 0.2171502 0.2398441 0.2638891 0.3322891 0.3465899 0.3569139 0.3710546 0.4141147 0.4165871 0.4531318 0.4733983 0.5253036 0.5337377 0.7477203 0.7949055 0.8951997 0.9282173 0.9888468 1.0163743 1.0424286 1.1133234 1.2556531 1.2691727 1.3049773 1.3684817 1.3881155 1.4065804 1.4450719 1.5204408 1.5822303 1.6848972 1.7223018 1.7430204 1.7628106 1.8156174 1.8574296 1.8627679 1.9077260 1.9749316 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3313.373 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.727 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.36364 191 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4336153 -3.4313812 -3.4293332 -3.4271583 -3.4268641 -3.4263676 -2.2893591 -2.2892957 -2.2887248 -2.2886748 -2.2872305 -2.2871564 -2.2869930 -2.2869244 -2.2852781 -2.2852444 -0.4114824 -0.3957907 0.0646316 0.0787420 0.1904067 0.2182284 0.2335040 0.2692806 0.3310885 0.3480587 0.3562000 0.3714545 0.4140062 0.4159595 0.4539801 0.4755216 0.5301584 0.5513350 0.7325882 0.7706941 0.8789106 0.9220972 1.0032663 1.0234744 1.0379597 1.1520295 1.2104668 1.2611629 1.3053663 1.3585350 1.3734499 1.4241507 1.4355978 1.5677906 1.6355715 1.6642012 1.7437814 1.7498693 1.7736396 1.8202909 1.8630014 1.8799328 1.8946918 1.9496166 1.9907150 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2761.144 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.38889 0.45455 192 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4336152 -3.4313822 -3.4293333 -3.4271585 -3.4268652 -3.4263665 -2.2893670 -2.2893019 -2.2887192 -2.2886715 -2.2872085 -2.2871481 -2.2869952 -2.2869767 -2.2852919 -2.2852088 -0.4063574 -0.4008509 0.0624891 0.0732480 0.2028601 0.2183551 0.2263856 0.2726916 0.3303237 0.3494258 0.3552725 0.3717550 0.4139965 0.4156311 0.4542996 0.4774890 0.5336222 0.5626178 0.7227113 0.7566896 0.8797490 0.8991907 1.0005965 1.0329247 1.0757026 1.1372978 1.2135708 1.2479397 1.3049540 1.3230514 1.3769556 1.3998313 1.5011761 1.5663938 1.6513053 1.6948583 1.7285590 1.7664229 1.7851318 1.8021759 1.8685400 1.8827160 1.9199866 1.9312229 1.9666684 1.9982448 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) : 0.0 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)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.00000 193 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4331707 -3.4320335 -3.4286947 -3.4275931 -3.4267424 -3.4264900 -2.2892921 -2.2892702 -2.2887172 -2.2886967 -2.2873424 -2.2872343 -2.2868886 -2.2868478 -2.2853527 -2.2853401 -0.4096348 -0.3901837 0.0888555 0.0941518 0.1518785 0.1944162 0.2513966 0.2545791 0.3441849 0.3478959 0.3561355 0.3628672 0.4101008 0.4141747 0.4531310 0.4536672 0.5023557 0.5109456 0.8273738 0.8308411 0.8707504 0.9080557 0.9909820 1.0126969 1.0751966 1.1274312 1.2166943 1.2178476 1.3598435 1.3941727 1.4187924 1.4337139 1.4757957 1.5400107 1.5844437 1.6114304 1.6371204 1.6652984 1.7524345 1.7742060 1.8157835 1.9124029 1.9469311 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.09091 194 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4331702 -3.4320332 -3.4286957 -3.4275929 -3.4267413 -3.4264895 -2.2892972 -2.2892590 -2.2886989 -2.2886734 -2.2873164 -2.2872023 -2.2868831 -2.2868651 -2.2853370 -2.2852669 -0.4091552 -0.3904703 0.0839588 0.0907826 0.1579019 0.1972319 0.2506528 0.2552376 0.3437349 0.3481560 0.3561838 0.3628367 0.4100396 0.4138148 0.4515627 0.4575652 0.5053746 0.5128846 0.8001533 0.8310270 0.8824111 0.9224808 0.9956478 1.0080029 1.0536817 1.1079016 1.2238436 1.2653158 1.3409902 1.3839493 1.4194238 1.4506197 1.4752645 1.5300034 1.5608818 1.6012463 1.6602503 1.6853016 1.7656916 1.7835891 1.8159740 1.9181987 1.9440680 1.9997992 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12500.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.000 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.18182 195 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4331694 -3.4320347 -3.4286957 -3.4275931 -3.4267435 -3.4264894 -2.2893155 -2.2892537 -2.2886907 -2.2886763 -2.2873047 -2.2871900 -2.2869743 -2.2868835 -2.2853307 -2.2852728 -0.4077715 -0.3913366 0.0737897 0.0824918 0.1713493 0.2037428 0.2489665 0.2566001 0.3426805 0.3487639 0.3563000 0.3627177 0.4098858 0.4130149 0.4524547 0.4621969 0.5146974 0.5184948 0.7728494 0.8029744 0.9134784 0.9270994 0.9956004 1.0147172 1.0317710 1.0730035 1.2709025 1.3027252 1.3194159 1.3738794 1.4159206 1.4308217 1.4767891 1.5216477 1.5690357 1.5972816 1.6776597 1.7279570 1.7636839 1.8059278 1.8331497 1.9206330 1.9497244 1.9677981 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2828.078 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.27273 196 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4331700 -3.4320362 -3.4286975 -3.4275935 -3.4267421 -3.4264907 -2.2893353 -2.2892885 -2.2886990 -2.2886899 -2.2872743 -2.2872201 -2.2870080 -2.2869257 -2.2853129 -2.2852620 -0.4056406 -0.3927888 0.0639391 0.0727441 0.1863268 0.2104448 0.2462557 0.2584953 0.3415115 0.3495742 0.3564371 0.3625111 0.4096894 0.4122758 0.4548178 0.4661233 0.5264916 0.5299785 0.7501224 0.7742620 0.9021085 0.9261591 1.0033686 1.0196269 1.0332669 1.0781086 1.2768653 1.2838389 1.3288497 1.3843110 1.4017095 1.4098997 1.4821769 1.5219535 1.5990400 1.6554796 1.6791287 1.7211223 1.7675545 1.8124948 1.8531165 1.9252185 1.9450148 1.9671160 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2794.478 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.36364 197 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4331704 -3.4320351 -3.4286976 -3.4275937 -3.4267416 -3.4264899 -2.2893350 -2.2892835 -2.2887046 -2.2886808 -2.2872437 -2.2872027 -2.2869909 -2.2869609 -2.2852526 -2.2852399 -0.4030025 -0.3948018 0.0569565 0.0643867 0.1996385 0.2151274 0.2422732 0.2607104 0.3405745 0.3505141 0.3563541 0.3623767 0.4095539 0.4118139 0.4569330 0.4693212 0.5359300 0.5465039 0.7319837 0.7513471 0.8791127 0.9040528 1.0118372 1.0281802 1.0551394 1.1218292 1.2342528 1.2664689 1.3075990 1.3374456 1.4273045 1.4554119 1.4846586 1.5455199 1.6471570 1.6720314 1.6875302 1.7208524 1.7648302 1.7876399 1.8762032 1.9289220 1.9387716 1.9715993 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) : 0.0 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)) : 0.010 12575.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2794.478 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.44444 0.45455 198 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4331697 -3.4320362 -3.4286985 -3.4275941 -3.4267425 -3.4264885 -2.2893375 -2.2893052 -2.2887607 -2.2886939 -2.2872116 -2.2871859 -2.2870146 -2.2869918 -2.2852984 -2.2852083 -0.4001640 -0.3972688 0.0536044 0.0594599 0.2084939 0.2173145 0.2383464 0.2622670 0.3400594 0.3512526 0.3560782 0.3623585 0.4094768 0.4116184 0.4579847 0.4713090 0.5425884 0.5581870 0.7201565 0.7387347 0.8707116 0.8810602 1.0126995 1.0287076 1.1047772 1.1565401 1.1973128 1.2382496 1.2928703 1.3018185 1.4443725 1.4690553 1.5237750 1.5801613 1.6154450 1.6545022 1.7311800 1.7501234 1.7570544 1.7832124 1.8860098 1.9071576 1.9275633 1.9647655 1.9909354 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 5954.774 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 3969.850 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.00000 199 MATRIX SIZE 492 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4326367 -3.4326367 -3.4281080 -3.4281080 -3.4266138 -3.4266138 -2.2892679 -2.2892679 -2.2886960 -2.2886960 -2.2872474 -2.2872474 -2.2867925 -2.2867925 -2.2853041 -2.2853041 -0.3985272 -0.3985272 0.0872939 0.0872939 0.1744737 0.1744737 0.2537605 0.2537605 0.3499416 0.3499416 0.3567090 0.3567090 0.4101109 0.4101109 0.4509648 0.4509648 0.5061354 0.5061354 0.8355130 0.8355130 0.8794208 0.8794208 1.0015794 1.0015794 1.1064784 1.1064784 1.2083060 1.2083060 1.3789929 1.3789929 1.4507102 1.4507102 1.5133027 1.5133027 1.6133558 1.6133558 1.6241952 1.6241952 1.7441019 1.7441019 1.8713630 1.8713630 1.9961342 1.9961342 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4267.469 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.09091 200 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4326380 -3.4326380 -3.4281105 -3.4281105 -3.4266165 -3.4266165 -2.2893126 -2.2893126 -2.2887297 -2.2887297 -2.2873144 -2.2873144 -2.2869075 -2.2869075 -2.2853459 -2.2853459 -0.3984029 -0.3984029 0.0834009 0.0834009 0.1786579 0.1786579 0.2536577 0.2536577 0.3497632 0.3497632 0.3567298 0.3567298 0.4099278 0.4099278 0.4522450 0.4522450 0.5086195 0.5086195 0.8151463 0.8151463 0.9007522 0.9007522 1.0013307 1.0013307 1.0793433 1.0793433 1.2417731 1.2417731 1.3618088 1.3618088 1.4608483 1.4608483 1.5188543 1.5188543 1.5664907 1.5664907 1.6640473 1.6640473 1.7524558 1.7524558 1.8800955 1.8800955 1.9876795 1.9876795 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4116.866 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.18182 201 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4326370 -3.4326370 -3.4281104 -3.4281104 -3.4266149 -3.4266149 -2.2892764 -2.2892764 -2.2886935 -2.2886935 -2.2872443 -2.2872443 -2.2869057 -2.2869057 -2.2852513 -2.2852513 -0.3980666 -0.3980666 0.0743666 0.0743666 0.1885073 0.1885073 0.2533127 0.2533127 0.3494087 0.3494087 0.3567950 0.3567950 0.4095757 0.4095757 0.4555033 0.4555033 0.5161291 0.5161291 0.7854641 0.7854641 0.9241501 0.9241501 1.0035265 1.0035265 1.0464085 1.0464085 1.2898977 1.2898977 1.3429055 1.3429055 1.4406045 1.4406045 1.5284472 1.5284472 1.5677266 1.5677266 1.6723050 1.6723050 1.7805553 1.7805553 1.9010235 1.9010235 1.9616118 1.9616118 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4116.866 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.27273 202 MATRIX SIZE 498 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4326369 -3.4326369 -3.4281110 -3.4281110 -3.4266156 -3.4266156 -2.2892681 -2.2892681 -2.2886466 -2.2886466 -2.2872204 -2.2872204 -2.2869566 -2.2869566 -2.2852422 -2.2852422 -0.3976240 -0.3976240 0.0645085 0.0645085 0.1995278 0.1995278 0.2525858 0.2525858 0.3491136 0.3491136 0.3568080 0.3568080 0.4092146 0.4092146 0.4592566 0.4592566 0.5280139 0.5280139 0.7590377 0.7590377 0.9140596 0.9140596 1.0171179 1.0171179 1.0463937 1.0463937 1.2850928 1.2850928 1.3508314 1.3508314 1.4199627 1.4199627 1.5292075 1.5292075 1.6246249 1.6246249 1.6590469 1.6590469 1.7884328 1.7884328 1.9153458 1.9153458 1.9601345 1.9601345 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12202.394 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3253.972 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.36364 203 MATRIX SIZE 496 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4326365 -3.4326365 -3.4281113 -3.4281113 -3.4266150 -3.4266150 -2.2892732 -2.2892732 -2.2886516 -2.2886516 -2.2871997 -2.2871997 -2.2869578 -2.2869578 -2.2852258 -2.2852258 -0.3972149 -0.3972149 0.0566975 0.0566975 0.2086213 0.2086213 0.2515325 0.2515325 0.3489913 0.3489913 0.3567797 0.3567797 0.4089693 0.4089693 0.4623004 0.4623004 0.5415916 0.5415916 0.7383034 0.7383034 0.8880486 0.8880486 1.0213254 1.0213254 1.0870698 1.0870698 1.2560231 1.2560231 1.3136807 1.3136807 1.4661522 1.4661522 1.5362326 1.5362326 1.6363408 1.6363408 1.6919980 1.6919980 1.7600611 1.7600611 1.9267094 1.9267094 1.9715960 1.9715960 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4166.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 375.000 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.50000 0.45455 204 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4326386 -3.4326386 -3.4281119 -3.4281119 -3.4266162 -3.4266162 -2.2893003 -2.2893003 -2.2886656 -2.2886656 -2.2872186 -2.2872186 -2.2870057 -2.2870057 -2.2852612 -2.2852612 -0.3969712 -0.3969712 0.0524601 0.0524601 0.2138014 0.2138014 0.2506404 0.2506404 0.3489782 0.3489782 0.3567283 0.3567283 0.4088344 0.4088344 0.4639546 0.4639546 0.5513067 0.5513067 0.7261415 0.7261415 0.8709449 0.8709449 1.0224240 1.0224240 1.1363155 1.1363155 1.2139792 1.2139792 1.2900342 1.2900342 1.5031556 1.5031556 1.5606902 1.5606902 1.6033866 1.6033866 1.7226392 1.7226392 1.7614909 1.7614909 1.9138527 1.9138527 1.9555128 1.9555128 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.00000 205 MATRIX SIZE 500 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4344461 -3.4306542 -3.4300296 -3.4271105 -3.4263450 -3.4261248 -2.2894867 -2.2893419 -2.2887983 -2.2887520 -2.2873062 -2.2870459 -2.2869531 -2.2867813 -2.2854044 -2.2854030 -0.4515300 -0.3827903 0.0801137 0.1562598 0.1639664 0.2184559 0.2361196 0.2377728 0.3118944 0.3464162 0.3560198 0.3855011 0.4253094 0.4319033 0.4951861 0.4985247 0.5027671 0.5078599 0.7748265 0.8194798 0.8694102 0.9987754 1.0128035 1.0232263 1.0588763 1.0900562 1.1134048 1.2204880 1.3699311 1.3861091 1.4112004 1.4298097 1.4482370 1.4799621 1.4926566 1.5549385 1.6390227 1.7072081 1.7340032 1.7687373 1.7892284 1.8339806 1.9810207 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3434.337 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.09091 206 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4344477 -3.4306560 -3.4300303 -3.4271132 -3.4263452 -3.4261249 -2.2895530 -2.2894387 -2.2888218 -2.2887394 -2.2872700 -2.2871039 -2.2870159 -2.2868130 -2.2855088 -2.2854328 -0.4503425 -0.3844483 0.0813036 0.1530377 0.1653485 0.2178678 0.2362653 0.2410026 0.3118724 0.3456495 0.3568646 0.3855739 0.4253002 0.4318014 0.4849951 0.4897287 0.5064122 0.5232497 0.7829400 0.8178202 0.8644290 0.9686211 1.0200964 1.0241454 1.0715519 1.0878132 1.1335188 1.2163329 1.3331741 1.3430232 1.4091719 1.4450279 1.4941021 1.4967036 1.5219831 1.5587701 1.6368759 1.6710119 1.7230408 1.7726426 1.8085238 1.8393698 1.9520735 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) : 0.0 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.18182 207 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4344482 -3.4306558 -3.4300284 -3.4271104 -3.4263445 -3.4261234 -2.2895701 -2.2894408 -2.2888053 -2.2887303 -2.2872147 -2.2870345 -2.2869818 -2.2868083 -2.2854893 -2.2853491 -0.4468374 -0.3892045 0.0847731 0.1452823 0.1694201 0.2160736 0.2318617 0.2532638 0.3117408 0.3444308 0.3585261 0.3857796 0.4253022 0.4314721 0.4726773 0.4784315 0.5130000 0.5408372 0.8059829 0.8082383 0.8551039 0.9368393 1.0147437 1.0267905 1.0808936 1.0929297 1.1693123 1.2041655 1.2631187 1.3157732 1.4310121 1.4365390 1.5414118 1.5470407 1.5698196 1.5762856 1.6316126 1.6435229 1.6644392 1.8041654 1.8146865 1.8304478 1.9670856 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2896.085 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.27273 208 MATRIX SIZE 507 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4344490 -3.4306580 -3.4300277 -3.4271107 -3.4263443 -3.4261255 -2.2895414 -2.2894355 -2.2888124 -2.2887662 -2.2871973 -2.2870996 -2.2870652 -2.2869234 -2.2854991 -2.2853661 -0.4411949 -0.3964685 0.0902311 0.1358092 0.1759083 0.2135693 0.2248710 0.2680422 0.3112547 0.3443067 0.3596706 0.3860670 0.4252867 0.4308516 0.4617183 0.4719764 0.5172278 0.5550867 0.7895569 0.8406983 0.8444060 0.9228937 1.0134577 1.0307959 1.0680415 1.0982535 1.1552609 1.1986862 1.2239424 1.3391926 1.4326423 1.4503669 1.5612227 1.5743556 1.5779840 1.5891938 1.6333871 1.6364588 1.6852336 1.7636869 1.8310354 1.8541844 1.9765007 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3413.975 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.36364 209 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4344491 -3.4306585 -3.4300276 -3.4271099 -3.4263448 -3.4261235 -2.2895259 -2.2894697 -2.2888425 -2.2887873 -2.2871919 -2.2870749 -2.2870303 -2.2869685 -2.2853629 -2.2852979 -0.4337221 -0.4054125 0.0972027 0.1261235 0.1843517 0.2112174 0.2159216 0.2808593 0.3102316 0.3462219 0.3594305 0.3863989 0.4252632 0.4299512 0.4539565 0.4702435 0.5196728 0.5629063 0.7738108 0.8281462 0.8825041 0.9289758 1.0184132 1.0352507 1.0457659 1.0920591 1.1098938 1.1492565 1.2710147 1.3935197 1.4352098 1.4472056 1.5341162 1.5372699 1.5846163 1.6215128 1.6380209 1.6591130 1.7495242 1.7701631 1.8138410 1.8524279 1.9625436 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) : 0.0 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6477.