FeSe 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 0.14028 0.00000 0.00000 0.00000 0.14028 0.00000 0.00000 0.00000 0.09584 7.12881 0.00000 0.00000 0.00000 7.12881 0.00000 0.00000 0.00000 10.43450 :E1_0001: E( 1)= 0.3000 APW+lo :E1_0001: E( 1)= -3.5675 E(BOTTOM)= -3.605 E(TOP)= -3.530 LOCAL ORBITAL :E2_0001: E( 2)= 0.2400 E(BOTTOM)= -0.010 E(TOP)= 0.490 APW+lo :E0_0001: E( 0)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.465081E+00 0.175913E+00 0.126551E+00 0.331732E+00 0.220734E-01 3 3 3 1 0.562416E+00 0.680067E-01 -0.935120E-01 -0.325220E+00 0.147475E-01 2 2 2 2 0.161080E+00 -0.141077E+00 -0.631608E+00 -0.542993E+00 0.821528E+00 0 0 0 3 0.746727E+00 0.727159E+00 -0.611267E-01 -0.295947E+00 0.464713E-02 0 0 0 4 0.860399E+00 0.126833E+01 -0.411785E-01 -0.265884E+00 0.167218E-02 0 0 0 5 0.951502E+00 0.184278E+01 -0.312073E-01 -0.245971E+00 0.819187E-03 0 0 0 6 0.103148E+01 0.245909E+01 -0.249606E-01 -0.230648E+00 0.460892E-03 0 0 0 7 0.110422E+01 0.311758E+01 -0.206438E-01 -0.218146E+00 0.282415E-03 0 0 0 8 0.117164E+01 0.381697E+01 -0.174815E-01 -0.207606E+00 0.183775E-03 0 0 0 9 0.123490E+01 0.455564E+01 -0.150703E-01 -0.198526E+00 0.125157E-03 0 0 0 10 0.129475E+01 0.533197E+01 -0.131763E-01 -0.190578E+00 0.883663E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 1 -0.439927E-01 0.751779E-01 0.662437E-01 -0.483979E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87769 3.22556 0.00000 LO COEFFICIENT: l,A,B,C 1 0.80754 4.85685 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07758 0.00000 0.99186 LO COEFFICIENT: l,A,B,C 2 0.97431 0.24848 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)= 0.3000 APW+lo :E2_0002: E( 2)= -3.1300 E(BOTTOM)= -3.165 E(TOP)= -3.095 LOCAL ORBITAL :E0_0002: E( 0)= -1.0100 E(BOTTOM)= -1.550 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 -0.465303E+00 0.217806E+00 0.173668E+00 0.401432E+00 0.312745E-01 3 3 3 1 0.462403E+00 -0.339222E+00 -0.158165E+00 -0.369755E+00 0.255713E-01 2 2 2 2 -0.713565E+00 -0.301259E+00 0.822379E-01 0.349526E+00 0.109184E-01 1 1 1 3 0.861208E+00 0.853896E+00 -0.640260E-01 -0.324299E+00 0.373199E-02 0 0 0 4 0.101262E+01 0.161709E+01 -0.408732E-01 -0.287083E+00 0.117985E-02 0 0 0 5 0.112785E+01 0.241021E+01 -0.303744E-01 -0.264053E+00 0.551266E-03 0 0 0 6 0.122699E+01 0.325425E+01 -0.240447E-01 -0.246816E+00 0.302383E-03 0 0 0 7 0.131621E+01 0.415221E+01 -0.197624E-01 -0.232974E+00 0.182416E-03 0 0 0 8 0.139837E+01 0.510350E+01 -0.166668E-01 -0.221423E+00 0.117479E-03 0 0 0 9 0.147513E+01 0.610654E+01 -0.143274E-01 -0.211541E+00 0.794312E-04 0 0 0 10 0.154753E+01 0.715952E+01 -0.125015E-01 -0.202934E+00 0.557904E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.200229E+00 0.702962E+00 0.963401E+00 0.473551E-01 0 3 0 2 0.483372E-01 -0.803633E-01 0.931722E-01 -0.577100E-01 0 0 0 LO COEFFICIENT: l,A,B,C 0 0.90369 2.42123 0.00000 LO COEFFICIENT: l,A,B,C 0 0.72118 0.00000 -1.67592 LO COEFFICIENT: l,A,B,C 1 0.90589 2.64843 0.00000 LO COEFFICIENT: l,A,B,C 2 0.74084 6.42814 0.00000 LO COEFFICIENT: l,A,B,C 2 0.06716 0.00000 0.99150 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= 2.3800000 2.1100000 FRACTIONAL VOLUME WITHIN MT= 0.1064913 0.0742045 ONE/UNIT CELL VOLUME= 0.188579533E-02 LATTICE CONSTANTS ARE: 7.12881 7.12881 10.43450 alloc Warp 0.4 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.00207 K= 0 0 -1 IND= 2 1. WAVE= 0 0 1 TAUP= 1.00000 WARPING= -0.07323 2. WAVE= 0 0 -1 TAUP= 1.00000 WARPING= -0.07323 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= 0.03716 2. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.03716 3. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.03716 4. WAVE= -1 0 -1 TAUP= 1.00000 WARPING= 0.03716 5. WAVE= 1 0 -1 TAUP= -1.00000 WARPING= -0.03716 6. WAVE= 0 1 -1 TAUP= -1.00000 WARPING= -0.03716 7. WAVE= 0 -1 1 TAUP= -1.00000 WARPING= -0.03716 8. WAVE= -1 0 1 TAUP= -1.00000 WARPING= -0.03716 K= 0 0 -2 IND= 2 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.01315 2. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.01315 K= -1 -1 0 IND= 4 1. WAVE= 1 1 0 TAUP= 1.00000 WARPING= 0.00582 2. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= 0.00582 3. WAVE= 1 -1 0 TAUP= -1.00000 WARPING= -0.00582 4. WAVE= -1 1 0 TAUP= -1.00000 WARPING= -0.00582 K= -1 -1 -1 IND= 8 1. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00155 2. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00155 3. WAVE= 1 -1 -1 TAUP= -1.00000 WARPING= 0.00155 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00155 5. WAVE= 1 -1 1 TAUP= -1.00000 WARPING= 0.00155 6. WAVE= -1 1 1 TAUP= -1.00000 WARPING= 0.00155 7. WAVE= -1 1 -1 TAUP= -1.00000 WARPING= 0.00155 8. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00155 K= -1 0 -2 IND= 8 1. WAVE= 1 0 2 TAUP= 1.00000 WARPING= -0.01460 2. WAVE= 0 1 2 TAUP= 1.00000 WARPING= -0.01460 3. WAVE= 0 -1 -2 TAUP= 1.00000 WARPING= -0.01460 4. WAVE= -1 0 -2 TAUP= 1.00000 WARPING= -0.01460 5. WAVE= 1 0 -2 TAUP= -1.00000 WARPING= 0.01460 6. WAVE= 0 1 -2 TAUP= -1.00000 WARPING= 0.01460 7. WAVE= 0 -1 2 TAUP= -1.00000 WARPING= 0.01460 8. WAVE= -1 0 2 TAUP= -1.00000 WARPING= 0.01460 Matrix size 551 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 551 2 allocate phsc 0.0 MB dimensions 551 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.3 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2788.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1394.035 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 637.273 Mflops Seclr4(Backtransform (CPU)) : 0.030 141.680 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.4, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 551 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5694219 -3.5694219 -3.5609479 -3.5609479 -3.5574054 -3.5555242 -3.1243468 -3.1242863 -3.1238367 -3.1238158 -3.1233435 -3.1233435 -3.1232959 -3.1232959 -3.1226098 -3.1225666 -0.6613041 -0.5701074 -0.0389859 0.0791066 0.0955438 0.0955438 0.1523755 0.1593387 0.1593387 0.2854209 0.2878828 0.3304759 0.3455997 0.3455997 0.3795120 0.4271869 0.5278455 0.5278455 0.5880878 0.7364291 0.7983842 0.8923644 0.8923644 0.9150265 1.2863682 1.3448266 1.3572945 1.3694875 1.3755496 1.3797019 1.3797019 1.4298063 1.4671874 1.4671874 1.5864256 1.5864256 1.6774693 1.7094850 1.8900581 1.9657704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 551 2 allocate phsc 0.0 MB dimensions 551 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.120 1394.035 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 602.826 Mflops Seclr4(Backtransform (CPU)) : 0.020 220.111 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.06250 2 MATRIX SIZE 551 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5694219 -3.5694219 -3.5609457 -3.5609457 -3.5574064 -3.5555242 -3.1243479 -3.1242845 -3.1238363 -3.1237539 -3.1233661 -3.1233661 -3.1232902 -3.1232902 -3.1226273 -3.1225870 -0.6606351 -0.5710866 -0.0378176 0.0781318 0.0949183 0.0949183 0.1524048 0.1602426 0.1602426 0.2855632 0.2884186 0.3304746 0.3459899 0.3459899 0.3795124 0.4237971 0.5260451 0.5260451 0.5941660 0.7371088 0.7985282 0.8952939 0.8952939 0.9128109 1.2633861 1.3323900 1.3505029 1.3682313 1.3711796 1.3711796 1.4141919 1.4310227 1.4660690 1.4660690 1.6010642 1.6010642 1.6834448 1.7169375 1.8825109 1.9683580 1.9979790 1.9979790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 589.792 Mflops Seclr4(Backtransform (CPU)) : 0.010 433.853 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.12500 3 MATRIX SIZE 547 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5694212 -3.5694212 -3.5609458 -3.5609458 -3.5574063 -3.5555191 -3.1243503 -3.1242784 -3.1238351 -3.1237560 -3.1233639 -3.1233639 -3.1232794 -3.1232794 -3.1225926 -3.1225373 -0.6586506 -0.5739508 -0.0343719 0.0752211 0.0932283 0.0932283 0.1524118 0.1627277 0.1627277 0.2860147 0.2899641 0.3304710 0.3471503 0.3471503 0.3795137 0.4152515 0.5209532 0.5209532 0.6106496 0.7391043 0.7989664 0.9037575 0.9037575 0.9066585 1.2160622 1.3056886 1.3480938 1.3480938 1.3649029 1.3669779 1.4341660 1.4614552 1.4683411 1.4683411 1.6368015 1.6368015 1.7025817 1.7351576 1.8679218 1.9480875 1.9480875 1.9760299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1487.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 589.792 Mflops Seclr4(Backtransform (CPU)) : 0.010 433.853 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.18750 4 MATRIX SIZE 547 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5694211 -3.5694211 -3.5609457 -3.5609457 -3.5574061 -3.5555196 -3.1243542 -3.1242704 -3.1238334 -3.1237570 -3.1233636 -3.1233636 -3.1232767 -3.1232767 -3.1225942 -3.1225442 -0.6554237 -0.5784841 -0.0288424 0.0704406 0.0908853 0.0908853 0.1524236 0.1662532 0.1662532 0.2866210 0.2922404 0.3304655 0.3490176 0.3490176 0.3795158 0.4046547 0.5133733 0.5133733 0.6339901 0.7422671 0.7996818 0.8978138 0.9168449 0.9168449 1.1653552 1.2750980 1.3170451 1.3170451 1.3604464 1.3927799 1.4383388 1.4778893 1.4778893 1.5011387 1.6828998 1.6828998 1.7293289 1.7595912 1.8633283 1.8926889 1.8926889 1.9884937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 555 allocate HS 2.4 MB allocate Z 12.7 MB allocate spanel 0.5 MB dimensions 555 128 allocate hpanel 0.5 MB dimensions 555 128 allocate spanelus 0.5 MB dimensions 555 128 allocate slen 0.5 MB dimensions 555 128 allocate x2 0.5 MB dimensions 555 128 allocate legendre 7.0 MB dimensions 555 13 128 allocate al,bl (row) 0.2 MB dimensions 555 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 555 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 555 2 allocate phsc 0.0 MB dimensions 555 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2849.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1554.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 616.050 Mflops Seclr4(Backtransform (CPU)) : 0.030 148.879 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.25000 5 MATRIX SIZE 555 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5694231 -3.5694231 -3.5609456 -3.5609456 -3.5574059 -3.5555202 -3.1243710 -3.1242721 -3.1238313 -3.1237717 -3.1233626 -3.1233626 -3.1232815 -3.1232815 -3.1225982 -3.1225553 -0.6510896 -0.5843432 -0.0215349 0.0639280 0.0883642 0.0883642 0.1524384 0.1701730 0.1701730 0.2873289 0.2948484 0.3304571 0.3514530 0.3514530 0.3794990 0.3944635 0.5044481 0.5044481 0.6608849 0.7462462 0.8006587 0.8878227 0.9331908 0.9331908 1.1176224 1.2424346 1.2839489 1.2839489 1.3557675 1.4258778 1.4426710 1.4939424 1.4939424 1.5306523 1.7324960 1.7324960 1.7333372 1.8081929 1.8403600 1.8403600 1.8816877 1.9594686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1848.611 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1848.