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3454.779 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 0.45455 210 MATRIX SIZE 506 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4344502 -3.4306585 -3.4300266 -3.4271109 -3.4263448 -3.4261244 -2.2895145 -2.2894646 -2.2888349 -2.2887662 -2.2871576 -2.2871354 -2.2870477 -2.2869619 -2.2854345 -2.2853167 -0.4248867 -0.4151146 0.1045983 0.1174166 0.1937464 0.2062025 0.2098043 0.2883815 0.3090524 0.3492277 0.3578642 0.3866042 0.4252542 0.4291884 0.4501155 0.4710095 0.5207916 0.5648037 0.7676475 0.8147663 0.9214094 0.9402468 1.0157614 1.0288137 1.0386119 1.0719578 1.0865459 1.1243153 1.3146221 1.4135600 1.4402646 1.4632338 1.5152037 1.5154533 1.5405139 1.6163933 1.6855144 1.7168427 1.7550207 1.7765316 1.8165895 1.8260616 1.9625875 1.9775443 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.00000 211 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4344610 -3.4307466 -3.4299524 -3.4270304 -3.4263481 -3.4261996 -2.2894278 -2.2893843 -2.2888079 -2.2887706 -2.2872937 -2.2870287 -2.2870165 -2.2867835 -2.2854085 -2.2853793 -0.4399939 -0.3801064 0.0970731 0.1401004 0.1410664 0.2222330 0.2315814 0.2382008 0.3178696 0.3405306 0.3551905 0.3757628 0.4245902 0.4263788 0.4804024 0.4927529 0.4984442 0.5001962 0.7675520 0.8091901 0.8688474 0.9776496 1.0004659 1.0427384 1.0942446 1.1106511 1.1313518 1.2553095 1.3696205 1.3705212 1.4009092 1.4391463 1.4653897 1.4799448 1.5426194 1.6055392 1.6249914 1.7105647 1.7315005 1.7625603 1.7642780 1.8521869 1.9863734 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) : 0.0 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)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3393.694 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.09091 212 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4344619 -3.4307461 -3.4299527 -3.4270317 -3.4263481 -3.4261987 -2.2894372 -2.2893927 -2.2888171 -2.2887638 -2.2873272 -2.2870687 -2.2869779 -2.2868113 -2.2854495 -2.2853768 -0.4389212 -0.3814860 0.0966598 0.1363845 0.1445561 0.2215550 0.2354513 0.2369411 0.3177924 0.3401715 0.3556189 0.3759075 0.4245680 0.4262979 0.4727517 0.4853250 0.5036654 0.5118489 0.7724837 0.8138633 0.8587082 0.9515145 1.0119785 1.0464272 1.0995204 1.1134586 1.1435804 1.2504875 1.3053554 1.3589298 1.4271604 1.4462646 1.4839078 1.5172214 1.5482423 1.6081732 1.6249310 1.6804500 1.7150541 1.7553212 1.8151490 1.8618925 1.9536588 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2861.947 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.18182 213 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4344619 -3.4307462 -3.4299530 -3.4270310 -3.4263478 -3.4261997 -2.2894401 -2.2893901 -2.2887844 -2.2887651 -2.2872955 -2.2871145 -2.2870344 -2.2868383 -2.2854792 -2.2853217 -0.4357627 -0.3854649 0.0959018 0.1301344 0.1510999 0.2193752 0.2307647 0.2477922 0.3174201 0.3396653 0.3565108 0.3763108 0.4245121 0.4260342 0.4620269 0.4770080 0.5114426 0.5285316 0.7834834 0.8264245 0.8363423 0.9154553 1.0176539 1.0648424 1.0991199 1.1103347 1.1695671 1.2277251 1.2614432 1.3201420 1.4270105 1.4856149 1.5226899 1.5457342 1.5750023 1.6137432 1.6402368 1.6460682 1.6927834 1.7868082 1.8215217 1.8802780 1.9363766 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12878.762 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2861.947 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.27273 214 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4344636 -3.4307443 -3.4299544 -3.4270304 -3.4263475 -3.4261998 -2.2894665 -2.2893975 -2.2887997 -2.2887484 -2.2872492 -2.2871193 -2.2870231 -2.2869221 -2.2854052 -2.2853258 -0.4306981 -0.3915983 0.0956642 0.1231410 0.1603771 0.2161247 0.2224843 0.2619970 0.3164674 0.3401657 0.3569812 0.3769003 0.4243894 0.4255793 0.4531342 0.4726400 0.5169687 0.5449690 0.7817238 0.8177239 0.8463527 0.8995996 1.0206127 1.0758332 1.0818552 1.1059872 1.1850025 1.1918567 1.2231263 1.3528798 1.4222597 1.4788898 1.5234236 1.5745369 1.6005332 1.6264692 1.6621412 1.6725856 1.6996208 1.7797186 1.8193210 1.8943400 1.9462758 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12802.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2844.979 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.36364 215 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4344631 -3.4307443 -3.4299548 -3.4270307 -3.4263474 -3.4261988 -2.2894655 -2.2893843 -2.2888012 -2.2887803 -2.2871835 -2.2871348 -2.2870190 -2.2869684 -2.2853445 -2.2853021 -0.4240344 -0.3992394 0.0963672 0.1169195 0.1716254 0.2095883 0.2153626 0.2744038 0.3149193 0.3422485 0.3563383 0.3774975 0.4242402 0.4249667 0.4469016 0.4724549 0.5204126 0.5578488 0.7608275 0.8064836 0.8736578 0.9154141 1.0157099 1.0473713 1.0740433 1.1058167 1.1400115 1.1971420 1.2313692 1.4061006 1.4191425 1.4527436 1.4965233 1.5861861 1.6221693 1.6501642 1.6644768 1.7161580 1.7278289 1.7908102 1.8286384 1.8827635 1.9392108 1.9999568 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12650.601 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2811.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.27778 0.45455 216 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4344621 -3.4307447 -3.4299548 -3.4270304 -3.4263475 -3.4261987 -2.2894231 -2.2893603 -2.2888010 -2.2887580 -2.2871449 -2.2871047 -2.2870281 -2.2870161 -2.2853473 -2.2852876 -0.4162349 -0.4076178 0.0974797 0.1128970 0.1837973 0.1980179 0.2132278 0.2816445 0.3135348 0.3448601 0.3548775 0.3778829 0.4241613 0.4244492 0.4437602 0.4739642 0.5220814 0.5646892 0.7459210 0.7970100 0.9080078 0.9319336 0.9979577 1.0295149 1.0600812 1.1031427 1.1189467 1.1879883 1.2704135 1.3713702 1.4488890 1.4725415 1.4949878 1.5609858 1.6008493 1.6420404 1.7187229 1.7646143 1.7707871 1.7878982 1.8217125 1.8428282 1.9504393 1.9860914 1.9943669 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4018.459 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6027.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3214.768 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.00000 217 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4343476 -3.4314519 -3.4292617 -3.4269370 -3.4264665 -3.4262897 -2.2893359 -2.2892814 -2.2887731 -2.2886373 -2.2873121 -2.2870558 -2.2868956 -2.2867879 -2.2853344 -2.2853117 -0.4272526 -0.3788455 0.1141570 0.1173618 0.1248978 0.2235450 0.2317102 0.2397251 0.3252780 0.3376618 0.3535552 0.3661489 0.4204793 0.4240045 0.4665917 0.4793523 0.4951328 0.4985775 0.7706872 0.7988318 0.8567397 0.9394209 1.0073592 1.0558904 1.0915377 1.1430667 1.1904573 1.2946394 1.3442121 1.3445957 1.4245610 1.4533181 1.4754461 1.4830420 1.5930299 1.6247267 1.6536371 1.6878898 1.6942699 1.7474491 1.8270603 1.8854926 1.9221833 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.09091 218 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4343481 -3.4314523 -3.4292627 -3.4269379 -3.4264665 -3.4262905 -2.2893376 -2.2892871 -2.2887882 -2.2886395 -2.2873305 -2.2870986 -2.2869040 -2.2868226 -2.2853808 -2.2853060 -0.4263378 -0.3798880 0.1063825 0.1177716 0.1314602 0.2229117 0.2348713 0.2384038 0.3250376 0.3376156 0.3537860 0.3663643 0.4204322 0.4238843 0.4612047 0.4779936 0.5011779 0.5030871 0.7678161 0.8110251 0.8437632 0.9389988 0.9968212 1.0530000 1.1044840 1.1422685 1.1958575 1.2742088 1.3149410 1.3829718 1.4045612 1.4367137 1.4912922 1.5203669 1.5908716 1.6196682 1.6514494 1.6758057 1.7165449 1.7657288 1.8279609 1.8957332 1.9179358 1.9855660 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) : 0.0 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) : 0.0 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)) : 0.020 6477.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3454.779 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.18182 219 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4343498 -3.4314527 -3.4292654 -3.4269392 -3.4264658 -3.4262925 -2.2893461 -2.2893002 -2.2888153 -2.2887308 -2.2873467 -2.2871749 -2.2870208 -2.2868766 -2.2854449 -2.2853293 -0.4236529 -0.3829168 0.0976418 0.1134719 0.1432724 0.2201288 0.2333399 0.2450620 0.3241692 0.3378551 0.3542895 0.3669493 0.4202727 0.4235393 0.4534917 0.4739060 0.5103726 0.5166174 0.7672882 0.8141924 0.8418233 0.9103199 1.0038230 1.0614456 1.0986104 1.1295555 1.2081162 1.2669839 1.2894656 1.3424374 1.4207275 1.4651912 1.5116806 1.5236300 1.5890076 1.6288329 1.6663375 1.7159597 1.7327096 1.7721470 1.8328984 1.8895166 1.9268020 1.9682322 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3413.975 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.27273 220 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4343495 -3.4314529 -3.4292662 -3.4269384 -3.4264661 -3.4262909 -2.2893465 -2.2893101 -2.2887976 -2.2887370 -2.2873005 -2.2871552 -2.2870260 -2.2869247 -2.2853300 -2.2852524 -0.4193752 -0.3876461 0.0908793 0.1080177 0.1560712 0.2155919 0.2266790 0.2572243 0.3225606 0.3390336 0.3545633 0.3677869 0.4200203 0.4230468 0.4473567 0.4717732 0.5169810 0.5346452 0.7662545 0.7919540 0.8662512 0.8870643 1.0098244 1.0661223 1.0771789 1.1286092 1.2050671 1.2273994 1.2861152 1.3713732 1.4044078 1.4602685 1.4862159 1.5716622 1.6142900 1.6567556 1.7079358 1.7357684 1.7601919 1.7896260 1.7958722 1.8899081 1.9424662 1.9709273 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3434.337 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.36364 221 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4343499 -3.4314533 -3.4292669 -3.4269379 -3.4264663 -3.4262913 -2.2893976 -2.2893059 -2.2887991 -2.2887181 -2.2872216 -2.2871939 -2.2870345 -2.2869887 -2.2853271 -2.2852543 -0.4138029 -0.3936371 0.0865463 0.1032501 0.1691125 0.2088346 0.2202985 0.2678957 0.3206358 0.3410986 0.3541398 0.3686104 0.4197568 0.4225935 0.4429857 0.4723871 0.5219237 0.5514141 0.7480949 0.7851556 0.8615085 0.9177485 0.9885090 1.0522197 1.0769772 1.1423083 1.1682487 1.2247655 1.2771643 1.3743413 1.4331786 1.4391872 1.4641249 1.6230067 1.6635930 1.6848167 1.6959937 1.7252594 1.7976447 1.8067577 1.8157782 1.8929990 1.9344942 1.9547890 1.9891755 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.33333 0.45455 222 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4343489 -3.4314533 -3.4292659 -3.4269379 -3.4264653 -3.4262906 -2.2893619 -2.2892571 -2.2887299 -2.2887041 -2.2871873 -2.2871297 -2.2870431 -2.2870040 -2.2853081 -2.2852359 -0.4073786 -0.4003114 0.0845368 0.1004556 0.1808731 0.1998504 0.2171002 0.2740510 0.3192749 0.3430147 0.3533059 0.3691584 0.4196002 0.4223404 0.4406550 0.4737969 0.5246318 0.5623968 0.7312844 0.7800829 0.8816072 0.9143054 0.9948103 1.0374970 1.0668998 1.1219661 1.1832998 1.2312031 1.2726752 1.3381947 1.4303920 1.4405206 1.5194921 1.5918566 1.6785963 1.7018726 1.7354396 1.7406392 1.7962407 1.8008171 1.8442448 1.8992223 1.9307228 1.9446483 1.9683477 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.00000 223 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4341129 -3.4321273 -3.4286106 -3.4268367 -3.4266993 -3.4263945 -2.2892604 -2.2892461 -2.2887294 -2.2886837 -2.2873771 -2.2872180 -2.2869112 -2.2868555 -2.2853559 -2.2853177 -0.4142219 -0.3799699 0.0988249 0.1040693 0.1400142 0.2155433 0.2369663 0.2415814 0.3332948 0.3380528 0.3512524 0.3578949 0.4154335 0.4227568 0.4569384 0.4630455 0.4944008 0.4968452 0.7833680 0.7929656 0.8380181 0.9012838 1.0255519 1.0739170 1.0927750 1.1387810 1.2458482 1.2710901 1.3498819 1.3878527 1.4479579 1.4678166 1.4903199 1.4968367 1.5810817 1.6229566 1.6515676 1.6726976 1.7084909 1.8002820 1.8091876 1.8702458 1.9403756 1.9532973 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.09091 224 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341116 -3.4321276 -3.4286102 -3.4268350 -3.4266991 -3.4263947 -2.2892572 -2.2892013 -2.2887048 -2.2886727 -2.2873505 -2.2871818 -2.2869065 -2.2868225 -2.2853256 -2.2852581 -0.4135168 -0.3806319 0.0951069 0.1022812 0.1442302 0.2159305 0.2380632 0.2410966 0.3326310 0.3384750 0.3514780 0.3581244 0.4153925 0.4224084 0.4530242 0.4653495 0.4972928 0.5014329 0.7680285 0.8116410 0.8273917 0.9163808 1.0020832 1.0652394 1.1037454 1.1306468 1.2434470 1.2887559 1.3651321 1.3822225 1.4112902 1.4531601 1.5019012 1.5106028 1.5915000 1.6173086 1.6463634 1.7112616 1.7200123 1.8026687 1.8172499 1.8699356 1.9163514 1.9729034 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3413.975 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.18182 225 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341119 -3.4321295 -3.4286117 -3.4268378 -3.4266987 -3.4263953 -2.2892693 -2.2892181 -2.2887248 -2.2886808 -2.2873297 -2.2872459 -2.2870002 -2.2869033 -2.2853819 -2.2853024 -0.4114593 -0.3825787 0.0874219 0.0976629 0.1537807 0.2153012 0.2370927 0.2446210 0.3309761 0.3395224 0.3520701 0.3587006 0.4152957 0.4215035 0.4483477 0.4660568 0.5070095 0.5119428 0.7577292 0.7918764 0.8557845 0.9184156 0.9813077 1.0623485 1.0832068 1.1193013 1.2709237 1.3010051 1.3325264 1.3788020 1.4200115 1.4376856 1.4844858 1.5213180 1.5840649 1.6693073 1.6915884 1.7277056 1.7493725 1.8125945 1.8301910 1.8646449 1.8941383 1.9867476 1.9980545 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12500.