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 616.204 Mflops Seclr4(Backtransform (CPU)) : 0.030 146.208 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.31250 6 MATRIX SIZE 550 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5694230 -3.5694230 -3.5609448 -3.5609448 -3.5574036 -3.5555202 -3.1243620 -3.1242527 -3.1238163 -3.1237730 -3.1233147 -3.1233147 -3.1232918 -3.1232918 -3.1225712 -3.1225557 -0.6458853 -0.5910548 -0.0128692 0.0559928 0.0860564 0.0860564 0.1524587 0.1738945 0.1738945 0.2880560 0.2973589 0.3304646 0.3541966 0.3541966 0.3795017 0.3860851 0.4954619 0.4954619 0.6885135 0.7503946 0.8018294 0.8781715 0.9509988 0.9509988 1.0756647 1.2113815 1.2525669 1.2525669 1.3515477 1.4465303 1.4637638 1.5152546 1.5152546 1.5519606 1.7197916 1.7599431 1.7599431 1.8172550 1.8172550 1.8765629 1.8956810 1.9172172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.020 216.134 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.37500 7 MATRIX SIZE 546 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5694228 -3.5694228 -3.5609442 -3.5609442 -3.5574036 -3.5555203 -3.1243449 -3.1242219 -3.1238151 -3.1237730 -3.1233148 -3.1233148 -3.1232826 -3.1232826 -3.1225714 -3.1225447 -0.6402586 -0.5979454 -0.0034693 0.0471523 0.0842333 0.0842333 0.1524690 0.1769180 0.1769180 0.2886782 0.2993412 0.3304741 0.3568127 0.3568127 0.3795054 0.3801050 0.4877186 0.4877186 0.7140818 0.7534780 0.8030292 0.8701411 0.9678575 0.9678575 1.0419486 1.1855764 1.2259320 1.2259320 1.3482485 1.4495209 1.5027100 1.5402433 1.5402433 1.5674950 1.7034184 1.7262515 1.7262515 1.8381353 1.8630634 1.8630634 1.9479240 1.9646099 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1691.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 597.150 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.449 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.43750 8 MATRIX SIZE 534 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5694199 -3.5694199 -3.5609444 -3.5609444 -3.5574059 -3.5555164 -3.1243431 -3.1242194 -3.1237861 -3.1237523 -3.1232817 -3.1232817 -3.1232674 -3.1232674 -3.1225935 -3.1225165 -0.6352050 -0.6038369 0.0054046 0.0386179 0.0830932 0.0830932 0.1524760 0.1788819 0.1788819 0.2891145 0.3005603 0.3304675 0.3587396 0.3587396 0.3766131 0.3795464 0.4824632 0.4824632 0.7346107 0.7535644 0.8039763 0.8648024 0.9805113 0.9805113 1.0194635 1.1683659 1.2074348 1.2074348 1.3461607 1.4514053 1.5357462 1.5652953 1.5652953 1.5778643 1.6896551 1.6896551 1.6907448 1.7939551 1.9214959 1.9214959 1.9857495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 576.744 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.00000 0.50000 9 MATRIX SIZE 538 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5694207 -3.5694207 -3.5609445 -3.5609445 -3.5574061 -3.5555172 -3.1243427 -3.1242272 -3.1237860 -3.1237540 -3.1233023 -3.1233023 -3.1232776 -3.1232776 -3.1226139 -3.1225174 -0.6329142 -0.6064212 0.0099187 0.0342126 0.0826920 0.0826920 0.1524785 0.1795609 0.1795609 0.2892604 0.3009732 0.3304652 0.3594582 0.3594582 0.3754757 0.3795455 0.4805795 0.4805795 0.7465573 0.7492442 0.8043438 0.8629143 0.9853148 0.9853148 1.0114466 1.1622978 1.2006818 1.2006818 1.3454471 1.4520441 1.5498901 1.5783167 1.5783167 1.5816956 1.6724910 1.6724910 1.6858878 1.7760752 1.9638595 1.9638595 1.9994777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1818.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1818.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 559.546 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.446 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.04167 0.00000 10 MATRIX SIZE 547 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5693875 -3.5693845 -3.5609838 -3.5609809 -3.5573968 -3.5555320 -3.1243447 -3.1242854 -3.1238324 -3.1237585 -3.1233441 -3.1233429 -3.1232926 -3.1232914 -3.1225972 -3.1225646 -0.6605972 -0.5700433 -0.0378458 0.0797347 0.0942160 0.0956686 0.1532086 0.1568376 0.1590295 0.2853486 0.2878354 0.3297575 0.3407857 0.3441892 0.3805580 0.4298937 0.5189690 0.5274019 0.5974017 0.7380160 0.8020424 0.8917916 0.8942195 0.9183591 1.2839653 1.3313910 1.3367218 1.3482482 1.3777953 1.3931848 1.4009182 1.4162397 1.4594320 1.4985151 1.5862185 1.5883820 1.6897987 1.7214440 1.8760283 1.9674524 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 551 2 allocate phsc 0.0 MB dimensions 551 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5576.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1672.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 586.962 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.521 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.04167 0.06250 11 MATRIX SIZE 551 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693884 -3.5693845 -3.5609838 -3.5609809 -3.5573971 -3.5555320 -3.1243495 -3.1242838 -3.1238327 -3.1237623 -3.1233612 -3.1233518 -3.1233001 -3.1232913 -3.1226008 -3.1225759 -0.6599314 -0.5710137 -0.0367048 0.0786449 0.0936911 0.0950514 0.1531997 0.1577618 0.1599247 0.2854827 0.2883767 0.3297549 0.3411560 0.3445430 0.3805979 0.4263660 0.5183627 0.5256320 0.6024076 0.7387398 0.8022266 0.8941707 0.8970739 0.9166815 1.2621683 1.3206260 1.3302834 1.3535869 1.3678158 1.3833037 1.4246608 1.4296608 1.4604870 1.4938503 1.5988735 1.6009536 1.6956328 1.7295806 1.8675311 1.9669918 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1386.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1848.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 568.803 Mflops Seclr4(Backtransform (CPU)) : 0.030 146.208 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.04167 0.12500 12 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693882 -3.5693838 -3.5609838 -3.5609809 -3.5573982 -3.5555275 -3.1243520 -3.1242786 -3.1238325 -3.1237612 -3.1233671 -3.1233633 -3.1232956 -3.1232820 -3.1225954 -3.1225492 -0.6579564 -0.5738514 -0.0333432 0.0754526 0.0922666 0.0933828 0.1531881 0.1603100 0.1623834 0.2859133 0.2899030 0.3297496 0.3422730 0.3455868 0.3807357 0.4175911 0.5155524 0.5206233 0.6168035 0.7408680 0.8027796 0.8993498 0.9053210 0.9137148 1.2159458 1.2935668 1.3238200 1.3504020 1.3607553 1.3685470 1.4428719 1.4557124 1.4796042 1.4889934 1.6271290 1.6359285 1.7145391 1.7477996 1.8509922 1.9425710 1.9634095 1.9886642 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1848.611 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1848.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 554.583 Mflops Seclr4(Backtransform (CPU)) : 0.020 219.312 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.04167 0.18750 13 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693879 -3.5693845 -3.5609827 -3.5609807 -3.5573979 -3.5555275 -3.1243542 -3.1242602 -3.1238310 -3.1237636 -3.1233634 -3.1233576 -3.1232871 -3.1232837 -3.1225954 -3.1225381 -0.6547449 -0.5783441 -0.0279398 0.0703345 0.0902647 0.0910668 0.1531871 0.1639197 0.1658605 0.2865051 0.2921420 0.3297494 0.3441082 0.3472516 0.3809722 0.4068884 0.5097793 0.5131538 0.6384325 0.7442213 0.8036748 0.8974391 0.9180778 0.9195214 1.1656382 1.2625002 1.3035534 1.3245291 1.3491631 1.3913894 1.4486954 1.4675532 1.4940077 1.5194997 1.6658718 1.6807059 1.7444710 1.7633010 1.8445739 1.8913374 1.9175115 1.9984209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1645.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 577.427 Mflops Seclr4(Backtransform (CPU)) : 0.030 145.147 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.04167 0.25000 14 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693879 -3.5693844 -3.5609830 -3.5609796 -3.5573968 -3.5555278 -3.1243522 -3.1242485 -3.1238235 -3.1237622 -3.1233432 -3.1233265 -3.1232918 -3.1232880 -3.1225885 -3.1225480 -0.6504319 -0.5841528 -0.0207879 0.0635543 0.0880497 0.0885761 0.1531958 0.1679209 0.1697239 0.2872090 0.2946645 0.3297462 0.3465598 0.3493895 0.3813327 0.3967373 0.5018914 0.5043426 0.6642900 0.7484393 0.8048815 0.8890844 0.9334132 0.9340132 1.1179600 1.2312364 1.2743785 1.2935518 1.3460967 1.4197372 1.4495448 1.4849880 1.5086444 1.5518686 1.7014794 1.7297848 1.7521367 1.8009882 1.8394188 1.8419616 1.9038379 1.9699967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 549 2 allocate phsc 0.0 MB dimensions 549 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1838.546 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1654.691 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 596.285 Mflops Seclr4(Backtransform (CPU)) : 0.030 145.677 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.04167 0.31250 15 MATRIX SIZE 549 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693878 -3.5693857 -3.5609833 -3.5609802 -3.5573955 -3.5555280 -3.1243564 -3.1242467 -3.1238186 -3.1237702 -3.1233339 -3.1233178 -3.1232914 -3.1232897 -3.1225686 -3.1225518 -0.6452535 -0.5908106 -0.0122922 0.0554416 0.0859643 0.0862902 0.1532032 0.1717067 0.1733814 0.2879183 0.2970213 0.3297373 0.3493988 0.3517158 0.3818057 0.3884640 0.4933941 0.4954431 0.6914163 0.7528154 0.8063115 0.8800470 0.9490964 0.9513667 1.0758321 1.2037212 1.2449945 1.2616198 1.3450610 1.4496078 1.4506329 1.5091206 1.5288294 1.5752094 1.7009183 1.7640353 1.7753014 1.7996231 1.8088143 1.8836861 1.9062815 1.9350113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 549.441 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.255 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.04167 0.37500 16 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693865 -3.5693841 -3.5609828 -3.5609792 -3.5573949 -3.5555259 -3.1243426 -3.1242232 -3.1238051 -3.1237673 -3.1232972 -3.1232899 -3.1232791 -3.1232778 -3.1225692 -3.1225296 -0.6396545 -0.5976504 -0.0030415 0.0465159 0.0842885 0.0844960 0.1532146 0.1747791 0.1763535 0.2885395 0.2988255 0.3297410 0.3521951 0.3538646 0.3823564 0.3826046 0.4858365 0.4877670 0.7168553 0.7561051 0.8077696 0.8722899 0.9635042 0.9677864 1.0416732 1.1836107 1.2196504 1.2323557 1.3444295 1.4500020 1.4811467 1.5368469 1.5523328 1.5900386 1.6861195 1.7322337 1.7505165 1.8417251 1.8485278 1.8520189 1.9602814 1.9719412 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1423.