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.27273 226 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341118 -3.4321291 -3.4286119 -3.4268367 -3.4266990 -3.4263936 -2.2892709 -2.2892200 -2.2887272 -2.2886808 -2.2872809 -2.2872064 -2.2870009 -2.2869147 -2.2852672 -2.2852271 -0.4082170 -0.3856781 0.0799327 0.0919580 0.1651117 0.2126171 0.2323141 0.2528176 0.3289586 0.3409665 0.3527653 0.3594281 0.4151661 0.4205450 0.4448642 0.4662374 0.5171914 0.5281871 0.7532144 0.7698300 0.8808535 0.8966326 0.9847685 1.0437529 1.0806935 1.1188311 1.2385637 1.2933526 1.3450358 1.3844765 1.4010754 1.4422537 1.4651035 1.5464051 1.6288944 1.7212546 1.7363305 1.7495887 1.7615256 1.8013659 1.8385237 1.8629714 1.8910113 1.9813269 1.9942319 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.36364 227 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341126 -3.4321293 -3.4286116 -3.4268357 -3.4266983 -3.4263950 -2.2892708 -2.2892095 -2.2887145 -2.2886893 -2.2872753 -2.2872044 -2.2870365 -2.2869969 -2.2852509 -2.2852226 -0.4040628 -0.3897050 0.0745098 0.0869273 0.1764861 0.2085865 0.2265748 0.2605476 0.3271495 0.3425074 0.3531060 0.3601653 0.4150486 0.4198633 0.4422672 0.4671847 0.5252433 0.5457773 0.7392553 0.7661654 0.8545596 0.9180942 0.9726133 1.0520583 1.0845529 1.1328093 1.1835585 1.2731416 1.3486223 1.3525575 1.4258235 1.4432276 1.4690504 1.6089854 1.6863947 1.7086054 1.7406514 1.7622058 1.7894584 1.8135320 1.8561930 1.8739782 1.8810562 1.9597746 1.9966991 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.38889 0.45455 228 MATRIX SIZE 498 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4341120 -3.4321295 -3.4286124 -3.4268362 -3.4266983 -3.4263926 -2.2892717 -2.2892202 -2.2886899 -2.2886828 -2.2871965 -2.2871589 -2.2870492 -2.2869947 -2.2852542 -2.2851775 -0.3993837 -0.3943093 0.0717656 0.0839847 0.1857270 0.2038426 0.2225750 0.2650397 0.3260739 0.3435890 0.3530729 0.3606851 0.4149788 0.4195511 0.4407787 0.4681416 0.5297927 0.5581506 0.7264294 0.7660598 0.8578252 0.8875753 1.0097274 1.0490526 1.0758423 1.1398538 1.1778286 1.2343725 1.3353094 1.3513303 1.4176415 1.4310678 1.5451745 1.6170115 1.6914756 1.7296807 1.7473597 1.7759646 1.7918978 1.8054566 1.8670912 1.8784521 1.9119418 1.9379179 1.9755347 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.00000 229 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4337588 -3.4327505 -3.4280117 -3.4270425 -3.4267277 -3.4265025 -2.2892400 -2.2892140 -2.2887317 -2.2886693 -2.2873723 -2.2872919 -2.2868715 -2.2868530 -2.2853159 -2.2853132 -0.4019857 -0.3841818 0.0880986 0.0918926 0.1619924 0.2016626 0.2411685 0.2429824 0.3406273 0.3410306 0.3484684 0.3516128 0.4130106 0.4195269 0.4507016 0.4516365 0.4941712 0.4953716 0.7937400 0.8015970 0.8217354 0.8657171 1.0494118 1.0885978 1.0940497 1.1276367 1.2460640 1.2460834 1.4106273 1.4169766 1.4650347 1.4947966 1.5013856 1.5407296 1.5793583 1.5905044 1.6171122 1.6216463 1.7425280 1.7774030 1.8239355 1.8760325 1.9419136 1.9851988 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.09091 230 MATRIX SIZE 500 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4337583 -3.4327510 -3.4280108 -3.4270422 -3.4267266 -3.4265027 -2.2892440 -2.2891941 -2.2887460 -2.2887101 -2.2873403 -2.2872672 -2.2869026 -2.2868218 -2.2853291 -2.2852479 -0.4015503 -0.3844505 0.0854893 0.0899305 0.1645820 0.2025963 0.2413923 0.2430813 0.3390107 0.3423933 0.3485735 0.3519247 0.4129548 0.4190550 0.4484998 0.4541454 0.4968698 0.4996347 0.7726575 0.7979081 0.8360737 0.8866716 1.0242771 1.0719104 1.0965522 1.1157230 1.2540615 1.2947948 1.3984968 1.4029826 1.4433383 1.4796387 1.4940313 1.5437124 1.5786317 1.6102166 1.6259903 1.6615401 1.7519811 1.7801658 1.8251281 1.8826969 1.9360013 1.9878457 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) : 0.0 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)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.18182 231 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4337588 -3.4327500 -3.4280115 -3.4270410 -3.4267284 -3.4265037 -2.2892414 -2.2891894 -2.2887359 -2.2887011 -2.2873271 -2.2872451 -2.2869440 -2.2868917 -2.2853145 -2.2852903 -0.4002936 -0.3852599 0.0792482 0.0849045 0.1711032 0.2043508 0.2406883 0.2447349 0.3371585 0.3435271 0.3491646 0.3525496 0.4128129 0.4180074 0.4468198 0.4561536 0.5061869 0.5099394 0.7552778 0.7731126 0.8731827 0.9154104 0.9792271 1.0361715 1.0882494 1.1114471 1.3005666 1.3473374 1.3559469 1.3791404 1.4170768 1.4569283 1.4793567 1.5427384 1.5985560 1.6546461 1.6757763 1.6948292 1.7656406 1.7940474 1.8348154 1.8973357 1.9272710 1.9837465 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) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.27273 232 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4337592 -3.4327518 -3.4280126 -3.4270414 -3.4267272 -3.4265033 -2.2892619 -2.2892154 -2.2887161 -2.2887086 -2.2872929 -2.2872353 -2.2869899 -2.2869248 -2.2852521 -2.2852419 -0.3983586 -0.3866081 0.0722801 0.0787332 0.1793260 0.2053464 0.2380794 0.2483990 0.3354944 0.3442466 0.3503986 0.3530817 0.4126176 0.4170371 0.4456095 0.4573944 0.5189751 0.5247652 0.7457102 0.7538803 0.8921121 0.9148917 0.9660604 1.0112678 1.0910342 1.1113259 1.2697559 1.3262774 1.3640217 1.3771438 1.4237537 1.4457207 1.5002447 1.5366866 1.6520105 1.6866843 1.7088700 1.7267915 1.7680010 1.8170814 1.8437205 1.9153172 1.9230578 1.9653117 1.9980452 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.36364 233 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4337595 -3.4327523 -3.4280129 -3.4270416 -3.4267272 -3.4265041 -2.2892759 -2.2892231 -2.2887276 -2.2887065 -2.2872511 -2.2872200 -2.2870363 -2.2870067 -2.2852615 -2.2852294 -0.3959625 -0.3884641 0.0667464 0.0733536 0.1874013 0.2051251 0.2344969 0.2522221 0.3342611 0.3447386 0.3517817 0.3533680 0.4124552 0.4164195 0.4445676 0.4583363 0.5304091 0.5409902 0.7361104 0.7505079 0.8594920 0.8981026 0.9867145 1.0375938 1.0943746 1.1158452 1.2111378 1.2712692 1.3544606 1.3707748 1.4522116 1.4893073 1.5008417 1.5810664 1.6855058 1.7019949 1.7132647 1.7611065 1.7817931 1.8086889 1.8581598 1.9057154 1.9302587 1.9669409 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3313.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.44444 0.45455 234 MATRIX SIZE 499 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4337590 -3.4327523 -3.4280126 -3.4270417 -3.4267270 -3.4265017 -2.2892517 -2.2892284 -2.2887456 -2.2887398 -2.2872173 -2.2871999 -2.2870375 -2.2870296 -2.2852513 -2.2851683 -0.3933863 -0.3907190 0.0637767 0.0702478 0.1932420 0.2040823 0.2316925 0.2545518 0.3336197 0.3450285 0.3527498 0.3533914 0.4123700 0.4161508 0.4439084 0.4589193 0.5370673 0.5521960 0.7306145 0.7535098 0.8452469 0.8632340 1.0307874 1.0553212 1.0879736 1.1334577 1.1723612 1.2200854 1.3485035 1.3625053 1.4648046 1.4828489 1.5673914 1.6317327 1.6494142 1.6826395 1.7524876 1.7777036 1.7894691 1.8110210 1.8691055 1.8900310 1.9293531 1.9773769 1.9924247 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4267.469 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.00000 235 MATRIX SIZE 504 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4333018 -3.4333018 -3.4274828 -3.4274828 -3.4266152 -3.4266152 -2.2892453 -2.2892453 -2.2887522 -2.2887522 -2.2873543 -2.2873543 -2.2868613 -2.2868613 -2.2852909 -2.2852909 -0.3916667 -0.3916667 0.0859770 0.0859770 0.1832251 0.1832251 0.2430883 0.2430883 0.3447599 0.3447599 0.3466727 0.3466727 0.4148872 0.4148872 0.4482214 0.4482214 0.4944521 0.4944521 0.8009529 0.8009529 0.8347707 0.8347707 1.0727235 1.0727235 1.1129488 1.1129488 1.2384886 1.2384886 1.4304091 1.4304091 1.4972041 1.4972041 1.5431046 1.5431046 1.5789184 1.5789184 1.5892861 1.5892861 1.7397531 1.7397531 1.8711786 1.8711786 1.9733228 1.9733228 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4216.867 Mflops Seclr4(Backtransform (CPU)) : 0.010 378.006 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.09091 236 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4333001 -3.4333001 -3.4274830 -3.4274830 -3.4266155 -3.4266155 -2.2892327 -2.2892327 -2.2887438 -2.2887438 -2.2873321 -2.2873321 -2.2868743 -2.2868743 -2.2853272 -2.2853272 -0.3915603 -0.3915603 0.0837810 0.0837810 0.1848568 0.1848568 0.2432233 0.2432233 0.3439937 0.3439937 0.3474916 0.3474916 0.4146651 0.4146651 0.4485689 0.4485689 0.4979270 0.4979270 0.7826762 0.7826762 0.8585290 0.8585290 1.0518855 1.0518855 1.1035871 1.1035871 1.2722968 1.2722968 1.4124188 1.4124188 1.4740961 1.4740961 1.5391094 1.5391094 1.5797072 1.5797072 1.6336460 1.6336460 1.7423549 1.7423549 1.8780179 1.8780179 1.9722092 1.9722092 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.18182 237 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4333003 -3.4333003 -3.4274840 -3.4274840 -3.4266153 -3.4266153 -2.2892486 -2.2892486 -2.2887468 -2.2887468 -2.2873010 -2.2873010 -2.2869166 -2.2869166 -2.2852855 -2.2852855 -0.3912741 -0.3912741 0.0782629 0.0782629 0.1889027 0.1889027 0.2434700 0.2434700 0.3428750 0.3428750 0.3488043 0.3488043 0.4141508 0.4141508 0.4492555 0.4492555 0.5077831 0.5077831 0.7604838 0.7604838 0.8947699 0.8947699 1.0035616 1.0035616 1.1007399 1.1007399 1.3300903 1.3300903 1.3710771 1.3710771 1.4369048 1.4369048 1.5383300 1.5383300 1.6221086 1.6221086 1.6646725 1.6646725 1.7625012 1.7625012 1.8940808 1.8940808 1.9669574 1.9669574 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4166.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.27273 238 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4333001 -3.4333001 -3.4274835 -3.4274835 -3.4266153 -3.4266153 -2.2892220 -2.2892220 -2.2887325 -2.2887325 -2.2872462 -2.2872462 -2.2869432 -2.2869432 -2.2852523 -2.2852523 -0.3908971 -0.3908971 0.0716965 0.0716965 0.1936758 0.1936758 0.2435369 0.2435369 0.3420015 0.3420015 0.3500607 0.3500607 0.4136527 0.4136527 0.4497748 0.4497748 0.5218533 0.5218533 0.7456728 0.7456728 0.9083384 0.9083384 0.9797637 0.9797637 1.1022202 1.1022202 1.3024697 1.3024697 1.3714980 1.3714980 1.4451513 1.4451513 1.5433746 1.5433746 1.6623397 1.6623397 1.6806475 1.6806475 1.7924414 1.7924414 1.9085530 1.9085530 1.9567408 1.9567408 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4267.469 Mflops Seclr4(Backtransform (CPU)) : 0.010 381.024 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.36364 239 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4333014 -3.4333014 -3.4274839 -3.4274839 -3.4266162 -3.4266162 -2.2892317 -2.2892317 -2.2887509 -2.2887509 -2.2872402 -2.2872402 -2.2870609 -2.2870609 -2.2852523 -2.2852523 -0.3905497 -0.3905497 0.0661681 0.0661681 0.1977173 0.1977173 0.2433217 0.2433217 0.3414468 0.3414468 0.3510718 0.3510718 0.4132930 0.4132930 0.4500074 0.4500074 0.5359681 0.5359681 0.7399330 0.7399330 0.8753383 0.8753383 1.0124172 1.0124172 1.1046533 1.1046533 1.2421656 1.2421656 1.3616740 1.3616740 1.4969631 1.4969631 1.5572600 1.5572600 1.6537634 1.6537634 1.7378309 1.7378309 1.7883006 1.7883006 1.9131041 1.9131041 1.9580015 1.9580015 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6027.689 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4018.459 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.50000 0.45455 240 MATRIX SIZE 494 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4333001 -3.4333001 -3.4274839 -3.4274839 -3.4266135 -3.4266135 -2.2891962 -2.2891962 -2.2886836 -2.2886836 -2.2871815 -2.2871815 -2.2870185 -2.2870185 -2.2851475 -2.2851475 -0.3903412 -0.3903412 0.0630687 0.0630687 0.2000306 0.2000306 0.2430595 0.2430595 0.3412078 0.3412078 0.3516663 0.3516663 0.4131298 0.4131298 0.4500768 0.4500768 0.5449379 0.5449379 0.7409417 0.7409417 0.8476435 0.8476435 1.0487527 1.0487527 1.1071805 1.1071805 1.1951571 1.1951571 1.3534364 1.3534364 1.5230173 1.5230173 1.5922978 1.5922978 1.6395957 1.6395957 1.7493645 1.7493645 1.7987707 1.7987707 1.9141587 1.9141587 1.9514677 1.9514677 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.00000 241 MATRIX SIZE 502 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4346050 -3.4314769 -3.4292398 -3.4269629 -3.4262876 -3.4262041 -2.2893784 -2.2893514 -2.2887993 -2.2887627 -2.2874053 -2.2870870 -2.2869278 -2.2868056 -2.2853539 -2.2853528 -0.4289052 -0.3767069 0.1125715 0.1280672 0.1283967 0.2183948 0.2286423 0.2363118 0.3218740 0.3351890 0.3523125 0.3642501 0.4227184 0.4254110 0.4735432 0.4877943 0.4892446 0.4930769 0.7542631 0.7889117 0.8506665 0.9382041 1.0015545 1.1119886 1.1202267 1.1223161 1.1688018 1.2744582 1.3782308 1.3785925 1.3993690 1.4139293 1.4946786 1.5469342 1.5805975 1.5895613 1.6649121 1.7004797 1.7178528 1.7294803 1.7715420 1.8193390 1.9928752 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) : 0.0 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)) : 0.010 12726.353 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2828.078 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.09091 242 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4346040 -3.4314780 -3.4292409 -3.4269646 -3.4262867 -3.4262036 -2.2893727 -2.2893446 -2.2888107 -2.2886888 -2.2873178 -2.2871238 -2.2869415 -2.2868299 -2.2854153 -2.2853325 -0.4279414 -0.3778656 0.1121682 0.1256724 0.1297660 0.2215199 0.2299987 0.2335508 0.3216704 0.3350548 0.3526118 0.3645051 0.4226704 0.4254011 0.4665894 0.4785429 0.4993176 0.5018174 0.7617633 0.7932219 0.8371965 0.9374459 0.9902837 1.1131855 1.1201204 1.1457001 1.1640302 1.2692462 1.3182864 1.3335942 1.4443638 1.4842808 1.5022135 1.5330528 1.5962148 1.6033003 1.6429452 1.6637470 1.6986702 1.7713426 1.8055596 1.8291849 1.9890033 1.9934497 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3434.337 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.18182 243 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4346041 -3.4314789 -3.4292403 -3.4269642 -3.4262883 -3.4262037 -2.2893536 -2.2893303 -2.2888109 -2.2887192 -2.2872983 -2.2871860 -2.2870242 -2.2868596 -2.2854505 -2.2853173 -0.4251095 -0.3812209 0.1100611 0.1207312 0.1347884 0.2222824 0.2256891 0.2399684 0.3208498 0.3351047 0.3532667 0.3652022 0.4225161 0.4254052 0.4555460 0.4724395 0.5084473 0.5175937 0.7835829 0.8038688 0.8104548 0.9050601 1.0057058 1.1166940 1.1174698 1.1491296 1.1662924 1.2401045 1.2747362 1.3154710 1.4662357 1.5118403 1.5404917 1.5644531 1.5966676 1.6209672 1.6416374 1.6559549 1.6644088 1.8134287 1.8463070 1.8519921 1.9370300 1.9948324 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.27273 244 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4346049 -3.4314767 -3.4292418 -3.4269632 -3.4262873 -3.4262028 -2.2893925 -2.2892993 -2.2888055 -2.2887233 -2.2872445 -2.2871508 -2.2869984 -2.2869124 -2.2853370 -2.2852639 -0.4205856 -0.3864293 0.1051376 0.1183428 0.1428927 0.2139150 0.2199603 0.2545397 0.3191448 0.3361877 0.3536752 0.3661170 0.4222416 0.4253928 0.4461467 0.4701775 0.5155559 0.5346834 0.7794966 0.8132333 0.8178784 0.8757627 1.0289839 1.0900337 1.1115116 1.1377616 1.1646437 1.2125470 1.2379089 1.3694723 1.4336482 1.5032039 1.5562928 1.5958199 1.6152581 1.6482597 1.6690707 1.6699019 1.6955431 1.7948296 1.8608417 1.8840624 1.9390792 1.9959014 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3413.975 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.36364 245 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4346045 -3.4314779 -3.4292434 -3.4269644 -3.4262868 -3.4262034 -2.2893974 -2.2892656 -2.2888281 -2.2887783 -2.2871891 -2.2871673 -2.2870449 -2.2870024 -2.2853120 -2.2852850 -0.4146684 -0.3929760 0.1001046 0.1178761 0.1535469 0.1999374 0.2175038 0.2672003 0.3168962 0.3383313 0.3533406 0.3669358 0.4218340 0.4253562 0.4397478 0.4707948 0.5200898 0.5509324 0.7514671 0.8008214 0.8619669 0.8856643 1.0236651 1.0376623 1.1015458 1.1377306 1.1759483 1.2020420 1.2198501 1.3803833 1.4444518 1.5014128 1.5536464 1.5748173 1.6269451 1.6572693 1.7226639 1.7300463 1.7543586 1.7629775 1.8736930 1.8816530 1.9474021 1.9926066 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3413.975 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 0.45455 246 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4346066 -3.4314774 -3.4292437 -3.4269629 -3.4262870 -3.4262037 -2.2893401 -2.2892949 -2.2888418 -2.2888209 -2.2871741 -2.2871635 -2.2870786 -2.2870439 -2.2853392 -2.2852709 -0.4078082 -0.4002103 0.0972459 0.1178653 0.1650103 0.1865210 0.2160021 0.2745075 0.3151848 0.3404048 0.3525190 0.3674272 0.4214836 0.4253730 0.4366323 0.4721600 0.5222416 0.5619418 0.7325314 0.7883069 0.9107180 0.9124148 0.9820032 0.9929731 1.1077594 1.1391547 1.1705824 1.2123333 1.2240154 1.3355184 1.5040997 1.5206657 1.5546793 1.5576042 1.6039059 1.6271051 1.7781896 1.7817080 1.7893958 1.8101398 1.8434234 1.8480847 1.9464311 1.9736984 1.9878584 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.00000 247 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4346154 -3.4321783 -3.4285664 -3.4268852 -3.4263538 -3.4262136 -2.2892651 -2.2892640 -2.2887599 -2.2887423 -2.2873394 -2.2872073 -2.2869045 -2.2868075 -2.2853050 -2.2852701 -0.4167564 -0.3745403 0.1103373 0.1112709 0.1337304 0.2183102 0.2281708 0.2357655 0.3269941 0.3328240 0.3487063 0.3537437 0.4186458 0.4259051 0.4621834 0.4757528 0.4857130 0.4923603 0.7506684 0.7716699 0.8254876 0.8981248 1.0183745 1.1227425 1.1353474 1.1894217 1.2049375 1.3111147 1.3538282 1.3574079 1.4126962 1.4308450 1.5303601 1.5457536 1.6377781 1.6502452 1.6516596 1.6569504 1.6891195 1.7521630 1.7836976 1.8513604 1.9251405 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.09091 248 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4346162 -3.4321776 -3.4285656 -3.4268869 -3.4263549 -3.4262140 -2.2892804 -2.2892521 -2.2887703 -2.2887525 -2.2874057 -2.2871814 -2.2869177 -2.2868546 -2.2853745 -2.2852893 -0.4159410 -0.3754269 0.1100758 0.1107496 0.1326899 0.2230557 0.2269072 0.2333209 0.3263854 0.3330778 0.3490254 0.3541505 0.4186388 0.4258459 0.4570556 0.4722267 0.4926550 0.4979132 0.7540085 0.7802656 0.8105231 0.9132976 0.9899089 1.1280797 1.1472871 1.1781886 1.2112247 1.2962198 1.3162951 1.3558182 1.4191809 1.4889883 1.5242655 1.5564599 1.6078900 1.6289145 1.6515632 1.6779790 1.7315417 1.7469609 1.7942018 1.8671038 1.9239275 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) : 0.0 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)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3393.694 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.18182 249 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4346165 -3.4321785 -3.4285659 -3.4268862 -3.4263568 -3.4262137 -2.2892565 -2.2892284 -2.2887648 -2.2887515 -2.2873625 -2.2872137 -2.2869871 -2.2868686 -2.2854043 -2.2852672 -0.4135509 -0.3780091 0.1061082 0.1110890 0.1332951 0.2207150 0.2279448 0.2356647 0.3246167 0.3339277 0.3498438 0.3551634 0.4185993 0.4257289 0.4483027 0.4682464 0.5052928 0.5090859 0.7657393 0.7841593 0.8033621 0.9110254 0.9728528 1.1233462 1.1295547 1.1697724 1.2160861 1.2729333 1.3047180 1.3343786 1.4480133 1.5083960 1.5455984 1.5738945 1.6020835 1.6297171 1.6558336 1.7156615 1.7217899 1.7870690 1.8244128 1.8988102 1.9121463 1.9661742 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) : 0.0 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)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.27273 250 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4346153 -3.4321795 -3.4285661 -3.4268871 -3.4263548 -3.4262131 -2.2892740 -2.2891979 -2.2887557 -2.2887382 -2.2872632 -2.2872139 -2.2870465 -2.2869000 -2.2852749 -2.2852549 -0.4097553 -0.3820582 0.0996327 0.1116153 0.1387378 0.2093663 0.2239221 0.2491810 0.3220811 0.3353925 0.3507058 0.3564130 0.4185274 0.4255494 0.4407421 0.4665427 0.5146237 0.5257666 0.7583604 0.7867564 0.8353498 0.8693077 0.9996778 1.0739118 1.1147953 1.1601071 1.2123554 1.2404055 1.2980625 1.3820046 1.4130709 1.5068156 1.5617617 1.6006136 1.6256527 1.6817297 1.6864099 1.7032404 1.7601315 1.8062011 1.8403934 1.8966192 1.9271119 1.9611752 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.36364 251 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4346158 -3.4321796 -3.4285672 -3.4268856 -3.4263546 -3.4262136 -2.2893120 -2.2892224 -2.2887625 -2.2887391 -2.2872261 -2.2872115 -2.2870516 -2.2869731 -2.2852612 -2.2852285 -0.4048350 -0.3872139 0.0938377 0.1120826 0.1478137 0.1954729 0.2208472 0.2604639 0.3195477 0.3370871 0.3511705 0.3574861 0.4184244 0.4253899 0.4355099 0.4666071 0.5204604 0.5439677 0.7384007 0.7956216 0.8467989 0.8821075 0.9883189 1.0434052 1.0922764 1.1644620 1.2054818 1.2223863 1.2878272 1.3538830 1.4701837 1.5039884 1.5407842 1.6297191 1.6664568 1.6783904 1.7350299 1.7430996 1.7766075 1.8076875 1.8601615 1.9045100 1.9304381 1.9659964 1.9928937 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.33333 0.45455 252 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4346163 -3.4321792 -3.4285667 -3.4268856 -3.4263550 -3.4262136 -2.2892869 -2.2892000 -2.2887794 -2.2887418 -2.2871956 -2.2871596 -2.2870879 -2.2870656 -2.2852997 -2.2852162 -0.3992096 -0.3929808 0.0905963 0.1123576 0.1576478 0.1829774 0.2191141 0.2668169 0.3178911 0.3383007 0.3512242 0.3581106 0.4183568 0.4252933 0.4328941 0.4671626 0.5233171 0.5570584 0.7257810 0.7817389 0.8780853 0.9143278 0.9559174 0.9969232 1.1093615 1.1755341 1.1983114 1.2061282 1.2851012 1.3210269 1.5077039 1.5194210 1.5559336 1.6276832 1.6459615 1.6663276 1.7653094 1.7937740 1.8083388 1.8493522 1.8500489 1.9024759 1.9179865 1.9500516 1.9862382 1.9981431 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6212.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3313.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.00000 253 MATRIX SIZE 499 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4344946 -3.4328245 -3.4279470 -3.4268007 -3.4264396 -3.4263369 -2.2891871 -2.2891597 -2.2887642 -2.2887519 -2.2873885 -2.2872489 -2.2868734 -2.2868150 -2.2852873 -2.2852849 -0.4044828 -0.3745920 0.0944160 0.0975847 0.1534487 0.2176142 0.2277240 0.2358487 0.3320579 0.3334284 0.3452772 0.3456220 0.4153337 0.4256873 0.4529544 0.4601379 0.4860268 0.4914004 0.7575535 0.7611447 0.8003960 0.8601901 1.0449999 1.1353142 1.1504861 1.1809343 1.2670993 1.2965052 1.3564072 1.3958777 1.4415844 1.4535516 1.5415751 1.5543239 1.6085994 1.6230383 1.6458915 1.6971532 1.7236417 1.7621481 1.8111462 1.8424220 1.9185365 1.9484894 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) : 0.0 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)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.09091 254 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4344954 -3.4328239 -3.4279469 -3.4268001 -3.4264407 -3.4263371 -2.2892205 -2.2891527 -2.2887918 -2.2887493 -2.2873778 -2.2872518 -2.2869067 -2.2868296 -2.2853562 -2.2852568 -0.4038613 -0.3751662 0.0940616 0.0970076 0.1522844 0.2190665 0.2277731 0.2347648 0.3303251 0.3347925 0.3451460 0.3465875 0.4153375 0.4254576 0.4491243 0.4606204 0.4896912 0.4965456 0.7477616 0.7810829 0.7859669 0.8797931 1.0106185 1.1384715 1.1442500 1.1782072 1.2696431 1.3068796 1.3535519 1.3917069 1.4069528 1.4989731 1.5330505 1.5547018 1.6017413 1.6140795 1.6851651 1.7115999 1.7285899 1.7729131 1.8113770 1.8454580 1.9067365 1.9586226 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) : 0.0 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)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3393.694 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.18182 255 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4344946 -3.4328252 -3.4279468 -3.4268003 -3.4264407 -3.4263371 -2.2892445 -2.2891612 -2.2888326 -2.2887316 -2.2873630 -2.2872508 -2.2869577 -2.2868392 -2.2853153 -2.2852586 -0.4020491 -0.3768522 0.0919229 0.0963759 0.1510516 0.2146863 0.2317370 0.2348041 0.3277931 0.3362815 0.3458980 0.3480416 0.4153151 0.4248890 0.4430877 0.4597952 0.5008054 0.5073899 0.7480270 0.7614508 0.8141831 0.9102064 0.9583861 1.0881400 1.1439551 1.1793286 1.2759749 1.3108696 1.3375478 1.3792003 1.4277479 1.4944978 1.5333765 1.5536795 1.6333829 1.6424968 1.7101008 1.7376714 1.7552802 1.7992734 1.8223424 1.8508300 1.8854160 1.9737183 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) : 0.0 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) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6477.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3454.779 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.27273 256 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4344960 -3.4328273 -3.4279474 -3.4268019 -3.4264411 -3.4263374 -2.2892678 -2.2891527 -2.2888160 -2.2887651 -2.2873514 -2.2872625 -2.2870374 -2.2869607 -2.2852716 -2.2852537 -0.3992000 -0.3795382 0.0878549 0.0964374 0.1527041 0.2050727 0.2281117 0.2448966 0.3252474 0.3373955 0.3473546 0.3493456 0.4152888 0.4242371 0.4379608 0.4588109 0.5137911 0.5215881 0.7412462 0.7615323 0.8541249 0.8825199 0.9657628 1.0334480 1.1301175 1.1686929 1.2402161 1.2941270 1.3600316 1.3891156 1.4279808 1.4987773 1.5348900 1.5712892 1.6818293 1.7058386 1.7227653 1.7437823 1.7940758 1.8201047 1.8356847 1.8541242 1.8800977 1.9772647 1.9814013 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.36364 257 MATRIX SIZE 502 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4344954 -3.4328267 -3.4279476 -3.4267999 -3.4264405 -3.4263366 -2.2892623 -2.2891543 -2.2887835 -2.2887624 -2.2872478 -2.2872233 -2.2870522 -2.2869853 -2.2852644 -2.2852251 -0.3955601 -0.3830288 0.0838047 0.0966604 0.1576828 0.1939925 0.2247949 0.2533127 0.3231553 0.3381674 0.3488829 0.3502274 0.4152598 0.4237836 0.4343542 0.4583712 0.5222386 0.5386874 0.7305195 0.7796417 0.8421851 0.8984178 0.9512678 1.0319872 1.0905750 1.1614646 1.2193871 1.2598308 1.3544059 1.3839548 1.4857259 1.5018319 1.5158309 1.6409190 1.7086190 1.7238454 1.7496423 1.7697889 1.7867007 1.8264168 1.8590309 1.8807815 1.8846812 1.9715141 1.9766974 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) : 0.0 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)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3393.694 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.38889 0.45455 258 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4344959 -3.4328266 -3.4279485 -3.4268000 -3.4264406 -3.4263370 -2.2892569 -2.2892130 -2.2887994 -2.2887786 -2.2872083 -2.2871759 -2.2870799 -2.2870561 -2.2852853 -2.2852139 -0.3914859 -0.3870157 0.0813746 0.0968100 0.1639333 0.1845434 0.2228525 0.2579489 0.3219438 0.3385601 0.3498861 0.3505752 0.4152312 0.4235581 0.4324698 0.4582726 0.5262867 0.5508848 0.7283910 0.7788582 0.8466840 0.8913100 0.9619815 1.0153273 1.0928304 1.1430858 1.2132187 1.2314358 1.3554106 1.3753592 1.4876140 1.5004202 1.5821054 1.6587041 1.7016035 1.7218202 1.7494106 1.7919161 1.8122243 1.8484086 1.8673255 1.8792813 1.9149065 1.9441319 1.9845702 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3393.694 Mflops Seclr4(Backtransform (CPU)) : 0.010 379.513 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.00000 259 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4342465 -3.4333967 -3.4274017 -3.4267093 -3.4265987 -3.4265135 -2.2892144 -2.2891585 -2.2888033 -2.2887474 -2.2874107 -2.2873318 -2.2868599 -2.2868388 -2.2853449 -2.2852794 -0.3931773 -0.3776327 0.0844386 0.0869008 0.1737812 0.2081621 0.2310004 0.2355849 0.3348776 0.3351807 0.3415770 0.3433046 0.4146420 0.4233843 0.4466873 0.4479770 0.4871541 0.4901144 0.7589158 0.7731212 0.7799549 0.8260584 1.0770714 1.1373953 1.1632454 1.1667036 1.2696918 1.2742688 1.4120469 1.4334198 1.4808814 1.4828402 1.5499242 1.5585847 1.6007863 1.6016655 1.6103730 1.6625424 1.7371628 1.7779321 1.8324075 1.8430084 1.9322578 1.9548989 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2828.078 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.09091 260 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4342461 -3.4333977 -3.4274017 -3.4267092 -3.4265986 -3.4265135 -2.2892144 -2.2891470 -2.2888070 -2.2887527 -2.2873786 -2.2873285 -2.2868819 -2.2868392 -2.2853355 -2.2852586 -0.3928006 -0.3778739 0.0839796 0.0863499 0.1724632 0.2073732 0.2318729 0.2355670 0.3330014 0.3371147 0.3411115 0.3441400 0.4146231 0.4229617 0.4441872 0.4493057 0.4905834 0.4947418 0.7458635 0.7646454 0.7962016 0.8470755 1.0402366 1.1093221 1.1595438 1.1796595 1.2796448 1.3192252 1.3824788 1.4056915 1.4623255 1.5121165 1.5335144 1.5625827 1.6028985 1.6205263 1.6402829 1.6825226 1.7430616 1.7751140 1.8341957 1.8528136 1.9195827 1.9633205 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3413.975 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.18182 261 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4342469 -3.4333974 -3.4274022 -3.4267092 -3.4265975 -3.4265138 -2.2892241 -2.2891730 -2.2888218 -2.2887660 -2.2873488 -2.2872948 -2.2869374 -2.2868672 -2.2852914 -2.2852870 -0.3917138 -0.3785976 0.0823486 0.0851834 0.1702217 0.2036340 0.2341209 0.2361366 0.3310281 0.3393455 0.3404456 0.3456672 0.4145615 0.4220328 0.4410202 0.4495809 0.5010558 0.5056618 0.7379378 0.7451389 0.8322578 0.8846064 0.9789550 1.0488934 1.1594638 1.1807779 1.2997040 1.3490544 1.3666588 1.3774918 1.4629688 1.4978585 1.5259206 1.5575424 1.6505358 1.6635991 1.6763420 1.7222133 1.7580712 1.7791592 1.8375985 1.8768200 1.9003519 1.9712036 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) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3393.694 Mflops Seclr4(Backtransform (CPU)) : 0.010 385.839 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.27273 262 MATRIX SIZE 503 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4342469 -3.4333975 -3.4274026 -3.4267091 -3.4265967 -3.4265142 -2.2892045 -2.2891558 -2.2887954 -2.2887515 -2.2872925 -2.2872759 -2.2869946 -2.2869527 -2.2852608 -2.2852299 -0.3900401 -0.3797947 0.0795947 0.0841114 0.1694509 0.1973413 0.2324821 0.2410731 0.3292893 0.3397738 0.3416168 0.3472012 0.4144499 0.4211622 0.4381840 0.4490637 0.5149858 0.5195493 0.7322426 0.7428792 0.8725966 0.9039868 0.9396125 0.9921927 1.1476105 1.1707463 1.2565025 1.2994994 1.4072064 1.4203907 1.4632269 1.5096761 1.5247546 1.5553422 1.6909776 1.7059484 1.7197710 1.7558332 1.7749989 1.8083411 1.8354643 1.8895351 1.9073148 1.9667630 1.9949326 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3495.907 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.36364 263 MATRIX SIZE 508 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4342472 -3.4333999 -3.4274028 -3.4267101 -3.4265979 -3.4265145 -2.2892447 -2.2891764 -2.2888610 -2.2887989 -2.2873265 -2.2872536 -2.2871030 -2.2870216 -2.2852693 -2.2852429 -0.3879681 -0.3814289 0.0767979 0.0832721 0.1708766 0.1905276 0.2302806 0.2455082 0.3280061 0.3392589 0.3434240 0.3484017 0.4142973 0.4205735 0.4359946 0.4484186 0.5257236 0.5343637 0.7311478 0.7582667 0.8546581 0.9018389 0.9392425 0.9998477 1.1093593 1.1512786 1.2308375 1.2555287 1.4136024 1.4319923 1.4992216 1.5218879 1.5251825 1.6102658 1.6974640 1.7130265 1.7677685 1.7848317 1.8093095 1.8209163 1.8391676 1.8790930 1.9317395 1.9607408 1.9825867 1.9962649 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6287.575 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3353.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.44444 0.45455 264 MATRIX SIZE 501 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4342463 -3.4333988 -3.4274024 -3.4267086 -3.4265971 -3.4265138 -2.2891887 -2.2891713 -2.2887965 -2.2887804 -2.2871944 -2.2871814 -2.2870751 -2.2870319 -2.2852732 -2.2851950 -0.3857414 -0.3833932 0.0750822 0.0827917 0.1734895 0.1851791 0.2288276 0.2479524 0.3273385 0.3389765 0.3444498 0.3490722 0.4142141 0.4203234 0.4347820 0.4480345 0.5312033 0.5441199 0.7397587 0.7729430 0.8306017 0.8612902 0.9861811 1.0296439 1.0739591 1.1128306 1.2243552 1.2342944 1.4112910 1.4314880 1.5005090 1.5099452 1.6026224 1.6684211 1.6741309 1.6988861 1.7722524 1.7941383 1.8320185 1.8414409 1.8593282 1.8642636 1.9348460 1.9706208 1.9851279 1.9930061 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) : 0.0 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6632.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3537.360 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.00000 265 MATRIX SIZE 510 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4338771 -3.4338771 -3.4269477 -3.4269477 -3.4266157 -3.4266157 -2.2892190 -2.2892190 -2.2888207 -2.2888207 -2.2874121 -2.2874121 -2.2868841 -2.2868841 -2.2853589 -2.2853589 -0.3839420 -0.3839420 0.0819999 0.0819999 0.1926981 0.1926981 0.2340811 0.2340811 0.3353402 0.3353402 0.3421571 0.3421571 0.4181681 0.4181681 0.4441068 0.4441068 0.4886197 0.4886197 0.7651940 0.7651940 0.7968816 0.7968816 1.1108380 1.1108380 1.1679458 1.1679458 1.2645832 1.2645832 1.4428671 1.4428671 1.5109558 1.5109558 1.5516628 1.5516628 1.5847001 1.5847001 1.6270754 1.6270754 1.7352422 1.7352422 1.8709077 1.8709077 1.9478124 1.9478124 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) : 0.0 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6477.