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.997 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.04167 0.43750 17 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693866 -3.5693832 -3.5609829 -3.5609795 -3.5573966 -3.5555247 -3.1243477 -3.1242284 -3.1237955 -3.1237648 -3.1232941 -3.1232827 -3.1232813 -3.1232809 -3.1225917 -3.1225188 -0.6346249 -0.6035033 0.0057553 0.0379214 0.0832093 0.0833534 0.1532207 0.1767679 0.1782803 0.2889550 0.2999073 0.3297339 0.3542876 0.3553873 0.3791923 0.3828197 0.4805912 0.4825175 0.7374911 0.7562966 0.8089138 0.8670385 0.9739607 0.9800878 1.0184002 1.1733630 1.2019442 1.2097668 1.3439920 1.4504924 1.5077929 1.5580341 1.5757887 1.5968046 1.6821046 1.6964278 1.7205655 1.8031697 1.8987145 1.9093601 1.9862078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.410 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.04167 0.50000 18 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5693862 -3.5693837 -3.5609826 -3.5609797 -3.5573978 -3.5555250 -3.1243412 -3.1242239 -3.1237941 -3.1237682 -3.1233069 -3.1232886 -3.1232862 -3.1232861 -3.1226058 -3.1225176 -0.6323439 -0.6060721 0.0102981 0.0334473 0.0828380 0.0829561 0.1532228 0.1774554 0.1789483 0.2891004 0.3002628 0.3297358 0.3550684 0.3559401 0.3780868 0.3830093 0.4787050 0.4806427 0.7507056 0.7508242 0.8093556 0.8651726 0.9780135 0.9847575 1.0097607 1.1712286 1.1954680 1.2003763 1.3438289 1.4507034 1.5208521 1.5619712 1.5879558 1.6004302 1.6798601 1.6887044 1.7035074 1.7842646 1.9520043 1.9546240 1.9555676 1.9908165 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1363.894 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1818.526 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 574.271 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.631 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.08333 0.00000 19 MATRIX SIZE 547 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5692882 -3.5692731 -3.5610957 -3.5610849 -3.5573717 -3.5555553 -3.1243508 -3.1242530 -3.1237819 -3.1237729 -3.1233411 -3.1233312 -3.1233086 -3.1232912 -3.1225997 -3.1225449 -0.6584952 -0.5698767 -0.0344454 0.0815597 0.0903212 0.0960606 0.1494780 0.1556118 0.1580873 0.2848599 0.2876618 0.3276206 0.3296100 0.3402700 0.3834017 0.4350796 0.5007688 0.5260608 0.6170674 0.7418934 0.8131347 0.8912738 0.8997267 0.9276824 1.2769550 1.2899652 1.3048457 1.3542747 1.3616308 1.3822976 1.4058862 1.4469402 1.4486642 1.5449845 1.5906025 1.5970699 1.7219817 1.7520236 1.8447917 1.9721975 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 583.772 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.750 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.08333 0.06250 20 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5692881 -3.5692731 -3.5610961 -3.5610850 -3.5573722 -3.5555553 -3.1243507 -3.1242641 -3.1237824 -3.1237723 -3.1233569 -3.1233506 -3.1233088 -3.1232910 -3.1226023 -3.1225591 -0.6578390 -0.5708195 -0.0333932 0.0799211 0.0903310 0.0954670 0.1504857 0.1555407 0.1589989 0.2849696 0.2882007 0.3276059 0.3299665 0.3405439 0.3835487 0.4310744 0.5020153 0.5243820 0.6205996 0.7427606 0.8134680 0.8927691 0.9023538 0.9268618 1.2577913 1.2897191 1.2936441 1.3527596 1.3565068 1.3667569 1.4425926 1.4504132 1.4549441 1.5375010 1.5998020 1.6052445 1.7268523 1.7608733 1.8356740 1.9666349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 551 2 allocate phsc 0.0 MB dimensions 551 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1858.713 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1672.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 571.912 Mflops Seclr4(Backtransform (CPU)) : 0.020 216.316 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.08333 0.12500 21 MATRIX SIZE 551 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5692878 -3.5692733 -3.5610961 -3.5610850 -3.5573731 -3.5555508 -3.1243546 -3.1242632 -3.1237829 -3.1237738 -3.1233638 -3.1233616 -3.1233039 -3.1232860 -3.1225832 -3.1225482 -0.6558928 -0.5735779 -0.0302874 0.0756181 0.0899812 0.0938585 0.1532505 0.1554616 0.1613980 0.2853382 0.2896874 0.3275875 0.3310721 0.3413444 0.3839923 0.4215838 0.5031871 0.5196154 0.6314702 0.7452721 0.8144343 0.8958139 0.9099496 0.9257920 1.2145011 1.2682149 1.2867416 1.3352779 1.3492291 1.3707539 1.4574445 1.4656965 1.4953436 1.5288838 1.6132082 1.6365893 1.7423895 1.7711743 1.8268275 1.9382402 1.9867269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1828.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 562.621 Mflops Seclr4(Backtransform (CPU)) : 0.020 213.967 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.08333 0.18750 22 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5692855 -3.5692733 -3.5610964 -3.5610851 -3.5573731 -3.5555506 -3.1243492 -3.1242590 -3.1237808 -3.1237673 -3.1233571 -3.1233478 -3.1232981 -3.1232908 -3.1225806 -3.1225395 -0.6527285 -0.5779488 -0.0252801 0.0694821 0.0890161 0.0916245 0.1554299 0.1571346 0.1647256 0.2858808 0.2917795 0.3275726 0.3329534 0.3425911 0.3847617 0.4106020 0.5010921 0.5124750 0.6494085 0.7491779 0.8159418 0.8961321 0.9217098 0.9284953 1.1652541 1.2389018 1.2738422 1.3245759 1.3338201 1.3826911 1.4695596 1.4698409 1.5307010 1.5449222 1.6399379 1.6760921 1.7521252 1.7730834 1.8471668 1.8917456 1.9470551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 556.483 Mflops Seclr4(Backtransform (CPU)) : 0.030 141.605 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.08333 0.25000 23 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5692854 -3.5692731 -3.5610962 -3.5610843 -3.5573721 -3.5555509 -3.1243479 -3.1242479 -3.1237798 -3.1237647 -3.1233467 -3.1233275 -3.1232951 -3.1232883 -3.1225763 -3.1225449 -0.6484798 -0.5836073 -0.0186204 0.0619923 0.0875958 0.0892148 0.1554255 0.1614052 0.1683995 0.2865379 0.2939941 0.3275659 0.3355991 0.3441553 0.3858485 0.4006002 0.4955466 0.5039941 0.6725749 0.7540231 0.8178841 0.8915232 0.9364069 0.9365563 1.1176108 1.2116970 1.2506304 1.3094174 1.3247155 1.3983739 1.4660492 1.4901118 1.5434373 1.5841317 1.6693530 1.7211501 1.7351742 1.8102493 1.8420059 1.8643259 1.9345142 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1439.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.194 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.08333 0.31250 24 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5692843 -3.5692734 -3.5610952 -3.5610834 -3.5573698 -3.5555501 -3.1243506 -3.1242428 -3.1237651 -3.1237630 -3.1233205 -3.1233010 -3.1232894 -3.1232890 -3.1225499 -3.1225367 -0.6433795 -0.5901030 -0.0106502 0.0534916 0.0860650 0.0870062 0.1554402 0.1654142 0.1718680 0.2872211 0.2959037 0.3275581 0.3387827 0.3457964 0.3872054 0.3927509 0.4881926 0.4953672 0.6981706 0.7590589 0.8200983 0.8846089 0.9463901 0.9524051 1.0748154 1.1910631 1.2251707 1.2793444 1.3293142 1.4180348 1.4596322 1.5156583 1.5618723 1.6065183 1.6791290 1.7546736 1.7684802 1.7964791 1.8113421 1.8977203 1.9334082 1.9720465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2580.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1407.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 516.181 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.135 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.08333 0.37500 25 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5692839 -3.5692726 -3.5610957 -3.5610831 -3.5573710 -3.5555496 -3.1243413 -3.1242126 -3.1237624 -3.1237560 -3.1233249 -3.1233025 -3.1232946 -3.1232748 -3.1225646 -3.1225231 -0.6378653 -0.5967891 -0.0018703 0.0444053 0.0847297 0.0852571 0.1554467 0.1686419 0.1746807 0.2878207 0.2972198 0.3275595 0.3419298 0.3472455 0.3874381 0.3886284 0.4809803 0.4878578 0.7229995 0.7630091 0.8222548 0.8779510 0.9546618 0.9675161 1.0393528 1.1807348 1.2026198 1.2482451 1.3345432 1.4409323 1.4538039 1.5348669 1.5829068 1.6120284 1.6889988 1.7494727 1.7820905 1.8018301 1.8256190 1.8762545 1.9725539 1.9909728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2580.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1548.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 543.348 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.068 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.08333 0.43750 26 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5692833 -3.5692724 -3.5610955 -3.5610830 -3.5573720 -3.5555489 -3.1243470 -3.1242106 -3.1237679 -3.1237520 -3.1233044 -3.1232964 -3.1232937 -3.1232898 -3.1225757 -3.1225232 -0.6329086 -0.6025236 0.0066927 0.0356828 0.0838356 0.0841429 0.1554581 0.1707269 0.1765034 0.2882323 0.2979358 0.3275517 0.3442741 0.3482368 0.3845394 0.3897613 0.4757254 0.4826811 0.7434330 0.7639181 0.8238314 0.8732362 0.9600909 0.9787995 1.0144497 1.1826877 1.1867285 1.2198525 1.3384562 1.4498875 1.4645369 1.5324519 1.6033864 1.6224526 1.7076078 1.7158447 1.7557842 1.8300709 1.8557062 1.8806781 1.9686306 1.9967203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 546.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.694 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.08333 0.50000 27 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5692833 -3.5692735 -3.5610952 -3.5610827 -3.5573728 -3.5555487 -3.1243476 -3.1242157 -3.1237537 -3.1237491 -3.1233187 -3.1232982 -3.1232977 -3.1232919 -3.1225934 -3.1225089 -0.6306577 -0.6050467 0.0113352 0.0309889 0.0835184 0.0837578 0.1554672 0.1714493 0.1771358 0.2883798 0.2981571 0.3275495 0.3451294 0.3485938 0.3836508 0.3901973 0.4737983 0.4808181 0.7539506 0.7614466 0.8243936 0.8715421 0.9622194 0.9830717 1.0049722 1.1809032 1.1933748 1.2001901 1.3399056 1.4485166 1.4781398 1.5232106 1.6137719 1.6316034 1.7008954 1.7173623 1.7462663 1.8081459 1.8969748 1.9304839 1.9338407 1.9470692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1487.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 574.271 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.12500 0.00000 28 MATRIX SIZE 547 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5691192 -3.5690898 -3.5612831 -3.5612585 -3.5573307 -3.5555935 -3.1243419 -3.1242525 -3.1237828 -3.1237766 -3.1233381 -3.1233372 -3.1233157 -3.1232895 -3.1225966 -3.1225430 -0.6550551 -0.5696793 -0.0288342 0.0841449 0.0844623 0.0967656 0.1377851 0.1565255 0.1595141 0.2831677 0.2873001 0.3175083 0.3240605 0.3344394 0.3875748 0.4383789 0.4809598 0.5237953 0.6398001 0.7465833 0.8300020 0.8948336 0.9087141 0.9409162 1.2510223 1.2619394 1.2770600 1.3243088 1.3492937 1.3827078 1.4127880 1.4562777 1.4604130 1.5941380 1.6120233 1.6139972 1.7661879 1.7915298 1.8087101 1.9793774 1.9921354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.120 1363.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 559.546 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.12500 0.06250 29 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691180 -3.5690897 -3.5612831 -3.5612586 -3.5573311 -3.5555935 -3.1243385 -3.1242366 -3.1237787 -3.1237757 -3.1233500 -3.1233480 -3.1233153 -3.1232894 -3.1225995 -3.1225559 -0.6544152 -0.5705761 -0.0279422 0.0797136 0.0872315 0.0962080 0.1389567 0.1571406 0.1596683 0.2832394 0.2878086 0.3178557 0.3240624 0.3346325 0.3878422 0.4334460 0.4842092 0.5222590 0.6419995 0.7476873 0.8306876 0.8954783 0.9109590 0.9409024 1.2452620 1.2511481 1.2678743 1.3178028 1.3524680 1.3626995 1.4470795 1.4666291 1.4666834 1.5848745 1.6099892 1.6250042 1.7674279 1.7949004 1.8079305 1.9704655 1.9994424 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1479.