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3454.779 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.09091 266 MATRIX SIZE 506 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4338769 -3.4338769 -3.4269463 -3.4269463 -3.4266143 -3.4266143 -2.2892081 -2.2892081 -2.2888192 -2.2888192 -2.2873824 -2.2873824 -2.2868726 -2.2868726 -2.2853161 -2.2853161 -0.3838579 -0.3838579 0.0814811 0.0814811 0.1913859 0.1913859 0.2346814 0.2346814 0.3352318 0.3352318 0.3424651 0.3424651 0.4179772 0.4179772 0.4438089 0.4438089 0.4926015 0.4926015 0.7513638 0.7513638 0.8185765 0.8185765 1.0742120 1.0742120 1.1730780 1.1730780 1.2966638 1.2966638 1.4066058 1.4066058 1.5080100 1.5080100 1.5570988 1.5570988 1.6030067 1.6030067 1.6482469 1.6482469 1.7363099 1.7363099 1.8750997 1.8750997 1.9471939 1.9471939 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3413.975 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.18182 267 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4338766 -3.4338766 -3.4269459 -3.4269459 -3.4266142 -3.4266142 -2.2892067 -2.2892067 -2.2888126 -2.2888126 -2.2873214 -2.2873214 -2.2869003 -2.2869003 -2.2852871 -2.2852871 -0.3836319 -0.3836319 0.0800562 0.0800562 0.1883098 0.1883098 0.2359260 0.2359260 0.3348838 0.3348838 0.3433243 0.3433243 0.4175225 0.4175225 0.4429214 0.4429214 0.5033130 0.5033130 0.7369833 0.7369833 0.8563619 0.8563619 1.0115465 1.0115465 1.1730362 1.1730362 1.3265946 1.3265946 1.3803267 1.3803267 1.4929371 1.4929371 1.5566633 1.5566633 1.6463066 1.6463066 1.6898647 1.6898647 1.7479826 1.7479826 1.8848212 1.8848212 1.9456436 1.9456436 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12650.601 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.27273 268 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4338769 -3.4338769 -3.4269455 -3.4269455 -3.4266146 -3.4266146 -2.2891399 -2.2891399 -2.2887621 -2.2887621 -2.2872888 -2.2872888 -2.2869638 -2.2869638 -2.2852446 -2.2852446 -0.3833348 -0.3833348 0.0781247 0.0781247 0.1850353 0.1850353 0.2369695 0.2369695 0.3343763 0.3343763 0.3444979 0.3444979 0.4170420 0.4170420 0.4416989 0.4416989 0.5173480 0.5173480 0.7327697 0.7327697 0.8943497 0.8943497 0.9551960 0.9551960 1.1627171 1.1627171 1.2775248 1.2775248 1.4302313 1.4302313 1.4903081 1.4903081 1.5608612 1.5608612 1.6639133 1.6639133 1.7424642 1.7424642 1.7789942 1.7789942 1.8940789 1.8940789 1.9438599 1.9438599 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.36364 269 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4338769 -3.4338769 -3.4269457 -3.4269457 -3.4266151 -3.4266151 -2.2891404 -2.2891404 -2.2887502 -2.2887502 -2.2872432 -2.2872432 -2.2870357 -2.2870357 -2.2852328 -2.2852328 -0.3830606 -0.3830606 0.0762909 0.0762909 0.1826001 0.1826001 0.2375092 0.2375092 0.3339000 0.3339000 0.3455985 0.3455985 0.4166641 0.4166641 0.4405235 0.4405235 0.5300486 0.5300486 0.7408468 0.7408468 0.8768302 0.8768302 0.9660498 0.9660498 1.1321300 1.1321300 1.2433279 1.2433279 1.4366813 1.4366813 1.5288822 1.5288822 1.5774235 1.5774235 1.6654656 1.6654656 1.7950533 1.7950533 1.7987496 1.7987496 1.8973446 1.8973446 1.9392950 1.9392950 1.9841121 1.9841121 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.50000 0.45455 270 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4338771 -3.4338771 -3.4269460 -3.4269460 -3.4266127 -3.4266127 -2.2891750 -2.2891750 -2.2888186 -2.2888186 -2.2872260 -2.2872260 -2.2870837 -2.2870837 -2.2851613 -2.2851613 -0.3828975 -0.3828975 0.0751771 0.0751771 0.1813645 0.1813645 0.2376849 0.2376849 0.3336261 0.3336261 0.3462571 0.3462571 0.4164595 0.4164595 0.4398076 0.4398076 0.5373724 0.5373724 0.7569565 0.7569565 0.8383640 0.8383640 1.0139424 1.0139424 1.0854940 1.0854940 1.2316078 1.2316078 1.4313354 1.4313354 1.5461796 1.5461796 1.6122316 1.6122316 1.6714258 1.6714258 1.7723092 1.7723092 1.8445725 1.8445725 1.8976923 1.8976923 1.9364890 1.9364890 1.9879762 1.9879762 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6175.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3293.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.00000 271 MATRIX SIZE 498 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4347525 -3.4328492 -3.4279252 -3.4268244 -3.4264087 -3.4261022 -2.2891834 -2.2891225 -2.2888476 -2.2887826 -2.2874522 -2.2872346 -2.2868511 -2.2867879 -2.2852817 -2.2852396 -0.4053922 -0.3712238 0.0985179 0.1001081 0.1504330 0.2133185 0.2305127 0.2333250 0.3289071 0.3312104 0.3426437 0.3442157 0.4162397 0.4271779 0.4546221 0.4662598 0.4819280 0.4910012 0.7389879 0.7496267 0.7944896 0.8582788 1.0398196 1.1387229 1.2199852 1.2217480 1.2363662 1.3367266 1.3521144 1.3542959 1.3872357 1.4292370 1.5723413 1.6181967 1.6279833 1.6314967 1.6625195 1.6858141 1.7082323 1.7634453 1.8109399 1.8125720 1.9113864 1.9884872 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.09091 272 MATRIX SIZE 502 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4347525 -3.4328504 -3.4279251 -3.4268264 -3.4264087 -3.4261024 -2.2891941 -2.2891552 -2.2888564 -2.2887833 -2.2874665 -2.2872468 -2.2868937 -2.2868292 -2.2853254 -2.2852604 -0.4047091 -0.3719143 0.0997590 0.1003525 0.1461764 0.2187873 0.2293591 0.2297050 0.3273467 0.3322133 0.3432674 0.3447510 0.4162240 0.4271608 0.4504824 0.4641172 0.4875657 0.4958677 0.7457991 0.7554908 0.7798936 0.8775069 1.0048384 1.1515746 1.2024686 1.2255175 1.2385207 1.3063756 1.3316061 1.3521297 1.4145352 1.4839234 1.5451425 1.6082462 1.6154833 1.6524308 1.6817697 1.7046391 1.7211047 1.7362981 1.8218354 1.8406091 1.9124592 1.9828561 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) : 0.0 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)) : 0.020 6363.176 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3393.694 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.18182 273 MATRIX SIZE 503 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4347525 -3.4328505 -3.4279247 -3.4268256 -3.4264114 -3.4261022 -2.2891991 -2.2891501 -2.2887839 -2.2887770 -2.2873549 -2.2872557 -2.2869715 -2.2868737 -2.2853828 -2.2852483 -0.4027118 -0.3739316 0.0985983 0.1057706 0.1375729 0.2184734 0.2275271 0.2308927 0.3246247 0.3335006 0.3447836 0.3460955 0.4162186 0.4271663 0.4427729 0.4611008 0.5008601 0.5052803 0.7564153 0.7660204 0.7727923 0.9083390 0.9514280 1.1320876 1.1529368 1.2256301 1.2410197 1.3074245 1.3270757 1.3357507 1.4327235 1.5483471 1.5623183 1.5968144 1.6022882 1.6774687 1.6907168 1.6995867 1.7424085 1.7721521 1.8451458 1.8853211 1.9158534 1.9512671 1.9944809 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) : 0.0 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)) : 0.010 12575.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2794.478 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.27273 274 MATRIX SIZE 501 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4347514 -3.4328527 -3.4279247 -3.4268268 -3.4264091 -3.4261018 -2.2891945 -2.2891397 -2.2887866 -2.2887747 -2.2872922 -2.2872318 -2.2870359 -2.2868914 -2.2852576 -2.2852459 -0.3995570 -0.3771149 0.0964775 0.1144609 0.1299359 0.2031030 0.2247849 0.2436301 0.3216990 0.3345414 0.3465039 0.3476767 0.4162161 0.4271538 0.4360114 0.4590678 0.5138900 0.5186143 0.7376927 0.7988332 0.7989491 0.8760971 0.9665888 1.0838949 1.0885824 1.2190100 1.2436085 1.2840810 1.3166575 1.3788680 1.4232501 1.5835999 1.5919999 1.6196321 1.6306806 1.6673459 1.6807114 1.7396733 1.7868537 1.8056904 1.8740981 1.9024500 1.9195350 1.9256308 1.9838458 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.36364 275 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4347520 -3.4328518 -3.4279258 -3.4268244 -3.4264094 -3.4261011 -2.2892194 -2.2891340 -2.2887870 -2.2887733 -2.2872431 -2.2872046 -2.2870391 -2.2869655 -2.2852319 -2.2852136 -0.3954971 -0.3812025 0.0938872 0.1252421 0.1256162 0.1861998 0.2222930 0.2536871 0.3191654 0.3353052 0.3478614 0.3489764 0.4162150 0.4271514 0.4313859 0.4580184 0.5198419 0.5372305 0.7273104 0.8125466 0.8426858 0.8484250 0.9832856 1.0212076 1.0584891 1.1937904 1.2460040 1.2720786 1.3121249 1.3510470 1.4976932 1.5778501 1.5966564 1.6267185 1.6494965 1.6891178 1.7381433 1.7721008 1.7963778 1.8333653 1.8859953 1.9048360 1.9239442 1.9471013 1.9698416 1.9896775 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) : 0.0 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) : 0.0 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)) : 0.020 6477.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3454.779 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 0.45455 276 MATRIX SIZE 506 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4347533 -3.4328528 -3.4279264 -3.4268248 -3.4264099 -3.4261010 -2.2892723 -2.2891652 -2.2888085 -2.2887893 -2.2872157 -2.2871555 -2.2871228 -2.2870852 -2.2852964 -2.2852102 -0.3909105 -0.3858073 0.0920846 0.1232268 0.1363415 0.1722085 0.2208282 0.2591885 0.3176313 0.3356980 0.3485928 0.3496814 0.4162013 0.4271547 0.4290893 0.4576229 0.5227844 0.5500596 0.7259592 0.7854736 0.8810330 0.8954704 0.9489299 0.9562780 1.0941237 1.1485807 1.2474909 1.2751653 1.3101693 1.3287587 1.5746273 1.5780758 1.6047563 1.6116474 1.6446628 1.6725875 1.7698298 1.7992107 1.8426268 1.8747198 1.8857660 1.9133730 1.9139974 1.9478942 1.9527732 1.9672874 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6250.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3333.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.00000 277 MATRIX SIZE 500 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4347515 -3.4334479 -3.4273587 -3.4267591 -3.4264730 -3.4261140 -2.2892136 -2.2890452 -2.2888513 -2.2887885 -2.2874109 -2.2872968 -2.2868525 -2.2868027 -2.2853139 -2.2852530 -0.3941196 -0.3699080 0.0861514 0.0883854 0.1685485 0.2133835 0.2296163 0.2319558 0.3286505 0.3316170 0.3351971 0.3427315 0.4141993 0.4276867 0.4471564 0.4530961 0.4824732 0.4899874 0.7354296 0.7380243 0.7676369 0.8219491 1.0682784 1.1523784 1.2365992 1.2410644 1.2875986 1.3322431 1.3503852 1.3720408 1.4207145 1.4459842 1.5512998 1.6205298 1.6281821 1.6403943 1.6924379 1.7233180 1.7460851 1.7736371 1.8104014 1.8129292 1.8957826 1.9390920 1.9806895 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2861.947 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.09091 278 MATRIX SIZE 505 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4347524 -3.4334480 -3.4273589 -3.4267596 -3.4264750 -3.4261143 -2.2892139 -2.2890918 -2.2889033 -2.2888122 -2.2874523 -2.2873154 -2.2868875 -2.2868432 -2.2853734 -2.2853038 -0.3936074 -0.3703662 0.0875546 0.0886118 0.1636820 0.2176374 0.2261532 0.2311809 0.3270974 0.3329805 0.3356943 0.3431518 0.4141588 0.4276091 0.4440187 0.4525780 0.4867005 0.4945360 0.7338937 0.7514890 0.7548308 0.8416552 1.0302207 1.1525358 1.2095738 1.2487910 1.2995937 1.3179499 1.3454904 1.3826790 1.4128933 1.4935274 1.5334884 1.6064204 1.6554178 1.6617510 1.6837919 1.7179232 1.7640055 1.7812325 1.7999165 1.8306654 1.8960954 1.9414559 1.9786668 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) : 0.0 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) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6593.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2930.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.18182 279 MATRIX SIZE 509 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4347532 -3.4334497 -3.4273586 -3.4267597 -3.4264758 -3.4261144 -2.2892309 -2.2891485 -2.2889116 -2.2888335 -2.2874228 -2.2873288 -2.2869809 -2.2869025 -2.2853418 -2.2852552 -0.3921155 -0.3717114 0.0884845 0.0923476 0.1539950 0.2131747 0.2276734 0.2309308 0.3245541 0.3349352 0.3367333 0.3443350 0.4140470 0.4274291 0.4383466 0.4508486 0.4984394 0.5042741 0.7352257 0.7446620 0.7780929 0.8794667 0.9663804 1.1053399 1.1683905 1.2429972 1.3095091 1.3156865 1.3528499 1.3764580 1.4364752 1.5280666 1.5763830 1.5906428 1.6517616 1.6792875 1.7136404 1.7294800 1.7757677 1.8031334 1.8215722 1.8465895 1.8930861 1.9506152 1.9678763 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) : 0.0 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) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6477.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2878.983 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.27273 280 MATRIX SIZE 506 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4347516 -3.4334504 -3.4273580 -3.4267602 -3.4264742 -3.4261141 -2.2892257 -2.2891320 -2.2888800 -2.2887943 -2.2873120 -2.2872801 -2.2870174 -2.2869266 -2.2852878 -2.2852610 -0.3897773 -0.3738570 0.0886982 0.0990061 0.1452970 0.1980532 0.2261351 0.2394519 0.3221212 0.3357050 0.3383846 0.3458985 0.4138758 0.4272088 0.4334557 0.4488175 0.5127947 0.5160926 0.7240252 0.7670605 0.8144619 0.8942794 0.9315050 1.0428721 1.1087271 1.2189984 1.2909844 1.3079163 1.3694570 1.4116678 1.4472323 1.5743554 1.5949472 1.6128928 1.6663980 1.6873758 1.7213290 1.7696677 1.7997388 1.8336968 1.8515590 1.8585786 1.8898539 1.9401120 1.9625006 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2896.085 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.36364 281 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4347520 -3.4334513 -3.4273589 -3.4267593 -3.4264742 -3.4261140 -2.2892285 -2.2891409 -2.2888981 -2.2888057 -2.2872466 -2.2872344 -2.2870963 -2.2870077 -2.2852766 -2.2852444 -0.3868061 -0.3766529 0.0887996 0.1060333 0.1409283 0.1817270 0.2239161 0.2467170 0.3202050 0.3355724 0.3399521 0.3472917 0.4136900 0.4270140 0.4301861 0.4471481 0.5202206 0.5322320 0.7238908 0.7985754 0.8438503 0.8593741 0.9521525 1.0016889 1.0485638 1.1703673 1.2849261 1.3053116 1.3713500 1.4034027 1.5226328 1.5739899 1.5968805 1.6581537 1.6910831 1.7036760 1.7479149 1.7831337 1.8228148 1.8373057 1.8703856 1.8910731 1.9058246 1.9226914 1.9629557 1.9888425 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3475.302 Mflops Seclr4(Backtransform (CPU)) : 0.010 398.426 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.38889 0.45455 282 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4347532 -3.4334511 -3.4273595 -3.4267584 -3.4264746 -3.4261133 -2.2892396 -2.2891459 -2.2888397 -2.2888042 -2.2872109 -2.2871836 -2.2871112 -2.2870980 -2.2853055 -2.2851965 -0.3835071 -0.3798476 0.0888165 0.1102945 0.1421204 0.1688831 0.2225899 0.2506117 0.3191325 0.3353455 0.3408088 0.3480976 0.4135644 0.4269142 0.4285901 0.4462273 0.5237591 0.5427712 0.7346405 0.7933655 0.8497331 0.9008294 0.9195149 0.9720619 1.0570812 1.1124062 1.2870815 1.3022105 1.3758665 1.3917608 1.5682134 1.5826340 1.6142408 1.6796677 1.6826024 1.7108260 1.7539725 1.7917104 1.8423335 1.8695563 1.8762785 1.9134822 1.9190649 1.9314192 1.9466709 1.9590573 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) : 0.0 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)) : 0.010 13109.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2913.