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 556.483 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.12500 0.12500 30 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691177 -3.5690900 -3.5612829 -3.5612583 -3.5573312 -3.5555891 -3.1243438 -3.1242342 -3.1237779 -3.1237758 -3.1233517 -3.1233420 -3.1233080 -3.1232840 -3.1225742 -3.1225455 -0.6525177 -0.5732027 -0.0252996 0.0736607 0.0885748 0.0946941 0.1421403 0.1583085 0.1606280 0.2835136 0.2891609 0.3189628 0.3240689 0.3351915 0.3886298 0.4229954 0.4892676 0.5178783 0.6492782 0.7508224 0.8325964 0.8966493 0.9174568 0.9413844 1.2062981 1.2452151 1.2494224 1.3046302 1.3386530 1.3702565 1.4706746 1.4792463 1.5127449 1.5753011 1.6080255 1.6476447 1.7535258 1.7910550 1.8400945 1.9414425 1.9943445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 526.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.12500 0.18750 31 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691171 -3.5690897 -3.5612831 -3.5612588 -3.5573322 -3.5555885 -3.1243440 -3.1242311 -3.1237756 -3.1237723 -3.1233472 -3.1233369 -3.1233089 -3.1232911 -3.1225788 -3.1225366 -0.6494339 -0.5773716 -0.0210089 0.0664516 0.0887051 0.0925883 0.1465563 0.1587979 0.1631507 0.2839610 0.2909136 0.3208842 0.3240960 0.3360439 0.3899535 0.4120596 0.4908986 0.5112636 0.6626610 0.7555592 0.8353984 0.8965358 0.9275388 0.9434011 1.1596019 1.2188889 1.2395693 1.2974959 1.3308877 1.3736697 1.4869652 1.4886553 1.5667538 1.5748659 1.6206184 1.6757098 1.7225717 1.8110963 1.8782713 1.8998129 1.9674016 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.570 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.12500 0.25000 32 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691170 -3.5690896 -3.5612834 -3.5612580 -3.5573313 -3.5555889 -3.1243442 -3.1242314 -3.1237743 -3.1237706 -3.1233439 -3.1233210 -3.1233061 -3.1232888 -3.1225757 -3.1225424 -0.6452951 -0.5827799 -0.0152390 0.0583539 0.0880750 0.0903057 0.1513453 0.1589519 0.1663545 0.2845618 0.2925617 0.3233649 0.3244075 0.3370973 0.3917668 0.4028842 0.4879695 0.5033237 0.6818061 0.7613052 0.8387598 0.8938509 0.9401657 0.9469179 1.1128357 1.1965920 1.2203655 1.3013176 1.3197443 1.3739928 1.4839436 1.5087174 1.5858074 1.6113005 1.6422355 1.7053441 1.7096450 1.8407282 1.8554196 1.8974452 1.9585817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1539.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 540.318 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.698 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.12500 0.31250 33 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691145 -3.5690887 -3.5612837 -3.5612566 -3.5573292 -3.5555881 -3.1243371 -3.1242086 -3.1237649 -3.1237615 -3.1233247 -3.1233003 -3.1232946 -3.1232793 -3.1225484 -3.1225298 -0.6403285 -0.5890045 -0.0082209 0.0496041 0.0871318 0.0882061 0.1557848 0.1590296 0.1694584 0.2852403 0.2937703 0.3239222 0.3271561 0.3381809 0.3939397 0.3963839 0.4819144 0.4951524 0.7046647 0.7672281 0.8423463 0.8890393 0.9501667 0.9539317 1.0698887 1.1830376 1.1983672 1.2972281 1.3111522 1.3827167 1.4737829 1.5238378 1.6034021 1.6221603 1.6782292 1.7226697 1.7492179 1.8136029 1.8426261 1.9197664 1.9634357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.535 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.12500 0.37500 34 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691147 -3.5690896 -3.5612839 -3.5612570 -3.5573304 -3.5555882 -3.1243408 -3.1242135 -3.1237786 -3.1237725 -3.1233352 -3.1233140 -3.1233024 -3.1232851 -3.1225645 -3.1225301 -0.6349594 -0.5954322 -0.0003078 0.0404921 0.0861963 0.0865365 0.1590717 0.1593259 0.1719833 0.2858594 0.2944215 0.3239543 0.3302175 0.3391102 0.3926765 0.3961369 0.4749884 0.4879328 0.7280834 0.7719898 0.8456151 0.8836159 0.9516940 0.9669187 1.0336718 1.1785989 1.1808883 1.2682584 1.3225792 1.4000685 1.4617514 1.5183044 1.6229849 1.6321623 1.7184071 1.7614253 1.7714030 1.7996801 1.8150054 1.9144297 1.9745468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.030 142.510 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.12500 0.43750 35 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691146 -3.5690898 -3.5612838 -3.5612572 -3.5573317 -3.5555875 -3.1243423 -3.1242153 -3.1237829 -3.1237738 -3.1233279 -3.1233150 -3.1233085 -3.1233041 -3.1225780 -3.1225281 -0.6301286 -0.6009662 0.0077975 0.0316848 0.0854734 0.0855353 0.1590960 0.1616004 0.1736245 0.2863150 0.2946818 0.3239592 0.3323651 0.3397389 0.3911920 0.3978503 0.4695366 0.4828977 0.7478749 0.7737709 0.8477354 0.8794601 0.9521665 0.9766005 1.0078861 1.1646383 1.1898959 1.2394391 1.3320208 1.4216829 1.4519354 1.4964171 1.6409523 1.6554844 1.7444878 1.7446701 1.7940860 1.8105357 1.8478178 1.8701507 1.9391780 1.9589714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.410 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.12500 0.50000 36 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5691144 -3.5690904 -3.5612830 -3.5612570 -3.5573301 -3.5555870 -3.1243386 -3.1242150 -3.1237787 -3.1237731 -3.1233327 -3.1233016 -3.1233009 -3.1232956 -3.1225792 -3.1225140 -0.6279303 -0.6034107 0.0127195 0.0265319 0.0851095 0.0852991 0.1591073 0.1623862 0.1741945 0.2864871 0.2947501 0.3239630 0.3331401 0.3399665 0.3908856 0.3985139 0.4674630 0.4810759 0.7570952 0.7728492 0.8483490 0.8779725 0.9525009 0.9802613 0.9980237 1.1595278 1.2017812 1.2208898 1.3357945 1.4356694 1.4480490 1.4812237 1.6495495 1.6696253 1.7324754 1.7455569 1.7999973 1.8399569 1.8487653 1.8987170 1.9047972 1.9052381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1487.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 545.558 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.16667 0.00000 37 MATRIX SIZE 547 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5688844 -3.5688379 -3.5615401 -3.5614976 -3.5572752 -3.5556461 -3.1243211 -3.1242203 -3.1237790 -3.1237730 -3.1233642 -3.1233539 -3.1233242 -3.1232876 -3.1225984 -3.1225678 -0.6503715 -0.5695681 -0.0210996 0.0761153 0.0881312 0.0978415 0.1227779 0.1543540 0.1648189 0.2792456 0.2866595 0.3080930 0.3191533 0.3271559 0.3927634 0.4377638 0.4621493 0.5205695 0.6635586 0.7515890 0.8457540 0.9101765 0.9209027 0.9545439 1.2152857 1.2310440 1.2676123 1.2901552 1.3235645 1.3884773 1.4172813 1.4493922 1.4912447 1.6363173 1.6445768 1.6539555 1.7706909 1.8147023 1.8344475 1.9467902 1.9884343 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 523.542 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.570 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.16667 0.06250 38 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5688840 -3.5688388 -3.5615397 -3.5614973 -3.5572740 -3.5556438 -3.1243250 -3.1242200 -3.1237801 -3.1237700 -3.1233393 -3.1233378 -3.1233166 -3.1232906 -3.1225804 -3.1225423 -0.6497552 -0.5704017 -0.0204632 0.0736170 0.0888964 0.0973269 0.1242311 0.1550082 0.1648508 0.2792935 0.2870838 0.3084588 0.3191522 0.3272860 0.3931296 0.4313625 0.4678509 0.5192160 0.6642871 0.7530389 0.8470011 0.9097955 0.9225992 0.9555535 1.2155546 1.2168084 1.2584296 1.2850334 1.3358624 1.3564385 1.4566977 1.4574531 1.4993174 1.6266992 1.6352155 1.6632863 1.7590041 1.8222527 1.8429898 1.9604791 1.9789981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.16667 0.12500 39 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5688836 -3.5688379 -3.5615401 -3.5614979 -3.5572760 -3.5556416 -3.1243238 -3.1242194 -3.1237787 -3.1237653 -3.1233446 -3.1233419 -3.1233202 -3.1232908 -3.1225749 -3.1225491 -0.6479287 -0.5728458 -0.0185633 0.0678202 0.0898951 0.0959371 0.1281178 0.1567868 0.1649452 0.2794567 0.2881255 0.3095580 0.3191465 0.3276448 0.3942324 0.4203532 0.4763234 0.5153391 0.6675206 0.7570297 0.8503884 0.9085362 0.9275279 0.9582944 1.1835825 1.2141203 1.2376837 1.2753396 1.3275629 1.3577049 1.4738386 1.4961031 1.5325404 1.6115347 1.6237261 1.6763313 1.7277294 1.8383191 1.8737117 1.9528623 1.9809684 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.16667 0.18750 40 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5688833 -3.5688379 -3.5615406 -3.5614970 -3.5572752 -3.5556412 -3.1243321 -3.1242114 -3.1237767 -3.1237649 -3.1233425 -3.1233187 -3.1233176 -3.1232899 -3.1225721 -3.1225345 -0.6449612 -0.5767332 -0.0154102 0.0604819 0.0902422 0.0939866 0.1333854 0.1592369 0.1651647 0.2798124 0.2893353 0.3114743 0.3191420 0.3282085 0.3960439 0.4103780 0.4811738 0.5094193 0.6754081 0.7627561 0.8550734 0.9060987 0.9352330 0.9618200 1.1430359 1.2052424 1.2127009 1.2724260 1.3166489 1.3670448 1.4905186 1.5162269 1.5821220 1.6127420 1.6176663 1.6909979 1.6958197 1.8582843 1.9150779 1.9176806 1.9773430 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.765 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.16667 0.25000 41 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5688826 -3.5688372 -3.5615406 -3.5614972 -3.5572753 -3.5556409 -3.1243282 -3.1242100 -3.1237741 -3.1237711 -3.1233363 -3.1233137 -3.1233116 -3.1232879 -3.1225644 -3.1225384 -0.6409814 -0.5817915 -0.0110436 0.0523207 0.0900483 0.0918713 0.1389795 0.1616720 0.1656836 0.2803806 0.2902437 0.3140843 0.3191353 0.3288757 0.3984795 0.4030924 0.4808431 0.5022198 0.6891769 0.7693520 0.8601688 0.9021397 0.9449758 0.9645689 1.1008934 1.1882140 1.1928769 1.2804226 1.3142103 1.3613627 1.4960512 1.5265818 1.6207563 1.6235866 1.6296566 1.6921500 1.7088330 1.8808293 1.8818227 1.9360391 1.9735056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.229 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.16667 0.31250 42 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5688826 -3.5688371 -3.5615404 -3.5614959 -3.5572740 -3.5556412 -3.1243172 -3.1241896 -3.1237805 -3.1237730 -3.1233439 -3.1233219 -3.1233023 -3.1232879 -3.1225560 -3.1225212 -0.6362089 -0.5876349 -0.0055351 0.0436884 0.0895888 0.0899105 0.1440862 0.1632466 0.1669083 0.2811169 0.2906525 0.3169122 0.3191557 0.3295557 0.3990749 0.4013254 0.4762096 0.4946803 0.7080020 0.7757727 0.8650372 0.8964694 0.9556886 0.9652427 1.0610369 1.1686402 1.1836869 1.2952075 1.3081621 1.3540533 1.4876869 1.5180908 1.6375967 1.6413733 1.6652516 1.7273940 1.7316910 1.8470989 1.8794969 1.9518838 1.9761041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 546.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.694 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.16667 0.37500 43 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5688829 -3.5688374 -3.5615399 -3.5614955 -3.5572735 -3.5556417 -3.1243116 -3.1241946 -3.1237820 -3.1237711 -3.1233398 -3.1233230 -3.1232993 -3.1232871 -3.1225587 -3.1225229 -0.6310509 -0.5936959 0.0009768 0.0348580 0.0883505 0.0890917 0.1481206 0.1638646 0.1685586 0.2819091 0.2906014 0.3189071 0.3195825 0.3301446 0.3981071 0.4041793 0.4695430 0.4878991 0.7292977 0.7803653 0.8693228 0.8894326 0.9644221 0.9658804 1.0267419 1.1510516 1.1862175 1.2873573 1.3124128 1.3629675 1.4719562 1.4911437 1.6628356 1.6634150 1.7118305 1.7585067 1.7670061 1.8224226 1.8520106 1.9431676 1.9688004 1.9801502 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.030 143.562 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.16667 0.43750 44 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5688829 -3.5688386 -3.5615409 -3.5614962 -3.5572755 -3.5556418 -3.1243129 -3.1242082 -3.1237862 -3.1237737 -3.1233473 -3.1233295 -3.1233134 -3.1233097 -3.1225775 -3.1225291 -0.6264055 -0.5989426 0.0082167 0.0261892 0.0873551 0.0887265 0.1506856 0.1640758 0.1698045 0.2825537 0.2903512 0.3190327 0.3209823 0.3305289 0.3989151 0.4063883 0.4636609 0.4830901 0.7489894 0.7809303 0.8729172 0.8824205 0.9646587 0.9735170 1.0014094 1.1386841 1.1975812 1.2620371 1.3274014 1.3823452 1.4568196 1.4597842 1.6806355 1.6958766 1.7545385 1.7711605 1.7933988 1.8281236 1.8387439 1.8989526 1.9221434 1.9244906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1645.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 548.555 Mflops Seclr4(Backtransform (CPU)) : 0.020 217.720 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.16667 0.50000 45 MATRIX SIZE 548 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5688815 -3.5688393 -3.5615414 -3.5614965 -3.5572755 -3.5556418 -3.1243335 -3.1242187 -3.1237889 -3.1237767 -3.1233474 -3.1233364 -3.1233271 -3.1233179 -3.1225814 -3.1225426 -0.6242859 -0.6012728 0.0139048 0.0200197 0.0870073 0.0886035 0.1515651 0.1641298 0.1702530 0.2828131 0.2902216 0.3190402 0.3214890 0.3306675 0.3995466 0.4072412 0.4612777 0.4813371 0.7589795 0.7787627 0.8755818 0.8781462 0.9660644 0.9764084 0.9908073 1.1341755 1.2068472 1.2478839 1.3337531 1.3966476 1.4412890 1.4502785 1.6881292 1.7154873 1.7630237 1.7681240 1.8079975 1.8515325 1.8676044 1.8709750 1.8791787 1.8851710 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1487.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 574.271 Mflops Seclr4(Backtransform (CPU)) : 0.030 142.124 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20833 0.00000 46 MATRIX SIZE 547 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5685901 -3.5685245 -3.5618611 -3.5617978 -3.5572034 -3.5557125 -3.1242915 -3.1242406 -3.1237796 -3.1237776 -3.1233394 -3.1233347 -3.1233287 -3.1232912 -3.1225868 -3.1225717 -0.6445786 -0.5696990 -0.0113720 0.0667916 0.0915086 0.0993378 0.1064723 0.1516063 0.1714059 0.2732238 0.2856720 0.3020500 0.3130146 0.3187170 0.3988317 0.4332565 0.4453614 0.5163442 0.6878383 0.7573873 0.8547986 0.9359049 0.9414092 0.9640616 1.1831425 1.1977953 1.2597295 1.2695610 1.2911574 1.3994015 1.4220676 1.4251026 1.5391090 1.6601596 1.6955317 1.7083906 1.7355294 1.8449386 1.8719128 1.9289504 1.9990790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20833 0.06250 47 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5685894 -3.5685226 -3.5618615 -3.5617977 -3.5572029 -3.5557099 -3.1242959 -3.1242389 -3.1237739 -3.1237712 -3.1233281 -3.1233238 -3.1233166 -3.1232859 -3.1225698 -3.1225470 -0.6439942 -0.5704525 -0.0111452 0.0647032 0.0917274 0.0988817 0.1084176 0.1521943 0.1714011 0.2732280 0.2859550 0.3023922 0.3130073 0.3188003 0.3992946 0.4251843 0.4537176 0.5152064 0.6868164 0.7593201 0.8564526 0.9368680 0.9391721 0.9673131 1.1833926 1.1843675 1.2557832 1.2596565 1.3084242 1.3590837 1.4332221 1.4696489 1.5437550 1.6429570 1.6863476 1.7140336 1.7322874 1.8488642 1.8848283 1.9420344 1.9919064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 539.595 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.630 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20833 0.12500 48 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5685895 -3.5685223 -3.5618625 -3.5617986 -3.5572046 -3.5557081 -3.1243002 -3.1242353 -3.1237996 -3.1237730 -3.1233489 -3.1233433 -3.1233293 -3.1232864 -3.1225755 -3.1225199 -0.6422626 -0.5726654 -0.0104066 0.0594040 0.0921457 0.0976232 0.1133734 0.1538119 0.1713705 0.2732791 0.2865948 0.3033921 0.3129934 0.3190128 0.4006409 0.4147508 0.4645242 0.5119134 0.6854051 0.7642893 0.8607366 0.9346708 0.9397218 0.9743251 1.1547728 1.1816150 1.2424750 1.2495408 1.3206553 1.3372540 1.4536708 1.5239695 1.5576144 1.6170045 1.6696249 1.7099475 1.7217221 1.8775829 1.9055617 1.9709294 1.9721075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20833 0.18750 49 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5685892 -3.5685219 -3.5618626 -3.5617979 -3.5572050 -3.5557082 -3.1243013 -3.1242233 -3.1237895 -3.1237711 -3.1233469 -3.1233290 -3.1233180 -3.1232879 -3.1225769 -3.1225525 -0.6394514 -0.5761947 -0.0089992 0.0523893 0.0925550 0.0958569 0.1197446 0.1561285 0.1713261 0.2735270 0.2871670 0.3050235 0.3129827 0.3193605 0.4028463 0.4067481 0.4719997 0.5068294 0.6870251 0.7708195 0.8659400 0.9299036 0.9443462 0.9815589 1.1204523 1.1725522 1.2202086 1.2513807 1.3034273 1.3543592 1.4782825 1.5421840 1.5867812 1.6187574 1.6522102 1.6879889 1.7295666 1.9075801 1.9397095 1.9449840 1.9881104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.538 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20833 0.25000 50 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5685886 -3.5685220 -3.5618625 -3.5617980 -3.5572050 -3.5557081 -3.1243038 -3.1242171 -3.1237942 -3.1237764 -3.1233442 -3.1233302 -3.1233167 -3.1232932 -3.1225680 -3.1225408 -0.6356847 -0.5808053 -0.0067277 0.0445460 0.0929008 0.0939288 0.1262901 0.1587353 0.1712319 0.2740590 0.2873261 0.3070553 0.3129624 0.3197613 0.4021931 0.4057643 0.4743595 0.5005325 0.6943747 0.7776897 0.8700702 0.9251141 0.9504432 0.9865837 1.0858550 1.1564876 1.2015584 1.2640899 1.2987775 1.3550549 1.4965860 1.5303204 1.6030524 1.6425771 1.6504465 1.7038410 1.7383241 1.9159882 1.9277649 1.9718165 1.9829089 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1548.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 573.534 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.975 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20833 0.31250 51 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5685885 -3.5685216 -3.5618618 -3.5617967 -3.5572036 -3.5557079 -3.1242906 -3.1241975 -3.1237970 -3.1237738 -3.1233512 -3.1233291 -3.1233042 -3.1232878 -3.1225523 -3.1225277 -0.6311729 -0.5861576 -0.0034358 0.0363637 0.0921407 0.0931673 0.1321583 0.1612676 0.1710738 0.2748886 0.2869665 0.3090275 0.3129597 0.3201741 0.4013664 0.4091509 0.4716202 0.4938123 0.7080285 0.7835208 0.8717201 0.9200693 0.9574556 0.9883052 1.0536652 1.1384592 1.1939316 1.2838223 1.3022095 1.3405978 1.4975858 1.5023018 1.6256561 1.6512134 1.6824798 1.7486013 1.7525005 1.8887790 1.9205219 1.9641477 1.9946879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2580.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1548.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 573.534 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.463 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20833 0.37500 52 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5685887 -3.5685220 -3.5618614 -3.5617962 -3.5572030 -3.5557083 -3.1242915 -3.1241971 -3.1237956 -3.1237753 -3.1233481 -3.1233290 -3.1232992 -3.1232885 -3.1225560 -3.1225291 -0.6263003 -0.5917412 0.0009492 0.0281944 0.0907123 0.0933429 0.1367533 0.1634154 0.1708442 0.2759209 0.2861828 0.3105329 0.3129432 0.3205282 0.4036964 0.4125187 0.4655411 0.4876345 0.7263863 0.7859536 0.8709567 0.9149384 0.9643874 0.9877255 1.0268650 1.1224242 1.1979258 1.2998189 1.3063777 1.3324260 1.4652187 1.4825764 1.6627052 1.6763887 1.7188676 1.7608157 1.8008807 1.8660727 1.8934471 1.9203992 1.9465930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.410 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20833 0.43750 53 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5685908 -3.5685219 -3.5618611 -3.5617962 -3.5572031 -3.5557084 -3.1243006 -3.1242003 -3.1238030 -3.1237736 -3.1233543 -3.1233178 -3.1233090 -3.1232972 -3.1225698 -3.1225299 -0.6219075 -0.5966079 0.0063981 0.0203554 0.0898005 0.0934403 0.1396665 0.1649080 0.1705866 0.2768809 0.2853261 0.3114174 0.3129308 0.3207588 0.4073540 0.4151211 0.4591626 0.4831647 0.7461655 0.7820645 0.8696843 0.9106420 0.9697284 0.9868520 1.0086945 1.1112456 1.2090985 1.2805929 1.3265076 1.3483363 1.4286339 1.4639351 1.7037409 1.7051366 1.7536559 1.7748924 1.8249680 1.8517949 1.8688392 1.8888839 1.8952232 1.9705357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.030 144.089 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.20833 0.50000 54 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5685912 -3.5685220 -3.5618629 -3.5617972 -3.5572050 -3.5557090 -3.1243101 -3.1242066 -3.1238096 -3.1237961 -3.1233618 -3.1233442 -3.1233319 -3.1233170 -3.1225813 -3.1225449 -0.6198974 -0.5987846 0.0118635 0.0140728 0.0894795 0.0934742 0.1406638 0.1654586 0.1704489 0.2773012 0.2849217 0.3116919 0.3129149 0.3208369 0.4092371 0.4161205 0.4562959 0.4815119 0.7588506 0.7752179 0.8693093 0.9088352 0.9717781 0.9866650 1.0020793 1.1071913 1.2167192 1.2692838 1.3353778 1.3631929 1.4076087 1.4551382 1.7159143 1.7313406 1.7675791 1.7837306 1.8287359 1.8352686 1.8514745 1.8668120 1.9212490 1.9264164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.120 1363.