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.00000 283 MATRIX SIZE 508 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4346168 -3.4339530 -3.4268833 -3.4266880 -3.4265439 -3.4262520 -2.2891863 -2.2891773 -2.2888782 -2.2888727 -2.2874523 -2.2873907 -2.2868940 -2.2868426 -2.2853242 -2.2853072 -0.3840408 -0.3714419 0.0776201 0.0792751 0.1862875 0.2114719 0.2278267 0.2306834 0.3263249 0.3272335 0.3380486 0.3433646 0.4146005 0.4258934 0.4416207 0.4417303 0.4844488 0.4885810 0.7302502 0.7460869 0.7483163 0.7905854 1.1007619 1.1542923 1.2309887 1.2452417 1.2917163 1.3143367 1.3952427 1.3956690 1.4724814 1.4816069 1.5259884 1.6061853 1.6261646 1.6625402 1.6723048 1.7281341 1.7381212 1.7745806 1.8204666 1.8423840 1.9199647 1.9252455 1.9897274 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2896.085 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.09091 284 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4346159 -3.4339532 -3.4268833 -3.4266879 -3.4265449 -3.4262515 -2.2891863 -2.2891282 -2.2888767 -2.2888414 -2.2874091 -2.2873850 -2.2868882 -2.2868562 -2.2853524 -2.2852793 -0.3837380 -0.3716425 0.0786613 0.0797931 0.1815891 0.2108058 0.2270508 0.2312681 0.3258181 0.3282750 0.3381665 0.3434004 0.4145422 0.4256206 0.4392146 0.4422056 0.4883735 0.4928992 0.7253765 0.7361421 0.7633091 0.8096112 1.0613411 1.1293432 1.2223732 1.2538527 1.3075957 1.3446511 1.3607778 1.3823422 1.4733926 1.5223527 1.5322524 1.6118505 1.6248078 1.6518067 1.6917306 1.7357520 1.7513120 1.7700358 1.8263954 1.8505196 1.9006611 1.9398498 1.9887562 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) : 0.0 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) : 0.0 Wall Time for VxV (hns) : 0.0 61 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6593.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3516.593 Mflops Seclr4(Backtransform (CPU)) : 0.010 395.099 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.18182 285 MATRIX SIZE 509 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4346158 -3.4339538 -3.4268841 -3.4266880 -3.4265452 -3.4262515 -2.2891971 -2.2891411 -2.2889304 -2.2888584 -2.2874204 -2.2873586 -2.2869656 -2.2868815 -2.2853307 -2.2852620 -0.3828649 -0.3722427 0.0805906 0.0822970 0.1720097 0.2031973 0.2289371 0.2319403 0.3249443 0.3302272 0.3383140 0.3436288 0.4143302 0.4249721 0.4359350 0.4411156 0.4992421 0.5030710 0.7228467 0.7279460 0.7946016 0.8467572 0.9950206 1.0670575 1.1927943 1.2385644 1.3163557 1.3378691 1.3836683 1.4027162 1.4880825 1.5298491 1.5871178 1.5955201 1.6364927 1.6654970 1.7250173 1.7565464 1.7578155 1.7908263 1.8343081 1.8730425 1.8782991 1.9497038 1.9826402 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) : 0.1 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2896.085 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.27273 286 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4346156 -3.4339539 -3.4268834 -3.4266878 -3.4265446 -3.4262504 -2.2891858 -2.2891279 -2.2889170 -2.2888487 -2.2873545 -2.2873192 -2.2870087 -2.2869276 -2.2852787 -2.2852606 -0.3815203 -0.3732284 0.0824021 0.0869541 0.1626012 0.1905106 0.2283569 0.2357858 0.3239249 0.3320076 0.3382578 0.3442402 0.4139727 0.4242569 0.4330256 0.4393843 0.5128899 0.5152286 0.7200420 0.7423699 0.8348273 0.8892506 0.9300895 1.0009812 1.1358477 1.1960290 1.3029622 1.3223030 1.4336482 1.4561058 1.4980384 1.5618223 1.5824283 1.5939729 1.6812019 1.6917878 1.7409848 1.7798566 1.7950562 1.8185070 1.8501294 1.8566396 1.9045883 1.9485768 1.9641690 1.9981362 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2844.979 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.36364 287 MATRIX SIZE 504 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4346153 -3.4339534 -3.4268826 -3.4266873 -3.4265440 -3.4262498 -2.2891571 -2.2891294 -2.2888842 -2.2888459 -2.2872497 -2.2872219 -2.2870318 -2.2869974 -2.2852662 -2.2852521 -0.3798551 -0.3745627 0.0842413 0.0919169 0.1562331 0.1773866 0.2269123 0.2393725 0.3230260 0.3328781 0.3382840 0.3450024 0.4135682 0.4236737 0.4309698 0.4378233 0.5219785 0.5282706 0.7301486 0.7694114 0.8621316 0.8863441 0.9190420 0.9621243 1.0722136 1.1370356 1.3010601 1.3155900 1.4466901 1.4787116 1.5455393 1.5733057 1.5791230 1.6326604 1.7013232 1.7149029 1.7673138 1.8020844 1.8101263 1.8446103 1.8518891 1.8826849 1.9242539 1.9328365 1.9551722 1.9674713 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2913.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.44444 0.45455 288 MATRIX SIZE 508 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4346159 -3.4339555 -3.4268834 -3.4266860 -3.4265440 -3.4262512 -2.2891993 -2.2891485 -2.2889070 -2.2889011 -2.2872357 -2.2872127 -2.2871215 -2.2871000 -2.2852330 -2.2852063 -0.3780710 -0.3761502 0.0854744 0.0952168 0.1542899 0.1678448 0.2259833 0.2412849 0.3225018 0.3329968 0.3384596 0.3454973 0.4132768 0.4233239 0.4299007 0.4369260 0.5264423 0.5361355 0.7515585 0.7968287 0.8274209 0.8711395 0.9395129 0.9884425 1.0283190 1.0756809 1.3036812 1.3113155 1.4520644 1.4740337 1.5602004 1.5703019 1.6315553 1.6763855 1.7011855 1.7153236 1.7789614 1.7941670 1.8194950 1.8401795 1.8879098 1.9083361 1.9206287 1.9376056 1.9401364 1.9598682 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) : 0.0 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6789.837 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3621.246 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.00000 289 MATRIX SIZE 514 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4343477 -3.4343477 -3.4266194 -3.4266194 -3.4265095 -3.4265095 -2.2892025 -2.2892025 -2.2888947 -2.2888947 -2.2874492 -2.2874492 -2.2868934 -2.2868934 -2.2853665 -2.2853665 -0.3762250 -0.3762250 0.0752398 0.0752398 0.2016220 0.2016220 0.2289128 0.2289128 0.3252271 0.3252271 0.3419861 0.3419861 0.4194707 0.4194707 0.4388539 0.4388539 0.4866662 0.4866662 0.7342696 0.7342696 0.7653455 0.7653455 1.1330151 1.1330151 1.2371643 1.2371643 1.2983173 1.2983173 1.4099015 1.4099015 1.4972207 1.4972207 1.5602326 1.5602326 1.6421953 1.6421953 1.7003201 1.7003201 1.7279889 1.7279889 1.8711363 1.8711363 1.9284039 1.9284039 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) : 0.1 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) : 0.0 Wall Time for VxV (hns) : 0.0 60 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3495.907 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.09091 290 MATRIX SIZE 508 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4343463 -3.4343463 -3.4266186 -3.4266186 -3.4265083 -3.4265083 -2.2891504 -2.2891504 -2.2888586 -2.2888586 -2.2874136 -2.2874136 -2.2868789 -2.2868789 -2.2853394 -2.2853394 -0.3761650 -0.3761650 0.0760022 0.0760022 0.1979260 0.1979260 0.2297104 0.2297104 0.3256734 0.3256734 0.3418587 0.3418587 0.4193159 0.4193159 0.4381711 0.4381711 0.4907404 0.4907404 0.7261728 0.7261728 0.7830679 0.7830679 1.0955909 1.0955909 1.2415454 1.2415454 1.3230199 1.3230199 1.3803669 1.3803669 1.5248987 1.5248987 1.5709546 1.5709546 1.6292323 1.6292323 1.7140108 1.7140108 1.7353142 1.7353142 1.8729485 1.8729485 1.9266632 1.9266632 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12802.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3413.975 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.18182 291 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4343465 -3.4343465 -3.4266177 -3.4266177 -3.4265078 -3.4265078 -2.2891480 -2.2891480 -2.2888556 -2.2888556 -2.2873566 -2.2873566 -2.2868889 -2.2868889 -2.2852504 -2.2852504 -0.3760042 -0.3760042 0.0781635 0.0781635 0.1889857 0.1889857 0.2310386 0.2310386 0.3265749 0.3265749 0.3416058 0.3416058 0.4188620 0.4188620 0.4365101 0.4365101 0.5012461 0.5012461 0.7204285 0.7204285 0.8178695 0.8178695 1.0293491 1.0293491 1.2183613 1.2183613 1.3285089 1.3285089 1.4032715 1.4032715 1.5386042 1.5386042 1.5994354 1.5994354 1.6269409 1.6269409 1.7252669 1.7252669 1.7696343 1.7696343 1.8765482 1.8765482 1.9233327 1.9233327 1.9981835 1.9981835 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) : 0.1 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) : 0.0 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)) : 0.020 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3495.907 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.27273 292 MATRIX SIZE 508 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4343469 -3.4343469 -3.4266182 -3.4266182 -3.4265079 -3.4265079 -2.2891376 -2.2891376 -2.2889253 -2.2889253 -2.2873609 -2.2873609 -2.2869766 -2.2869766 -2.2852595 -2.2852595 -0.3757936 -0.3757936 0.0813104 0.0813104 0.1783474 0.1783474 0.2319207 0.2319207 0.3272236 0.3272236 0.3415156 0.3415156 0.4182189 0.4182189 0.4346188 0.4346188 0.5140630 0.5140630 0.7263260 0.7263260 0.8603096 0.8603096 0.9625319 0.9625319 1.1659891 1.1659891 1.3154504 1.3154504 1.4689609 1.4689609 1.5442137 1.5442137 1.5931683 1.5931683 1.6596964 1.6596964 1.7507368 1.7507368 1.8140557 1.8140557 1.8789050 1.8789050 1.9217250 1.9217250 1.9771054 1.9771054 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) : 0.0 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) : 0.0 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)) : 0.020 6632.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3537.360 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.36364 293 MATRIX SIZE 510 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4343474 -3.4343474 -3.4266183 -3.4266183 -3.4265078 -3.4265078 -2.2891676 -2.2891676 -2.2889385 -2.2889385 -2.2873153 -2.2873153 -2.2870439 -2.2870439 -2.2852737 -2.2852737 -0.3755997 -0.3755997 0.0846306 0.0846306 0.1689942 0.1689942 0.2323215 0.2323215 0.3273952 0.3273952 0.3416475 0.3416475 0.4175713 0.4175713 0.4331078 0.4331078 0.5247979 0.5247979 0.7457518 0.7457518 0.8858382 0.8858382 0.9241765 0.9241765 1.1031293 1.1031293 1.3120262 1.3120262 1.4979784 1.4979784 1.5741803 1.5741803 1.5960574 1.5960574 1.6754383 1.6754383 1.7849591 1.7849591 1.8557159 1.8557159 1.8819966 1.8819966 1.9186111 1.9186111 1.9441024 1.9441024 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) : 0.0 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) : 0.0 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)) : 0.020 6632.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3537.360 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.50000 0.45455 294 MATRIX SIZE 510 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4343471 -3.4343471 -3.4266176 -3.4266176 -3.4265084 -3.4265084 -2.2891859 -2.2891859 -2.2889115 -2.2889115 -2.2872408 -2.2872408 -2.2871016 -2.2871016 -2.2852589 -2.2852589 -0.3754838 -0.3754838 0.0868699 0.0868699 0.1634500 0.1634500 0.2324493 0.2324493 0.3273394 0.3273394 0.3418125 0.3418125 0.4171517 0.4171517 0.4322993 0.4322993 0.5306340 0.5306340 0.7748554 0.7748554 0.8423932 0.8423932 0.9692730 0.9692730 1.0426886 1.0426886 1.3115887 1.3115887 1.4993050 1.4993050 1.5827419 1.5827419 1.6250533 1.6250533 1.6986402 1.6986402 1.7814294 1.7814294 1.8720071 1.8720071 1.9014754 1.9014754 1.9143270 1.9143270 1.9303857 1.9303857 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) : 0.0 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)) : 0.020 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3495.907 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.00000 295 MATRIX SIZE 508 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4348731 -3.4339797 -3.4268611 -3.4267152 -3.4265173 -3.4260124 -2.2891573 -2.2891310 -2.2889738 -2.2889030 -2.2875435 -2.2873583 -2.2868596 -2.2868214 -2.2853432 -2.2853188 -0.3841231 -0.3669526 0.0766204 0.0785145 0.1840572 0.2125670 0.2296999 0.2305165 0.3231397 0.3251100 0.3352384 0.3442963 0.4126747 0.4289457 0.4413353 0.4423595 0.4828219 0.4891688 0.7180054 0.7284815 0.7411525 0.7884141 1.0968161 1.1681439 1.2677465 1.3063706 1.3118925 1.3370225 1.3415458 1.3856174 1.4206107 1.4563841 1.5193844 1.6118390 1.6939853 1.7010122 1.7136719 1.7470190 1.7746788 1.7927867 1.8062121 1.8069520 1.8855191 1.9112164 1.9265938 1.9935690 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) : 0.0 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) : 0.0 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)) : 0.020 6710.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2982.616 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.09091 296 MATRIX SIZE 512 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4348740 -3.4339805 -3.4268613 -3.4267152 -3.4265203 -3.4260124 -2.2891576 -2.2891319 -2.2889791 -2.2889093 -2.2875316 -2.2873979 -2.2869224 -2.2868785 -2.2853770 -2.2853464 -0.3837470 -0.3672656 0.0785187 0.0792494 0.1774997 0.2172082 0.2247026 0.2301487 0.3227134 0.3261475 0.3355107 0.3442629 0.4124971 0.4289491 0.4391556 0.4415319 0.4869152 0.4934023 0.7237598 0.7317274 0.7346877 0.8066779 1.0567073 1.1634071 1.2230956 1.3079162 1.3204336 1.3326130 1.3579291 1.4082745 1.4133292 1.4907799 1.5184339 1.6334400 1.6758338 1.7032481 1.7268355 1.7455018 1.7636431 1.8006167 1.8151189 1.8164793 1.8915508 1.9152478 1.9234207 1.9916761 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.010 12802.406 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2844.979 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.18182 297 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4348729 -3.4339797 -3.4268607 -3.4267139 -3.4265179 -3.4260115 -2.2891488 -2.2890516 -2.2889144 -2.2888450 -2.2873891 -2.2873352 -2.2869163 -2.2868756 -2.2852761 -2.2852357 -0.3826536 -0.3681868 0.0814039 0.0841203 0.1645954 0.2114415 0.2236553 0.2304745 0.3216365 0.3285126 0.3359574 0.3442614 0.4120342 0.4289602 0.4349945 0.4394171 0.4981442 0.5027776 0.7181228 0.7440150 0.7533914 0.8435288 0.9895298 1.1158656 1.1524400 1.2644476 1.3473515 1.3550932 1.3792413 1.4092883 1.4461080 1.5384347 1.5597513 1.6577737 1.6766542 1.6852406 1.7374970 1.7418081 1.7743416 1.8195054 1.8353328 1.8364692 1.8933002 1.9130890 1.9358331 1.9853936 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2861.947 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.27273 298 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4348730 -3.4339800 -3.4268602 -3.4267135 -3.4265178 -3.4260120 -2.2891662 -2.2891153 -2.2889025 -2.2888612 -2.2873200 -2.2872823 -2.2869764 -2.2869398 -2.2852705 -2.2852651 -0.3809519 -0.3696649 0.0847628 0.0930552 0.1510925 0.1935435 0.2242397 0.2351523 0.3202923 0.3309047 0.3358191 0.3445192 0.4113838 0.4289482 0.4314526 0.4367745 0.5122773 0.5132659 0.7154308 0.7737624 0.7844566 0.8869999 0.9229722 1.0537024 1.0789325 1.2025172 1.3540959 1.3618772 1.4091714 1.4366308 1.4682781 1.5968385 1.6369100 1.6581058 1.6712388 1.6829512 1.7131505 1.7764250 1.8194021 1.8286819 1.8516663 1.8662004 1.8917817 1.8932758 1.9600364 1.9752593 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2896.085 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.36364 299 MATRIX SIZE 507 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4348727 -3.4339812 -3.4268615 -3.4267134 -3.4265177 -3.4260116 -2.2892045 -2.2891214 -2.2889088 -2.2888280 -2.2872509 -2.2872482 -2.2870746 -2.2869854 -2.2852674 -2.2852519 -0.3788067 -0.3716041 0.0887398 0.1043297 0.1395879 0.1748313 0.2228695 0.2398791 0.3191075 0.3326259 0.3350311 0.3450623 0.4107771 0.4289196 0.4292395 0.4344310 0.5192843 0.5273005 0.7258473 0.8124583 0.8269571 0.8593862 0.9321207 0.9995008 1.0076168 1.1366659 1.3574996 1.3720391 1.4103592 1.4265557 1.5490811 1.6399423 1.6597769 1.6702934 1.6814412 1.6940019 1.7292386 1.7909667 1.8380089 1.8442910 1.8646525 1.8703268 1.8866768 1.9146456 1.9692321 1.9723590 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) : 0.0 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) : 0.0 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)) : 0.020 6593.