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 545.558 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.446 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.00000 55 MATRIX SIZE 547 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5682382 -3.5681500 -3.5622414 -3.5621555 -3.5571206 -3.5557896 -3.1242802 -3.1242431 -3.1238135 -3.1237737 -3.1233550 -3.1233537 -3.1233462 -3.1232870 -3.1225805 -3.1225782 -0.6378499 -0.5702556 0.0001486 0.0568358 0.0846346 0.0998287 0.1013074 0.1483215 0.1791252 0.2666892 0.2842561 0.2976627 0.3058674 0.3093175 0.4057614 0.4260389 0.4310669 0.5110944 0.7125088 0.7646367 0.8603831 0.9532115 0.9657043 0.9815734 1.1548152 1.1655473 1.2335311 1.2618728 1.2848306 1.3945482 1.4134087 1.4283942 1.5911861 1.6810971 1.7061480 1.7463301 1.7695799 1.8273259 1.8970868 1.9643311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.612 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.06250 56 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5682381 -3.5681485 -3.5622430 -3.5621560 -3.5571209 -3.5557882 -3.1243090 -3.1242454 -3.1237955 -3.1237879 -3.1233475 -3.1233344 -3.1233317 -3.1232908 -3.1225879 -3.1225522 -0.6373064 -0.5709138 -0.0003150 0.0549101 0.0859368 0.1009017 0.1011349 0.1488246 0.1790969 0.2666528 0.2843816 0.2979387 0.3058456 0.3093618 0.4062768 0.4170141 0.4413049 0.5101855 0.7094425 0.7671628 0.8623034 0.9532277 0.9624577 0.9863267 1.1536550 1.1548715 1.2308437 1.2633129 1.2921719 1.3660778 1.4031759 1.4825300 1.5891366 1.6516053 1.7229406 1.7356096 1.7731309 1.8311137 1.9158166 1.9686553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.12500 57 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5682386 -3.5681482 -3.5622423 -3.5621560 -3.5571207 -3.5557871 -3.1242971 -3.1242383 -3.1237953 -3.1237821 -3.1233425 -3.1233188 -3.1233161 -3.1232805 -3.1225785 -3.1225220 -0.6356961 -0.5728502 -0.0014539 0.0499889 0.0888812 0.0997881 0.1048407 0.1502137 0.1790194 0.2666182 0.2845949 0.2987182 0.3058416 0.3094870 0.4078115 0.4083276 0.4532110 0.5075363 0.7030787 0.7729672 0.8668728 0.9534676 0.9572812 0.9954668 1.1285069 1.1522027 1.2284926 1.2555616 1.3111513 1.3267449 1.4255452 1.5448789 1.5723485 1.6324637 1.7113557 1.7140031 1.7785024 1.8661253 1.9474986 1.9837764 1.9981859 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.18750 58 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5682381 -3.5681483 -3.5622429 -3.5621556 -3.5571217 -3.5557878 -3.1242984 -3.1242322 -3.1238053 -3.1237915 -3.1233496 -3.1233447 -3.1233162 -3.1232936 -3.1225732 -3.1225616 -0.6330853 -0.5759501 -0.0026759 0.0434050 0.0920533 0.0982214 0.1103193 0.1522021 0.1788816 0.2667310 0.2845488 0.2998757 0.3058259 0.3096784 0.4029429 0.4102859 0.4627385 0.5033758 0.6983198 0.7796662 0.8712181 0.9528127 0.9543396 1.0045472 1.1015323 1.1422232 1.2356462 1.2380768 1.2963246 1.3379241 1.4548899 1.5390845 1.6016643 1.6335223 1.6813888 1.7076810 1.7839275 1.9155984 1.9711159 1.9793896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.25000 59 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5682381 -3.5681484 -3.5622430 -3.5621557 -3.5571222 -3.5557873 -3.1243014 -3.1242307 -3.1238048 -3.1237955 -3.1233617 -3.1233437 -3.1233176 -3.1232918 -3.1225748 -3.1225561 -0.6295925 -0.5800201 -0.0033473 0.0360405 0.0947933 0.0965047 0.1165636 0.1544410 0.1786901 0.2671608 0.2839940 0.3011884 0.3058085 0.3099039 0.4014508 0.4135469 0.4678941 0.4981283 0.6988598 0.7858195 0.8725885 0.9490291 0.9562204 1.0103309 1.0777880 1.1263885 1.2209336 1.2534507 1.2868224 1.3449137 1.4835338 1.5139887 1.5982806 1.6536440 1.6798747 1.7318909 1.7894266 1.9507919 1.9556671 1.9798107 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.31250 60 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5682404 -3.5681487 -3.5622431 -3.5621544 -3.5571203 -3.5557877 -3.1242960 -3.1242245 -3.1238097 -3.1238036 -3.1233717 -3.1233459 -3.1233079 -3.1233014 -3.1225612 -3.1225357 -0.6254163 -0.5847734 -0.0030082 0.0284969 0.0949048 0.0969308 0.1225171 0.1565968 0.1784590 0.2679679 0.2828978 0.3023326 0.3058015 0.3101287 0.4038535 0.4172871 0.4677179 0.4923898 0.7064450 0.7895504 0.8704681 0.9451272 0.9591440 1.0096227 1.0607464 1.1092786 1.2137813 1.2780997 1.2879387 1.3337361 1.4852839 1.4993297 1.6017387 1.6412651 1.7270896 1.7790733 1.7939244 1.9293057 1.9371344 1.9632172 1.9831969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.538 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.37500 61 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5682406 -3.5681486 -3.5622428 -3.5621543 -3.5571194 -3.5557878 -3.1242964 -3.1242250 -3.1238108 -3.1238039 -3.1233728 -3.1233322 -3.1233073 -3.1232969 -3.1225588 -3.1225384 -0.6209120 -0.5897677 -0.0014645 0.0213289 0.0936276 0.0984402 0.1273382 0.1583828 0.1782233 0.2691040 0.2814067 0.3031477 0.3057891 0.3103245 0.4093553 0.4210062 0.4630064 0.4869864 0.7206264 0.7875650 0.8676961 0.9403166 0.9626297 1.0023120 1.0525338 1.0943190 1.2172408 1.2979269 1.3055766 1.3137190 1.4474301 1.4918615 1.6293530 1.6561090 1.7683820 1.7934291 1.8263585 1.8952833 1.9004735 1.9374226 1.9407268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.43750 62 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5682412 -3.5681479 -3.5622430 -3.5621542 -3.5571207 -3.5557890 -3.1243019 -3.1242084 -3.1238098 -3.1237994 -3.1233732 -3.1233514 -3.1233122 -3.1233043 -3.1225737 -3.1225530 -0.6168495 -0.5941577 0.0010534 0.0152492 0.0928048 0.0993321 0.1304519 0.1595650 0.1780410 0.2702529 0.2799545 0.3036052 0.3057777 0.3104591 0.4159386 0.4238860 0.4564434 0.4829807 0.7391863 0.7772109 0.8673975 0.9351054 0.9656254 0.9944121 1.0502032 1.0840087 1.2264565 1.2888666 1.3216727 1.3303209 1.4088442 1.4725701 1.6661838 1.6887413 1.7796015 1.8049638 1.8217151 1.8776104 1.8862740 1.9169515 1.9267970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.847 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.25000 0.50000 63 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5682408 -3.5681463 -3.5622424 -3.5621535 -3.5571197 -3.5557871 -3.1243015 -3.1242048 -3.1238037 -3.1237977 -3.1233593 -3.1233471 -3.1232898 -3.1232690 -3.1225652 -3.1225433 -0.6149847 -0.5961371 0.0028177 0.0122692 0.0925326 0.0996310 0.1315254 0.1599815 0.1779778 0.2708089 0.2793008 0.3037588 0.3057743 0.3105098 0.4193561 0.4250054 0.4529558 0.4814858 0.7560955 0.7629430 0.8680716 0.9325623 0.9668381 0.9913201 1.0498612 1.0802995 1.2325453 1.2788372 1.3372805 1.3415291 1.3865714 1.4622203 1.6874064 1.7128087 1.7618362 1.7970418 1.8324423 1.8709483 1.8710418 1.9090163 1.9658403 1.9686718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 551 2 allocate phsc 0.0 MB dimensions 551 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5576.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1394.035 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 531.061 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.521 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.29167 0.00000 64 MATRIX SIZE 551 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5678364 -3.5677251 -3.5626756 -3.5625645 -3.5570258 -3.5558802 -3.1243176 -3.1242481 -3.1238211 -3.1238204 -3.1233620 -3.1233581 -3.1233558 -3.1232824 -3.1226019 -3.1225828 -0.6303974 -0.5714332 0.0131354 0.0470002 0.0681905 0.1028863 0.1037486 0.1445745 0.1878489 0.2609764 0.2823578 0.2933707 0.2979854 0.2991319 0.4135029 0.4177108 0.4193679 0.5048154 0.7374360 0.7737250 0.8656588 0.9586459 0.9721605 1.0203878 1.1304025 1.1349480 1.2121676 1.2438462 1.3146505 1.3612271 1.4300939 1.4366890 1.6251910 1.6914470 1.7023145 1.7964140 1.8018026 1.8348459 1.9007121 1.9648898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 559.546 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.446 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.06250 65 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678350 -3.5677246 -3.5626759 -3.5625650 -3.5570262 -3.5558779 -3.1243156 -3.1242437 -3.1238212 -3.1238025 -3.1233511 -3.1233239 -3.1233215 -3.1232914 -3.1225954 -3.1225571 -0.6299044 -0.5719830 0.0113383 0.0452502 0.0709663 0.1034006 0.1037835 0.1449841 0.1878103 0.2609128 0.2823393 0.2935454 0.2979852 0.2991515 0.4091043 0.4140572 0.4300319 0.5041425 0.7320953 0.7768979 0.8677861 0.9586867 0.9709910 1.0215577 1.1272807 1.1300461 1.2110216 1.2520778 1.3138179 1.3702163 1.3764780 1.4967555 1.5998965 1.6784064 1.7336140 1.7825242 1.7992227 1.8374616 1.9169192 1.9666993 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.12500 66 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678352 -3.5677229 -3.5626756 -3.5625642 -3.5570254 -3.5558772 -3.1243107 -3.1242378 -3.1238285 -3.1238022 -3.1233585 -3.1233290 -3.1233060 -3.1232853 -3.1225777 -3.1225324 -0.6284456 -0.5736050 0.0070303 0.0407263 0.0776976 0.1024467 0.1062117 0.1461222 0.1877019 0.2608056 0.2821451 0.2940216 0.2979836 0.2992161 0.4027994 0.4156973 0.4421255 0.5021522 0.7209985 0.7829944 0.8721544 0.9588074 0.9680595 1.0245451 1.1117221 1.1259272 1.2132327 1.2650853 1.3120243 1.3327923 1.3937532 1.5511841 1.5672361 1.6698490 1.7399193 1.7499207 1.8347159 1.8413827 1.9468055 1.9729561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.18750 67 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678372 -3.5677231 -3.5626752 -3.5625643 -3.5570265 -3.5558779 -3.1243111 -3.1242475 -3.1238269 -3.1237844 -3.1233615 -3.1233340 -3.1233093 -3.1232886 -3.1225809 -3.1225635 -0.6260842 -0.5762127 0.0021104 0.0345282 0.0858384 0.1010926 0.1096413 0.1477445 0.1875231 0.2608078 0.2815187 0.2946827 0.2979803 0.2993020 0.4002435 0.4183198 0.4530800 0.4989807 0.7104451 0.7889005 0.8745674 0.9589793 0.9646921 1.0274866 1.0982176 1.1146076 1.2261265 1.2620405 1.2947682 1.3297186 1.4256726 1.5130667 1.6263352 1.6509104 1.7093493 1.7496862 1.8444620 1.8913569 1.9664898 1.9891951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1487.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 559.546 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.25000 68 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678385 -3.5677239 -3.5626749 -3.5625646 -3.5570273 -3.5558782 -3.1243081 -3.1242408 -3.1238327 -3.1238035 -3.1233786 -3.1233594 -3.1233107 -3.1233043 -3.1225651 -3.1225615 -0.6229324 -0.5796565 -0.0021044 0.0275502 0.0935145 0.0995995 0.1136732 0.1495592 0.1872853 0.2611026 0.2803112 0.2954067 0.2979744 0.2993992 0.4017120 0.4217438 0.4608326 0.4948789 0.7044430 0.7930782 0.8725586 0.9588430 0.9620944 1.0272556 1.0914889 1.0985802 1.2476298 1.2491250 1.2832777 1.3352712 1.4603184 1.4859886 1.6055806 1.6684254 1.7070240 1.7758868 1.8447596 1.9309188 1.9694523 1.9758960 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.31250 69 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678388 -3.5677239 -3.5626741 -3.5625631 -3.5570254 -3.5558784 -3.1242785 -3.1242224 -3.1238117 -3.1238069 -3.1233803 -3.1233551 -3.1233069 -3.1233016 -3.1225588 -3.1225353 -0.6191739 -0.5837095 -0.0049659 0.0205574 0.0982096 0.0995739 0.1179559 0.1513009 0.1870329 0.2618045 0.2785729 0.2960303 0.2979727 0.2995088 0.4069410 0.4256656 0.4637158 0.4902706 0.7054611 0.7927871 0.8684102 0.9572605 0.9608944 1.0221504 1.0819994 1.0914617 1.2418979 1.2784393 1.2795851 1.3254588 1.4670246 1.4893992 1.5880098 1.6368711 1.7705577 1.8109890 1.8354153 1.9092834 1.9385110 1.9718693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 527.801 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.37500 70 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678389 -3.5677232 -3.5626743 -3.5625634 -3.5570255 -3.5558786 -3.1242829 -3.1242054 -3.1238150 -3.1238016 -3.1233821 -3.1233530 -3.1233102 -3.1232957 -3.1225545 -3.1225372 -0.6151301 -0.5880052 -0.0063064 0.0142957 0.0970938 0.1036234 0.1218886 0.1527242 0.1867970 0.2628681 0.2765218 0.2964941 0.2979463 0.2996022 0.4150175 0.4295382 0.4613397 0.4858010 0.7141732 0.7844933 0.8673172 0.9528926 0.9610294 1.0148183 1.0678027 1.0951511 1.2451701 1.2864119 1.3052257 1.3103056 1.4384066 1.4969810 1.5998668 1.6322321 1.8059130 1.8184310 1.8321108 1.8906092 1.9198419 1.9653207 1.9912908 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.510 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.43750 71 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678395 -3.5677232 -3.5626737 -3.5625628 -3.5570248 -3.5558796 -3.1242773 -3.1242000 -3.1238119 -3.1238018 -3.1233819 -3.1233618 -3.1233064 -3.1232866 -3.1225561 -3.1225510 -0.6114849 -0.5918195 -0.0064327 0.0096470 0.0963757 0.1058645 0.1246550 0.1536585 0.1866322 0.2640186 0.2746753 0.2967809 0.2979206 0.2996697 0.4240951 0.4325421 0.4553932 0.4823928 0.7293372 0.7684277 0.8702096 0.9466565 0.9618018 1.0094417 1.0581458 1.0992467 1.2508773 1.2849495 1.3057989 1.3391002 1.4032320 1.4817870 1.6282961 1.6587432 1.7623157 1.7907016 1.8657201 1.9178318 1.9270139 1.9486220 1.9751912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1539.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 554.921 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.466 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.29167 0.50000 72 MATRIX SIZE 536 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5678392 -3.5677217 -3.5626732 -3.5625623 -3.5570252 -3.5558776 -3.1242789 -3.1241967 -3.1238058 -3.1238000 -3.1233689 -3.1233579 -3.1232881 -3.1232709 -3.1225626 -3.1225413 -0.6098078 -0.5935559 -0.0062393 0.0078288 0.0961383 0.1065756 0.1256491 0.1539837 0.1865782 0.2645871 0.2738628 0.2968881 0.2979050 0.2996920 0.4292024 0.4337078 0.4512574 0.4810967 0.7466898 0.7504789 0.8722989 0.9434055 0.9622272 1.0076498 1.0546959 1.1010040 1.2553674 1.2746063 1.3210872 1.3524378 1.3826027 1.4709149 1.6454960 1.6860572 1.7303785 1.7694350 1.8909271 1.9192399 1.9208034 1.9643003 1.9687236 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 556.483 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.00000 73 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5673861 -3.5672556 -3.5631509 -3.5630191 -3.5569235 -3.5559759 -3.1243022 -3.1242309 -3.1238260 -3.1237840 -3.1233357 -3.1233264 -3.1233172 -3.1232957 -3.1225915 -3.1225690 -0.6224680 -0.5734205 0.0265758 0.0386765 0.0526493 0.1054560 0.1066692 0.1404436 0.1974568 0.2566273 0.2799296 0.2883107 0.2887103 0.2899395 0.4097750 0.4102263 0.4220035 0.4975528 0.7622876 0.7847092 0.8713562 0.9449796 0.9918840 1.0454245 1.1065496 1.1098348 1.1964326 1.2486153 1.3271203 1.3570786 1.4470557 1.4493231 1.6139333 1.6818954 1.7476170 1.7822128 1.8453627 1.8792663 1.9020454 1.9024873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 551 2 allocate phsc 0.0 MB dimensions 551 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2788.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1672.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 557.614 Mflops Seclr4(Backtransform (CPU)) : 0.030 141.680 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.06250 74 MATRIX SIZE 551 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5673899 -3.5672566 -3.5631508 -3.5630185 -3.5569217 -3.5559798 -3.1243089 -3.1242458 -3.1238362 -3.1238128 -3.1233711 -3.1233553 -3.1233306 -3.1232977 -3.1225962 -3.1225580 -0.6220368 -0.5738529 0.0216332 0.0369826 0.0583522 0.1063754 0.1063923 0.1407633 0.1974086 0.2565621 0.2797781 0.2883117 0.2887385 0.2899458 0.4027401 0.4199761 0.4225641 0.4970945 0.7545907 0.7884504 0.8734593 0.9458257 0.9892538 1.0428105 1.1078623 1.1087884 1.1972495 1.2545209 1.3364133 1.3547152 1.3899485 1.5124423 1.5790331 1.7106908 1.7523140 1.7779393 1.8271759 1.8778904 1.9045870 1.9149010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.12500 75 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5673900 -3.5672545 -3.5631504 -3.5630176 -3.5569210 -3.5559783 -3.1243006 -3.1242417 -3.1238340 -3.1238128 -3.1233678 -3.1233460 -3.1233095 -3.1232844 -3.1225765 -3.1225337 -0.6207623 -0.5751295 0.0125909 0.0325057 0.0694523 0.1055864 0.1088775 0.1416439 0.1972832 0.2564331 0.2792437 0.2883308 0.2888854 0.2899709 0.3990165 0.4242249 0.4315647 0.4957656 0.7395295 0.7938879 0.8766411 0.9481856 0.9827542 1.0380209 1.1027400 1.1113217 1.2046806 1.2687258 1.3349510 1.3547679 1.3607382 1.5258194 1.5833311 1.7003557 1.7831493 1.7861968 1.7997391 1.8798586 1.9063094 1.9375932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.18750 76 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5673902 -3.5672546 -3.5631503 -3.5630177 -3.5569209 -3.5559786 -3.1243006 -3.1242422 -3.1238338 -3.1238130 -3.1233706 -3.1233459 -3.1233111 -3.1232835 -3.1225790 -3.1225346 -0.6187043 -0.5771936 0.0038432 0.0262262 0.0812845 0.1044578 0.1121493 0.1428948 0.1970783 0.2563810 0.2781625 0.2883482 0.2890780 0.2900119 0.3992084 0.4268654 0.4432269 0.4935929 0.7241720 0.7978168 0.8758313 0.9514956 0.9750129 1.0356868 1.0898493 1.1162380 1.2233981 1.2809448 1.2988928 1.3488804 1.3940865 1.4827484 1.6466189 1.6683442 1.7371955 1.8024229 1.8609120 1.8871570 1.9026530 1.9580496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.030 142.510 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.33333 0.25000 77 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5673907 -3.5672546 -3.5631503 -3.5630179 -3.5569227 -3.5559781 -3.1243011 -3.1242192 -3.1238377 -3.1238082 -3.1233733 -3.1233658 -3.1233095 -3.1232997 -3.1225651 -3.1225573 -0.6159665 -0.5799405 -0.0034061 0.0191920 0.0922469 0.1032106 0.1155482 0.1442861 0.1968269 0.2565780 0.2764651 0.2883656 0.2892964 0.2900828 0.4032925 0.4302851 0.4530421 0.4906967 0.7123621 0.7982560 0.8710229 0.9547259 0.9681004 1.0356946 1.0734354 1.1221637 1.2512903 1.2702402 1.2907898 1.3430580 1.4318179 1.4555452 1.6161813 1.6874536 1.7283557 1.8272791 1.8828079 1.8927781 1.9059296 1.9621423 1.9785577 1.9904251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.538 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.31250 78 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5673918 -3.5672549 -3.5631496 -3.5630169 -3.5569211 -3.5559791 -3.1242903 -3.1242035 -3.1238370 -3.1238023 -3.1233868 -3.1233668 -3.1233092 -3.1233025 -3.1225574 -3.1225364 -0.6127152 -0.5832033 -0.0087675 0.0123325 0.1014521 0.1020389 0.1186275 0.1456122 0.1965648 0.2571482 0.2743024 0.2883899 0.2894727 0.2901854 0.4107764 0.4341629 0.4589764 0.4873209 0.7068798 0.7916113 0.8680443 0.9562437 0.9630882 1.0343229 1.0571865 1.1286752 1.2660309 1.2847451 1.2864421 1.3279338 1.4460123 1.4688551 1.5846351 1.6432167 1.7923031 1.8394896 1.8519280 1.8807602 1.9132750 1.9541667 1.9678189 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 482.485 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.538 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.33333 0.37500 79 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5673919 -3.5672549 -3.5631496 -3.5630169 -3.5569212 -3.5559791 -3.1242892 -3.1242059 -3.1238345 -3.1238058 -3.1233888 -3.1233680 -3.1233076 -3.1232989 -3.1225599 -3.1225400 -0.6092316 -0.5866996 -0.0122010 0.0064785 0.1011008 0.1082631 0.1211352 0.1466911 0.1963348 0.2580674 0.2719560 0.2884112 0.2895803 0.2902956 0.4206877 0.4379720 0.4596737 0.4839220 0.7092967 0.7767018 0.8709192 0.9542856 0.9601870 1.0308969 1.0435846 1.1351491 1.2776230 1.2814045 1.3071956 1.3203569 1.4326977 1.4933551 1.5782895 1.6176420 1.7859469 1.7998198 1.8729504 1.8841505 1.9404057 1.9547885 1.9704992 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.43750 80 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5673925 -3.5672548 -3.5631488 -3.5630159 -3.5569197 -3.5559802 -3.1242875 -3.1242076 -3.1238288 -3.1238007 -3.1233818 -3.1233747 -3.1233021 -3.1232788 -3.1225645 -3.1225518 -0.6060988 -0.5898417 -0.0139453 0.0024356 0.1004965 0.1123477 0.1228482 0.1473967 0.1961822 0.2591004 0.2699541 0.2884337 0.2896372 0.2903787 0.4313982 0.4409271 0.4554670 0.4812413 0.7192986 0.7574153 0.8769107 0.9494256 0.9589645 1.0281222 1.0344669 1.1402946 1.2746414 1.2905395 1.3027526 1.3526295 1.4062800 1.4897389 1.5951134 1.6291004 1.7329622 1.7616203 1.8823441 1.9292800 1.9478372 1.9766975 1.9803063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.765 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.33333 0.50000 81 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5673922 -3.5672535 -3.5631500 -3.5630162 -3.5569210 -3.5559782 -3.1242965 -3.1242149 -3.1238294 -3.1238204 -3.1233801 -3.1233796 -3.1232854 -3.1232775 -3.1225717 -3.1225502 -0.6046560 -0.5912878 -0.0144399 0.0009666 0.1002936 0.1136849 0.1234768 0.1476388 0.1961256 0.2596051 0.2690986 0.2884365 0.2896452 0.2904151 0.4380635 0.4420659 0.4509497 0.4801996 0.7309579 0.7424094 0.8800870 0.9465506 0.9586847 1.0272397 1.0312332 1.1423227 1.2730536 1.2840905 1.3180589 1.3678982 1.3890060 1.4802480 1.6076530 1.6529901 1.6988360 1.7420489 1.8857914 1.9419395 1.9632586 1.9799790 1.9814091 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 554 allocate HS 2.3 MB allocate Z 12.7 MB allocate spanel 0.5 MB dimensions 554 128 allocate hpanel 0.5 MB dimensions 554 128 allocate spanelus 0.5 MB dimensions 554 128 allocate slen 0.5 MB dimensions 554 128 allocate x2 0.5 MB dimensions 554 128 allocate legendre 7.0 MB dimensions 554 13 128 allocate al,bl (row) 0.2 MB dimensions 554 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 554 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 554 2 allocate phsc 0.0 MB dimensions 554 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1889.238 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1889.238 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 566.772 Mflops Seclr4(Backtransform (CPU)) : 0.020 214.841 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.00000 82 MATRIX SIZE 554 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5669039 -3.5667531 -3.5636604 -3.5635097 -3.5568112 -3.5560859 -3.1242977 -3.1242511 -3.1238492 -3.1237993 -3.1233733 -3.1233512 -3.1233284 -3.1233168 -3.1225930 -3.1225754 -0.6143374 -0.5763756 0.0283129 0.0395381 0.0442028 0.1058334 0.1100328 0.1360365 0.2077955 0.2539378 0.2764417 0.2770003 0.2827996 0.2839745 0.4032511 0.4034136 0.4311555 0.4893580 