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2930.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 0.45455 300 MATRIX SIZE 509 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4348736 -3.4339815 -3.4268618 -3.4267116 -3.4265182 -3.4260108 -2.2891939 -2.2891156 -2.2889416 -2.2888906 -2.2872186 -2.2872114 -2.2871419 -2.2870971 -2.2852426 -2.2852195 -0.3764554 -0.3738336 0.0918491 0.1145864 0.1325088 0.1604390 0.2219326 0.2424392 0.3184281 0.3335018 0.3343320 0.3454884 0.4104436 0.4281774 0.4289402 0.4330753 0.5228611 0.5354875 0.7479906 0.8097708 0.8577941 0.8789011 0.9172309 0.9412753 1.0139414 1.0725299 1.3590388 1.3830519 1.4112797 1.4123449 1.6234508 1.6476080 1.6584681 1.6709314 1.6736454 1.7324515 1.7499718 1.7857690 1.8421832 1.8490315 1.8620553 1.8726318 1.9173949 1.9418786 1.9614069 1.9637505 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) : 0.0 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) : 0.0 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)) : 0.020 6869.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3053.069 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.00000 301 MATRIX SIZE 516 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4348554 -3.4343999 -3.4266671 -3.4265673 -3.4264686 -3.4260393 -2.2892023 -2.2891248 -2.2889917 -2.2889349 -2.2875774 -2.2874389 -2.2869131 -2.2868662 -2.2853976 -2.2853778 -0.3755954 -0.3666542 0.0695135 0.0707208 0.1983775 0.2131605 0.2281545 0.2285402 0.3186628 0.3192877 0.3401103 0.3460819 0.4129184 0.4269127 0.4333148 0.4367968 0.4846526 0.4881601 0.7099097 0.7219445 0.7299078 0.7610508 1.1284863 1.1744864 1.2641047 1.2945934 1.3311935 1.3501537 1.3725156 1.3786770 1.4648543 1.4864501 1.5123067 1.6073831 1.7025339 1.7208732 1.7212144 1.7483019 1.7650868 1.7867987 1.8132693 1.8533419 1.9021966 1.9093070 1.9185593 1.9590215 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6710.886 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2982.616 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.09091 302 MATRIX SIZE 512 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4348543 -3.4344006 -3.4266662 -3.4265677 -3.4264684 -3.4260386 -2.2891509 -2.2891099 -2.2889604 -2.2889222 -2.2874975 -2.2874397 -2.2869134 -2.2868885 -2.2853544 -2.2853036 -0.3753799 -0.3667981 0.0712750 0.0719078 0.1918704 0.2141965 0.2243353 0.2292132 0.3190382 0.3204550 0.3397827 0.3456474 0.4126069 0.4265794 0.4327658 0.4355933 0.4886285 0.4922458 0.7122145 0.7163611 0.7390457 0.7770125 1.0877580 1.1513024 1.2332616 1.2890283 1.3420507 1.3693802 1.3743883 1.3962686 1.4760774 1.5107452 1.5236163 1.6169377 1.6877796 1.7163644 1.7245141 1.7499765 1.7674529 1.8041895 1.8160485 1.8558309 1.8921925 1.9148118 1.9230466 1.9587079 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) : 0.0 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)) : 0.010 13109.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3495.907 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.18182 303 MATRIX SIZE 508 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4348537 -3.4344005 -3.4266656 -3.4265659 -3.4264686 -3.4260382 -2.2891346 -2.2890984 -2.2889570 -2.2888972 -2.2874451 -2.2873742 -2.2869188 -2.2868836 -2.2852828 -2.2852502 -0.3747595 -0.3672272 0.0752995 0.0765185 0.1788448 0.2049734 0.2237097 0.2293966 0.3197578 0.3229795 0.3389583 0.3444769 0.4117645 0.4254805 0.4316192 0.4332259 0.4991089 0.5017547 0.7105379 0.7255057 0.7632297 0.8108440 1.0194182 1.0896001 1.1694584 1.2346717 1.3754627 1.3952525 1.4074154 1.4331854 1.4958150 1.5417138 1.5722625 1.6473472 1.6701307 1.7000867 1.7332283 1.7393170 1.7975752 1.8205662 1.8308279 1.8545498 1.8921976 1.9120165 1.9354712 1.9574290 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) : 0.1 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2896.085 Mflops Seclr4(Backtransform (CPU)) : 0.010 398.426 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.27273 304 MATRIX SIZE 507 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4348534 -3.4344000 -3.4266648 -3.4265656 -3.4264693 -3.4260376 -2.2891600 -2.2891083 -2.2889549 -2.2889245 -2.2873738 -2.2873213 -2.2869838 -2.2869264 -2.2852733 -2.2852531 -0.3738060 -0.3679301 0.0806697 0.0846883 0.1642117 0.1879544 0.2238392 0.2309326 0.3201415 0.3254140 0.3377759 0.3431850 0.4106953 0.4237098 0.4306094 0.4312265 0.5117497 0.5125186 0.7170476 0.7492058 0.7988568 0.8535623 0.9501674 1.0214192 1.0984764 1.1667019 1.3820415 1.4010678 1.4601851 1.4853296 1.5100567 1.5813680 1.6399914 1.6584048 1.6724155 1.6954583 1.7286557 1.7620804 1.8125282 1.8306774 1.8466289 1.8571386 1.9040734 1.9116767 1.9464883 1.9540513 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) : 0.1 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2913.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.36364 305 MATRIX SIZE 508 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4348540 -3.4343997 -3.4266655 -3.4265657 -3.4264682 -3.4260374 -2.2891322 -2.2891127 -2.2889283 -2.2889100 -2.2872785 -2.2872771 -2.2870489 -2.2870308 -2.2852763 -2.2852661 -0.3726285 -0.3688772 0.0870756 0.0946247 0.1509478 0.1701420 0.2230948 0.2327774 0.3200785 0.3270428 0.3364024 0.3424261 0.4097730 0.4218947 0.4296463 0.4303881 0.5196247 0.5236866 0.7371950 0.7843701 0.8434196 0.8856555 0.9001485 0.9590894 1.0294332 1.0980522 1.3876452 1.4030027 1.4719163 1.5007545 1.5707334 1.6338909 1.6523273 1.6603164 1.7006643 1.7161931 1.7416708 1.7911730 1.8096978 1.8215554 1.8552895 1.8671843 1.9112784 1.9298856 1.9459550 1.9576390 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) : 0.0 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) : 0.0 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)) : 0.020 6593.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2930.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.44444 0.45455 306 MATRIX SIZE 509 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.4348540 -3.4344002 -3.4266648 -3.4265656 -3.4264682 -3.4260367 -2.2891518 -2.2891006 -2.2889444 -2.2889000 -2.2872197 -2.2872034 -2.2871204 -2.2870862 -2.2852678 -2.2852561 -0.3713722 -0.3699967 0.0922115 0.1028518 0.1427087 0.1569427 0.2225415 0.2338491 0.3199105 0.3277569 0.3354855 0.3421773 0.4092447 0.4207837 0.4290777 0.4301583 0.5236522 0.5298722 0.7685605 0.8248207 0.8340549 0.8878784 0.8968808 0.9510352 0.9810312 1.0332311 1.3914385 1.4034642 1.4789794 1.4933371 1.6270050 1.6396807 1.6627595 1.6810573 1.7100499 1.7429057 1.7719963 1.7812695 1.8046168 1.8237551 1.8489677 1.8647732 1.9325292 1.9349830 1.9476962 1.9595300 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) : 0.0 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) : 0.0 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)) : 0.020 6789.837 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3621.246 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.504 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.00000 307 MATRIX SIZE 514 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4346954 -3.4346954 -3.4266166 -3.4266166 -3.4261928 -3.4261928 -2.2891381 -2.2891381 -2.2889185 -2.2889185 -2.2874697 -2.2874697 -2.2868913 -2.2868913 -2.2853395 -2.2853395 -0.3695544 -0.3695544 0.0673461 0.0673461 0.2091506 0.2091506 0.2271720 0.2271720 0.3171045 0.3171045 0.3447284 0.3447284 0.4179131 0.4179131 0.4338811 0.4338811 0.4866473 0.4866473 0.7113628 0.7113628 0.7411158 0.7411158 1.1584466 1.1584466 1.2718086 1.2718086 1.3506361 1.3506361 1.3753361 1.3753361 1.4866627 1.4866627 1.5748151 1.5748151 1.7089639 1.7089639 1.7165630 1.7165630 1.7663418 1.7663418 1.8726682 1.8726682 1.9176591 1.9176591 1.9259481 1.9259481 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) : 0.0 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 4473.924 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3579.139 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.09091 308 MATRIX SIZE 512 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4346948 -3.4346948 -3.4266169 -3.4266169 -3.4261919 -3.4261919 -2.2891114 -2.2891114 -2.2889140 -2.2889140 -2.2874504 -2.2874504 -2.2869078 -2.2869078 -2.2853460 -2.2853460 -0.3695174 -0.3695174 0.0688525 0.0688525 0.2047985 0.2047985 0.2269932 0.2269932 0.3180393 0.3180393 0.3441275 0.3441275 0.4175031 0.4175031 0.4332883 0.4332883 0.4906178 0.4906178 0.7095103 0.7095103 0.7540315 0.7540315 1.1210251 1.1210251 1.2591451 1.2591451 1.3637380 1.3637380 1.3861070 1.3861070 1.5125865 1.5125865 1.5784279 1.5784279 1.6985801 1.6985801 1.7135420 1.7135420 1.7839451 1.7839451 1.8735291 1.8735291 1.9130173 1.9130173 1.9274480 1.9274480 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) : 0.0 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)) : 0.020 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3495.907 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.18182 309 MATRIX SIZE 508 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4346948 -3.4346948 -3.4266155 -3.4266155 -3.4261912 -3.4261912 -2.2891059 -2.2891059 -2.2889714 -2.2889714 -2.2874329 -2.2874329 -2.2868948 -2.2868948 -2.2852657 -2.2852657 -0.3694182 -0.3694182 0.0732538 0.0732538 0.1931712 0.1931712 0.2267501 0.2267501 0.3200532 0.3200532 0.3425778 0.3425778 0.4163426 0.4163426 0.4320574 0.4320574 0.5005146 0.5005146 0.7131506 0.7131506 0.7836410 0.7836410 1.0535936 1.0535936 1.2005260 1.2005260 1.3930470 1.3930470 1.4286290 1.4286290 1.5498287 1.5498287 1.6022249 1.6022249 1.6777408 1.6777408 1.7170386 1.7170386 1.8146646 1.8146646 1.8750448 1.8750448 1.9059264 1.9059264 1.9273264 1.9273264 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) : 0.0 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)) : 0.020 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3495.907 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.27273 310 MATRIX SIZE 508 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4346949 -3.4346949 -3.4266152 -3.4266152 -3.4261916 -3.4261916 -2.2891353 -2.2891353 -2.2889704 -2.2889704 -2.2873757 -2.2873757 -2.2869504 -2.2869504 -2.2852667 -2.2852667 -0.3692877 -0.3692877 0.0801123 0.0801123 0.1777650 0.1777650 0.2266149 0.2266149 0.3218451 0.3218451 0.3407244 0.3407244 0.4147761 0.4147761 0.4309551 0.4309551 0.5119839 0.5119839 0.7286604 0.7286604 0.8233947 0.8233947 0.9839210 0.9839210 1.1307627 1.1307627 1.3976342 1.3976342 1.4988494 1.4988494 1.5660222 1.5660222 1.6455813 1.6455813 1.6635897 1.6635897 1.7331782 1.7331782 1.8391931 1.8391931 1.8766338 1.8766338 1.9021944 1.9021944 1.9260749 1.9260749 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2913.256 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.36364 311 MATRIX SIZE 508 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4346939 -3.4346939 -3.4266152 -3.4266152 -3.4261916 -3.4261916 -2.2891117 -2.2891117 -2.2889301 -2.2889301 -2.2872681 -2.2872681 -2.2870340 -2.2870340 -2.2852705 -2.2852705 -0.3691673 -0.3691673 0.0882852 0.0882852 0.1624928 0.1624928 0.2265540 0.2265540 0.3228437 0.3228437 0.3392356 0.3392356 0.4133659 0.4133659 0.4302550 0.4302550 0.5211448 0.5211448 0.7571392 0.7571392 0.8693031 0.8693031 0.9200301 0.9200301 1.0615401 1.0615401 1.4009804 1.4009804 1.5341779 1.5341779 1.6008265 1.6008265 1.6470777 1.6470777 1.6852187 1.6852187 1.7671412 1.7671412 1.8448701 1.8448701 1.8761444 1.8761444 1.8977945 1.8977945 1.9342603 1.9342603 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2844.979 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.50000 0.45455 312 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4346935 -3.4346935 -3.4266144 -3.4266144 -3.4261900 -3.4261900 -2.2890858 -2.2890858 -2.2889063 -2.2889063 -2.2871608 -2.2871608 -2.2870705 -2.2870705 -2.2852485 -2.2852485 -0.3690954 -0.3690954 0.0948356 0.0948356 0.1520059 0.1520059 0.2265307 0.2265307 0.3231836 0.3231836 0.3384639 0.3384639 0.4125554 0.4125554 0.4299534 0.4299534 0.5259893 0.5259893 0.7954666 0.7954666 0.8571626 0.8571626 0.9275170 0.9275170 0.9982347 0.9982347 1.4029099 1.4029099 1.5393430 1.5393430 1.6305563 1.6305563 1.6442119 1.6442119 1.7235582 1.7235582 1.7773204 1.7773204 1.8451556 1.8451556 1.8664014 1.8664014 1.8950068 1.8950068 1.9491008 1.9491008 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) : 0.0 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) : 0.0 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)) : 0.020 7030.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3124.622 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.120 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.00000 313 MATRIX SIZE 520 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4349530 -3.4347226 -3.4266445 -3.4265944 -3.4261708 -3.4259527 -2.2890735 -2.2890657 -2.2890223 -2.2889235 -2.2876057 -2.2874891 -2.2869361 -2.2869192 -2.2854501 -2.2854390 -0.3689331 -0.3642742 0.0631817 0.0638829 0.2086904 0.2152725 0.2267837 0.2279413 0.3135208 0.3138382 0.3448771 0.3490696 0.4113228 0.4211150 0.4301914 0.4333341 0.4859258 0.4878788 0.6989639 0.7055393 0.7223342 0.7389655 1.1585007 1.1901249 1.2697196 1.2926871 1.3460930 1.3594438 1.3697146 1.3910172 1.4915306 1.5119318 1.5269041 1.6131545 1.6948494 1.7361759 1.7388236 1.7432328 1.8048909 1.8114739 1.8285154 1.8652047 1.8894814 1.9094075 1.9099436 1.9204040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 518 allocate HS 2.0 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 518 128 allocate hpanel 0.5 MB dimensions 518 128 allocate spanelus 0.5 MB dimensions 518 128 allocate slen 0.5 MB dimensions 518 128 allocate x2 0.5 MB dimensions 518 128 allocate legendre 6.6 MB dimensions 518 13 128 allocate al,bl (row) 0.2 MB dimensions 518 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 518 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4633.061 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4633.061 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3088.707 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.902 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.09091 314 MATRIX SIZE 518 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4349542 -3.4347230 -3.4266423 -3.4265923 -3.4261720 -3.4259535 -2.2891721 -2.2891158 -2.2890206 -2.2889425 -2.2875680 -2.2874756 -2.2869335 -2.2869307 -2.2853543 -2.2853401 -0.3688144 -0.3643435 0.0651114 0.0654896 0.2024859 0.2174753 0.2210926 0.2271814 0.3145095 0.3152263 0.3440314 0.3481510 0.4106862 0.4201824 0.4301920 0.4326803 0.4898252 0.4918007 0.7031375 0.7069557 0.7281293 0.7511331 1.1178644 1.1649865 1.2221866 1.2669311 1.3649847 1.3916943 1.3995798 1.4318854 1.4942063 1.5218179 1.5348366 1.6173619 1.6952310 1.7316871 1.7325311 1.7443057 1.8099193 1.8134368 1.8328573 1.8578111 1.8868968 1.9087898 1.9114810 1.9288194 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) : 0.0 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) : 0.0 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)) : 0.020 6671.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2965.174 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.18182 315 MATRIX SIZE 511 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4349526 -3.4347229 -3.4266411 -3.4265898 -3.4261717 -3.4259531 -2.2891551 -2.2891112 -2.2889918 -2.2889443 -2.2874536 -2.2874229 -2.2869213 -2.2869042 -2.2852788 -2.2852722 -0.3684734 -0.3645520 0.0702117 0.0707932 0.1892345 0.2063397 0.2194677 0.2260173 0.3165713 0.3181875 0.3418671 0.3456801 0.4092301 0.4179645 0.4302029 0.4315048 0.4996794 0.5010512 0.7080419 0.7258547 0.7457583 0.7800819 1.0490526 1.1041193 1.1471899 1.2006750 1.4318622 1.4377697 1.4424301 1.4805174 1.5003877 1.5466075 1.5695876 1.6364653 1.6961846 1.7212915 1.7237056 1.7455765 1.8144476 1.8202245 1.8378603 1.8448815 1.8886902 1.9127471 1.9156034 1.9409896 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2861.947 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.27273 316 MATRIX SIZE 505 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4349519 -3.4347213 -3.4266399 -3.4265895 -3.4261712 -3.4259513 -2.2891251 -2.2890351 -2.2889658 -2.2889253 -2.2873824 -2.2873316 -2.2869561 -2.2869301 -2.2852762 -2.2852377 -0.3679552 -0.3648972 0.0776795 0.0798271 0.1725452 0.1869960 0.2201924 0.2256711 0.3183594 0.3209941 0.3391284 0.3425784 0.4077137 0.4154436 0.4302077 0.4305781 0.5110855 0.5113212 0.7238395 0.7567442 0.7754667 0.8195563 0.9785298 1.0366485 1.0713743 1.1284329 1.4601284 1.4611220 1.5054164 1.5126167 1.5164888 1.5836477 1.6346357 1.6713552 1.6966562 1.7110496 1.7194418 1.7561390 1.8092614 1.8269023 1.8320643 1.8347684 1.9025035 1.9197032 1.9225287 1.9485046 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 13032.384 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2896.085 Mflops Seclr4(Backtransform (CPU)) : 0.010 398.426 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.36364 317 MATRIX SIZE 507 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4349515 -3.4347218 -3.4266398 -3.4265897 -3.4261709 -3.4259516 -2.2891319 -2.2890617 -2.2889613 -2.2889334 -2.2872820 -2.2872641 -2.2870640 -2.2869907 -2.2852745 -2.2852612 -0.3673234 -0.3653704 0.0868818 0.0911144 0.1558524 0.1673126 0.2201426 0.2259993 0.3193096 0.3229331 0.3364815 0.3401299 0.4065684 0.4134076 0.4300057 0.4302140 0.5187567 0.5207337 0.7525186 0.7971099 0.8166308 0.8662310 0.9121259 0.9722010 0.9991251 1.0580178 1.4666543 1.4752063 1.5084914 1.5194584 1.5907917 1.6338437 1.6926610 1.6943644 1.7053593 1.7092739 1.7300749 1.7830795 1.8029113 1.8111737 1.8269471 1.8274049 1.9173892 1.9233308 1.9329410 1.9503057 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2896.085 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 0.45455 318 MATRIX SIZE 507 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4349525 -3.4347211 -3.4266396 -3.4265893 -3.4261698 -3.4259518 -2.2890759 -2.2890605 -2.2889480 -2.2889099 -2.2872241 -2.2871596 -2.2871155 -2.2870867 -2.2852662 -2.2852591 -0.3666606 -0.3659391 0.0947535 0.1011198 0.1438542 0.1526971 0.2199747 0.2263304 0.3196198 0.3238825 0.3347972 0.3389228 0.4060044 0.4123004 0.4297943 0.4301939 0.5227683 0.5257463 0.7913228 0.8425518 0.8557761 0.8664257 0.8955241 0.9338417 0.9370694 0.9929413 1.4691645 1.4849985 1.5099584 1.5135460 1.6446984 1.6617533 1.6908630 1.7042204 1.7086395 1.7611888 1.7623213 1.7825301 1.7993211 1.8029201 1.8158699 1.8226035 1.9213151 1.9307729 1.9360138 1.9506789 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) : 0.0 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) : 0.0 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)) : 0.020 7276.579 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3234.035 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.00000 319 MATRIX SIZE 526 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.4349100 -3.4349100 -3.4266199 -3.4266199 -3.4259983 -3.4259983 -2.2890909 -2.2890909 -2.2890334 -2.2890334 -2.2876214 -2.2876214 -2.2869561 -2.2869561 -2.2854557 -2.2854557 -0.3649931 -0.3649931 0.0610453 0.0610453 0.2149862 0.2149862 0.2263938 0.2263938 0.3118052 0.3118052 0.3489424 0.3489424 0.4136036 0.4136036 0.4312604 0.4312604 0.4871552 0.4871552 0.6976378 0.6976378 0.7256550 0.7256550 1.1843043 1.1843043 1.2753164 1.2753164 1.3589751 1.3589751 1.3763420 1.3763420 1.5164395 1.5164395 1.5923954 1.5923954 1.6845347 1.6845347 1.7405204 1.7405204 1.8216374 1.8216374 1.8753660 1.8753660 1.8837879 1.8837879 1.9278661 1.9278661 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 518 allocate HS 2.0 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 518 128 allocate hpanel 0.5 MB dimensions 518 128 allocate spanelus 0.5 MB dimensions 518 128 allocate slen 0.5 MB dimensions 518 128 allocate x2 0.5 MB dimensions 518 128 allocate legendre 6.6 MB dimensions 518 13 128 allocate al,bl (row) 0.2 MB dimensions 518 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 518 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4633.061 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6949.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3088.707 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.09091 320 MATRIX SIZE 518 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4349097 -3.4349097 -3.4266164 -3.4266164 -3.4259986 -3.4259986 -2.2891408 -2.2891408 -2.2889910 -2.2889910 -2.2875202 -2.2875202 -2.2869148 -2.2869148 -2.2853128 -2.2853128 -0.3649719 -0.3649719 0.0628915 0.0628915 0.2119800 0.2119800 0.2238699 0.2238699 0.3131593 0.3131593 0.3478192 0.3478192 0.4127865 0.4127865 0.4310980 0.4310980 0.4910307 0.4910307 0.7016120 0.7016120 0.7337638 0.7337638 1.1481848 1.1481848 1.2373277 1.2373277 1.3847196 1.3847196 1.4199854 1.4199854 1.5232579 1.5232579 1.5942954 1.5942954 1.6841181 1.6841181 1.7389308 1.7389308 1.8237245 1.8237245 1.8707633 1.8707633 1.8877889 1.8877889 1.9245610 1.9245610 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) : 0.0 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) : 0.0 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)) : 0.020 6632.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2947.800 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.18182 321 MATRIX SIZE 510 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4349087 -3.4349087 -3.4266151 -3.4266151 -3.4259973 -3.4259973 -2.2891150 -2.2891150 -2.2889944 -2.2889944 -2.2874510 -2.2874510 -2.2869058 -2.2869058 -2.2852671 -2.2852671 -0.3649169 -0.3649169 0.0683184 0.0683184 0.1999733 0.1999733 0.2215728 0.2215728 0.3160205 0.3160205 0.3448705 0.3448705 0.4109240 0.4109240 0.4307891 0.4307891 0.5004020 0.5004020 0.7149217 0.7149217 0.7564893 0.7564893 1.0812822 1.0812822 1.1664598 1.1664598 1.4514082 1.4514082 1.4659248 1.4659248 1.5466639 1.5466639 1.6052123 1.6052123 1.6830477 1.6830477 1.7365913 1.7365913 1.8264937 1.8264937 1.8659475 1.8659475 1.8875751 1.8875751 1.9226237 1.9226237 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) : 0.0 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 4318.474 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3454.779 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.27273 322 MATRIX SIZE 506 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4349076 -3.4349076 -3.4266146 -3.4266146 -3.4259971 -3.4259971 -2.2891049 -2.2891049 -2.2889387 -2.2889387 -2.2873467 -2.2873467 -2.2869520 -2.2869520 -2.2852625 -2.2852625 -0.3648444 -0.3648444 0.0769231 0.0769231 0.1818705 0.1818705 0.2210250 0.2210250 0.3186564 0.3186564 0.3411795 0.3411795 0.4089587 0.4089587 0.4305415 0.4305415 0.5109357 0.5109357 0.7393396 0.7393396 0.7912153 0.7912153 1.0110155 1.0110155 1.0926309 1.0926309 1.4811962 1.4811962 1.5265015 1.5265015 1.5690719 1.5690719 1.6424112 1.6424112 1.6834102 1.6834102 1.7398341 1.7398341 1.8247543 1.8247543 1.8605343 1.8605343 1.8837272 1.8837272 1.9266912 1.9266912 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6401.203 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3413.975 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.36364 323 MATRIX SIZE 504 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4349074 -3.4349074 -3.4266144 -3.4266144 -3.4259962 -3.4259962 -2.2890493 -2.2890493 -2.2889263 -2.2889263 -2.2872670 -2.2872670 -2.2869989 -2.2869989 -2.2852646 -2.2852646 -0.3647783 -0.3647783 0.0875963 0.0875963 0.1631334 0.1631334 0.2209493 0.2209493 0.3203686 0.3203686 0.3379633 0.3379633 0.4075059 0.4075059 0.4304068 0.4304068 0.5191604 0.5191604 0.7749862 0.7749862 0.8354692 0.8354692 0.9441343 0.9441343 1.0217241 1.0217241 1.4898744 1.4898744 1.5578843 1.5578843 1.6046777 1.6046777 1.6733725 1.6733725 1.7020390 1.7020390 1.7585799 1.7585799 1.8142375 1.8142375 1.8542778 1.8542778 1.8829975 1.8829975 1.9323079 1.9323079 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) : 0.0 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) : 0.0 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)) : 0.020 6632.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3537.360 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.50000 0.45455 324 MATRIX SIZE 510 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.4349081 -3.4349081 -3.4266149 -3.4266149 -3.4259970 -3.4259970 -2.2890646 -2.2890646 -2.2889455 -2.2889455 -2.2872282 -2.2872282 -2.2871175 -2.2871175 -2.2852657 -2.2852657 -0.3647393 -0.3647393 0.0968801 0.0968801 0.1493689 0.1493689 0.2209660 0.2209660 0.3211325 0.3211325 0.3361477 0.3361477 0.4067506 0.4067506 0.4303169 0.4303169 0.5234746 0.5234746 0.8190995 0.8190995 0.8747173 0.8747173 0.8958870 0.8958870 0.9576316 0.9576316 1.4936646 1.4936646 1.5603038 1.5603038 1.6356670 1.6356670 1.6769591 1.6769591 1.7393866 1.7393866 1.7841218 1.7841218 1.7964540 1.7964540 1.8514325 1.8514325 1.8815764 1.8815764 1.9353645 1.9353645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 4.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 538 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) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.696 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3460.464 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.00000 325 MATRIX SIZE 538 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.4349855 -3.4349855 -3.4266211 -3.4266211 -3.4259349 -3.4259349 -2.2892631 -2.2892631 -2.2890898 -2.2890898 -2.2876777 -2.2876777 -2.2870528 -2.2870528 -2.2854848 -2.2854848 -0.3633671 -0.3633671 0.0586522 0.0586522 0.2176740 0.2176740 0.2256697 0.2256697 0.3099619 0.3099619 0.3511595 0.3511595 0.4110005 0.4110005 0.4306076 0.4306076 0.4873999 0.4873999 0.6931186 0.6931186 0.7203063 0.7203063 1.1981318 1.1981318 1.2681235 1.2681235 1.3645222 1.3645222 1.3698965 1.3698965 1.5473139 1.5473139 1.6263371 1.6263371 1.6357366 1.6357366 1.7335034 1.7335034 1.8532848 1.8532848 1.8706719 1.8706719 1.8888925 1.8888925 1.9371273 1.9371273 1.9994423 1.9994423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 4.0 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 530 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4962.567 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7443.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3308.378 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.09091 326 MATRIX SIZE 530 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4349852 -3.4349852 -3.4266167 -3.4266167 -3.4259342 -3.4259342 -2.2892523 -2.2892523 -2.2890824 -2.2890824 -2.2876028 -2.2876028 -2.2869610 -2.2869610 -2.2853350 -2.2853350 -0.3633525 -0.3633525 0.0605914 0.0605914 0.2177378 0.2177378 0.2197366 0.2197366 0.3114796 0.3114796 0.3497569 0.3497569 0.4101030 0.4101030 0.4306398 0.4306398 0.4912281 0.4912281 0.6999155 0.6999155 0.7259579 0.7259579 1.1645349 1.1645349 1.2205716 1.2205716 1.3997109 1.3997109 1.4166003 1.4166003 1.5496297 1.5496297 1.6262111 1.6262111 1.6365636 1.6365636 1.7353563 1.7353563 1.8557205 1.8557205 1.8637699 1.8637699 1.8876883 1.8876883 1.9308203 1.9308203 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.18182 327 MATRIX SIZE 502 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4349785 -3.4349785 -3.4266146 -3.4266146 -3.4259309 -3.4259309 -2.2890058 -2.2890058 -2.2889179 -2.2889179 -2.2873921 -2.2873921 -2.2868789 -2.2868789 -2.2852311 -2.2852311 -0.3633121 -0.3633121 0.0662989 0.0662989 0.2044853 0.2044853 0.2179241 0.2179241 0.3146735 0.3146735 0.3461314 0.3461314 0.4082081 0.4082081 0.4306569 0.4306569 0.5004435 0.5004435 0.7197113 0.7197113 0.7432032 0.7432032 1.1000339 1.1000339 1.1448992 1.1448992 1.4680314 1.4680314 1.4838526 1.4838526 1.5587522 1.5587522 1.6287746 1.6287746 1.6388777 1.6388777 1.7408057 1.7408057 1.8482794 1.8482794 1.8631557 1.8631557 1.8845089 1.8845089 1.9163859 1.9163859 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 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)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.27273 328 MATRIX SIZE 502 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4349789 -3.4349789 -3.4266144 -3.4266144 -3.4259310 -3.4259310 -2.2890272 -2.2890272 -2.2889292 -2.2889292 -2.2873390 -2.2873390 -2.2869377 -2.2869377 -2.2852475 -2.2852475 -0.3632618 -0.3632618 0.0753575 0.0753575 0.1846729 0.1846729 0.2181551 0.2181551 0.3176185 0.3176185 0.3415673 0.3415673 0.4063312 0.4063312 0.4306553 0.4306553 0.5106315 0.5106315 0.7509385 0.7509385 0.7724015 0.7724015 1.0311280 1.0311280 1.0686397 1.0686397 1.5242456 1.5242456 1.5391279 1.5391279 1.5753903 1.5753903 1.6419832 1.6419832 1.6524850 1.6524850 1.7494413 1.7494413 1.8308085 1.8308085 1.8704334 1.8704334 1.8807110 1.8807110 1.8986928 1.8986928 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) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6325.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3373.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.36364 329 MATRIX SIZE 502 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4349791 -3.4349791 -3.4266141 -3.4266141 -3.4259308 -3.4259308 -2.2890403 -2.2890403 -2.2889329 -2.2889329 -2.2872657 -2.2872657 -2.2870017 -2.2870017 -2.2852501 -2.2852501 -0.3632155 -0.3632155 0.0866440 0.0866440 0.1646917 0.1646917 0.2183751 0.2183751 0.3196156 0.3196156 0.3375707 0.3375707 0.4050372 0.4050372 0.4306568 0.4306568 0.5185521 0.5185521 0.7916431 0.7916431 0.8130247 0.8130247 0.9647427 0.9647427 0.9962606 0.9962606 1.5382011 1.5382011 1.5804318 1.5804318 1.5988758 1.5988758 1.6450063 1.6450063 1.7090477 1.7090477 1.7590529 1.7590529 1.8184442 1.8184442 1.8739128 1.8739128 1.8798021 1.8798021 1.8842970 1.8842970 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) : 0.0 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) : 0.0 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 6477.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3454.779 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.856 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 0.45455 330 MATRIX SIZE 506 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.4349802 -3.4349802 -3.4266142 -3.4266142 -3.4259303 -3.4259303 -2.2890450 -2.2890450 -2.2889298 -2.2889298 -2.2872077 -2.2872077 -2.2870743 -2.2870743 -2.2852626 -2.2852626 -0.3631885 -0.3631885 0.0965660 0.0965660 0.1500063 0.1500063 0.2185070 0.2185070 0.3205874 0.3205874 0.3352696 0.3352696 0.4044027 0.4044027 0.4306616 0.4306616 0.5227149 0.5227149 0.8380801 0.8380801 0.8618644 0.8618644 0.9054237 0.9054237 0.9315926 0.9315926 1.5437518 1.5437518 1.5787446 1.5787446 1.6337995 1.6337995 1.6468896 1.6468896 1.7600034 1.7600034 1.7640337 1.7640337 1.8155944 1.8155944 1.8745702 1.8745702 1.8763233 1.8763233 1.8786801 1.8786801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 330 ===> TOTAL CPU TIME: 0.2 (INIT = 0.0 + K-POINTS = 0.2) > SUM OF WALL CLOCK TIMES: 0.4 (INIT = 0.2 + K-POINTS = 0.2) Maximum WALL clock time: 57.2206020355225 Maximum CPU time: 50.5100000000000