0.7863164 0.7972901 0.8769582 0.9277834 1.0111772 1.0499528 1.0810995 1.0928453 1.1874060 1.2830424 1.2936324 1.4086426 1.4594954 1.4709130 1.5896656 1.6564908 1.7372159 1.7865292 1.8593101 1.8768427 1.8929898 1.9698604 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.06250 83 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5669029 -3.5667521 -3.5636597 -3.5635081 -3.5568086 -3.5560873 -3.1242942 -3.1242413 -3.1238395 -3.1237904 -3.1233665 -3.1233355 -3.1232935 -3.1232898 -3.1225881 -3.1225526 -0.6139797 -0.5766822 0.0237147 0.0316450 0.0554795 0.1069963 0.1098127 0.1362734 0.2077556 0.2538992 0.2762616 0.2770118 0.2826956 0.2839818 0.3983953 0.4115017 0.4317129 0.4891343 0.7765225 0.8012756 0.8784887 0.9288432 1.0069830 1.0430443 1.0907969 1.0923668 1.1906069 1.2861764 1.3031869 1.4005402 1.4111847 1.5275490 1.5552579 1.6978819 1.7306034 1.7842997 1.8570642 1.8696208 1.8868551 1.9711145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.12500 84 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5669048 -3.5667524 -3.5636597 -3.5635083 -3.5568086 -3.5560873 -3.1242973 -3.1242452 -3.1238391 -3.1238160 -3.1233755 -3.1233529 -3.1233119 -3.1232868 -3.1225750 -3.1225371 -0.6129252 -0.5775948 0.0131056 0.0253031 0.0692449 0.1091852 0.1100201 0.1368971 0.2076164 0.2537944 0.2756315 0.2769836 0.2824079 0.2840138 0.3972015 0.4220306 0.4332942 0.4884274 0.7587134 0.8047358 0.8790199 0.9320158 0.9969069 1.0372205 1.0824613 1.1115227 1.2035331 1.2947376 1.3280589 1.3518325 1.4016933 1.4977552 1.6010065 1.7048851 1.7656386 1.7838565 1.8208405 1.8645634 1.8998294 1.9637839 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.18750 85 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5669055 -3.5667512 -3.5636596 -3.5635083 -3.5568091 -3.5560882 -3.1242903 -3.1242243 -3.1238420 -3.1238098 -3.1233818 -3.1233665 -3.1233140 -3.1232937 -3.1225772 -3.1225459 -0.6112282 -0.5790795 0.0026728 0.0182959 0.0825224 0.1082922 0.1139498 0.1377826 0.2074058 0.2537496 0.2744420 0.2769467 0.2820763 0.2840397 0.3998879 0.4336826 0.4358019 0.4872238 0.7396690 0.8050083 0.8747901 0.9369863 0.9851883 1.0397860 1.0679939 1.1292008 1.2276095 1.3045292 1.3114352 1.3621879 1.3933011 1.4532947 1.6545088 1.6845223 1.7653363 1.7857315 1.8351709 1.8834528 1.9083093 1.9307429 1.9796130 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.25000 86 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5669055 -3.5667512 -3.5636597 -3.5635088 -3.5568102 -3.5560872 -3.1242930 -3.1242246 -3.1238439 -3.1238112 -3.1233833 -3.1233687 -3.1233137 -3.1233004 -3.1225650 -3.1225548 -0.6089821 -0.5810767 -0.0061135 0.0108434 0.0945547 0.1073042 0.1178624 0.1387626 0.2071559 0.2538986 0.2726569 0.2769037 0.2818222 0.2840763 0.4061716 0.4390260 0.4447776 0.4855380 0.7230430 0.7991018 0.8702717 0.9427017 0.9745494 1.0461305 1.0511745 1.1427296 1.2597038 1.2837353 1.3119563 1.3810448 1.4014233 1.4272706 1.6220333 1.7095983 1.7380218 1.8015623 1.8757684 1.8758300 1.9027877 1.9114547 1.9606609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.31250 87 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5669056 -3.5667512 -3.5636608 -3.5635078 -3.5568093 -3.5560874 -3.1242907 -3.1242245 -3.1238438 -3.1238292 -3.1233912 -3.1233792 -3.1233128 -3.1233002 -3.1225611 -3.1225416 -0.6063319 -0.5834796 -0.0128780 0.0038225 0.1047679 0.1063733 0.1211289 0.1396948 0.2068988 0.2543465 0.2704489 0.2768682 0.2816748 0.2840988 0.4153764 0.4426401 0.4532927 0.4834484 0.7116733 0.7848654 0.8715298 0.9475043 0.9662854 1.0352009 1.0492785 1.1511546 1.2763344 1.2965758 1.3089356 1.3612476 1.4261559 1.4423226 1.5852402 1.6577022 1.7688857 1.8156038 1.8270427 1.8694581 1.8891283 1.9442027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.37500 88 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5669061 -3.5667512 -3.5636596 -3.5635072 -3.5568082 -3.5560887 -3.1242897 -3.1242242 -3.1238352 -3.1238048 -3.1233953 -3.1233652 -3.1233067 -3.1232875 -3.1225673 -3.1225581 -0.6035121 -0.5860915 -0.0175293 -0.0019633 0.1056237 0.1127257 0.1233310 0.1404516 0.2066880 0.2551085 0.2681320 0.2768425 0.2816093 0.2841152 0.4264136 0.4461603 0.4572762 0.4812206 0.7076718 0.7652851 0.8782614 0.9494077 0.9607847 1.0221556 1.0477350 1.1544308 1.2861233 1.3024532 1.3352346 1.3436283 1.4268522 1.4782714 1.5647062 1.6171387 1.7563763 1.7669689 1.8022215 1.8765671 1.9313138 1.9814552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.642 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.43750 89 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5669073 -3.5667514 -3.5636592 -3.5635068 -3.5568076 -3.5560891 -3.1242844 -3.1242229 -3.1238365 -3.1238199 -3.1233904 -3.1233879 -3.1233016 -3.1232793 -3.1225666 -3.1225601 -0.6009903 -0.5884746 -0.0201688 -0.0058135 0.1051383 0.1181097 0.1242454 0.1409391 0.2065381 0.2559550 0.2662165 0.2768238 0.2815875 0.2841268 0.4377164 0.4488594 0.4558256 0.4793731 0.7116412 0.7452942 0.8862974 0.9478597 0.9578347 1.0135446 1.0452668 1.1540924 1.2986173 1.3022423 1.3361508 1.3704083 1.4118529 1.4924717 1.5677485 1.6069319 1.7019630 1.7350533 1.8002131 1.8700110 1.9932630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 583.200 Mflops Seclr4(Backtransform (CPU)) : 0.040 98.415 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.37500 0.50000 90 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5669070 -3.5667501 -3.5636592 -3.5635069 -3.5568088 -3.5560870 -3.1242859 -3.1242200 -3.1238326 -3.1238223 -3.1233884 -3.1233855 -3.1232807 -3.1232792 -3.1225726 -3.1225514 -0.5998305 -0.5895859 -0.0210090 -0.0071739 0.1049775 0.1202443 0.1242438 0.1411066 0.2064903 0.2563723 0.2654198 0.2768150 0.2815801 0.2841399 0.4452961 0.4499004 0.4516438 0.4786364 0.7184459 0.7328976 0.8901158 0.9462575 0.9569423 1.0105178 1.0443808 1.1533668 1.2993696 1.3055392 1.3407415 1.3874057 1.3984290 1.4881674 1.5747341 1.6219281 1.6691859 1.7181716 1.8018196 1.8671842 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 552 2 allocate phsc 0.0 MB dimensions 552 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1868.851 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1681.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 590.164 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.656 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.00000 91 MATRIX SIZE 552 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5663894 -3.5662226 -3.5641946 -3.5640295 -3.5566930 -3.5562024 -3.1242861 -3.1242559 -3.1238516 -3.1237989 -3.1233818 -3.1233575 -3.1233219 -3.1233106 -3.1225862 -3.1225783 -0.6062980 -0.5803964 0.0230328 0.0295083 0.0589250 0.1029944 0.1138138 0.1314715 0.2187305 0.2532163 0.2653774 0.2706517 0.2785798 0.2799593 0.3986102 0.3987407 0.4408270 0.4803986 0.8079880 0.8107038 0.8812855 0.9099813 1.0287300 1.0427380 1.0596770 1.0789011 1.1863336 1.2620280 1.3393088 1.4631016 1.4758826 1.4944799 1.5654297 1.6259757 1.6643833 1.7483672 1.8918681 1.9053920 1.9392140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1512.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 583.772 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.937 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.06250 92 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5663891 -3.5662221 -3.5641942 -3.5640285 -3.5566921 -3.5562035 -3.1242851 -3.1242344 -3.1238498 -3.1237909 -3.1233941 -3.1233566 -3.1233118 -3.1233082 -3.1226012 -3.1225733 -0.6060268 -0.5805766 0.0197609 0.0253793 0.0647036 0.1045275 0.1136499 0.1316129 0.2186881 0.2531946 0.2653662 0.2705683 0.2783046 0.2798831 0.3960689 0.4048238 0.4413196 0.4803657 0.7970755 0.8140541 0.8814615 0.9108384 1.0231547 1.0368849 1.0747523 1.0755516 1.1920470 1.2717454 1.3410494 1.4217433 1.4641421 1.5219534 1.5543430 1.6629468 1.6712606 1.7425662 1.8888332 1.9099955 1.9104747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.12500 93 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5663881 -3.5662214 -3.5641947 -3.5640283 -3.5566903 -3.5562020 -3.1242836 -3.1242425 -3.1238421 -3.1238049 -3.1233721 -3.1233643 -3.1233024 -3.1232844 -3.1225716 -3.1225348 -0.6052284 -0.5811152 0.0108691 0.0185600 0.0761880 0.1084799 0.1132029 0.1320017 0.2185574 0.2531432 0.2653235 0.2702800 0.2775617 0.2796959 0.3972629 0.4139072 0.4427512 0.4802480 0.7780879 0.8137297 0.8787605 0.9140705 1.0102335 1.0383471 1.0648255 1.0990928 1.2100059 1.2969019 1.3456753 1.3693921 1.4517068 1.4781689 1.6107910 1.6718390 1.7167558 1.7476556 1.8544738 1.8807324 1.9232403 1.9762448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.570 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.18750 94 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5663889 -3.5662207 -3.5641953 -3.5640287 -3.5566919 -3.5562030 -3.1242820 -3.1242379 -3.1238451 -3.1238007 -3.1233944 -3.1233743 -3.1232966 -3.1232902 -3.1225652 -3.1225478 -0.6039517 -0.5820049 0.0006950 0.0109232 0.0884837 0.1125593 0.1135588 0.1325376 0.2183565 0.2531275 0.2652441 0.2696528 0.2765690 0.2794006 0.4021451 0.4249325 0.4449813 0.4799606 0.7565574 0.8076304 0.8740304 0.9198844 0.9954754 1.0489696 1.0492097 1.1227006 1.2384422 1.3261917 1.3313408 1.3508767 1.4249227 1.4523525 1.6313372 1.6938046 1.7249377 1.7940815 1.8132239 1.8689984 1.9136755 1.9299710 1.9666728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.040 105.427 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.25000 95 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5663897 -3.5662214 -3.5641952 -3.5640276 -3.5566923 -3.5562026 -3.1242793 -3.1242277 -3.1238463 -3.1238334 -3.1233943 -3.1233854 -3.1233151 -3.1232987 -3.1225617 -3.1225563 -0.6022760 -0.5832234 -0.0084601 0.0030329 0.0999449 0.1118446 0.1186059 0.1331322 0.2181189 0.2532566 0.2651495 0.2685440 0.2756476 0.2790741 0.4102488 0.4365201 0.4478079 0.4794259 0.7362470 0.7934493 0.8737478 0.9272096 0.9819572 1.0318807 1.0614567 1.1407161 1.2737995 1.2979990 1.3471232 1.3711669 1.4083712 1.4365020 1.6116112 1.6931598 1.7341629 1.7845409 1.8489843 1.8514141 1.8604378 1.9235797 1.9827372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.31250 96 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5663899 -3.5662213 -3.5641943 -3.5640272 -3.5566907 -3.5562027 -3.1242791 -3.1242296 -3.1238407 -3.1238299 -3.1233873 -3.1233841 -3.1233051 -3.1232955 -3.1225607 -3.1225407 -0.6003207 -0.5847216 -0.0158382 -0.0042017 0.1097676 0.1111735 0.1228306 0.1336925 0.2178878 0.2536011 0.2650628 0.2669426 0.2750332 0.2787530 0.4207034 0.4468304 0.4509345 0.4786148 0.7199778 0.7733976 0.8794555 0.9346053 0.9711128 1.0162748 1.0674036 1.1493740 1.2887261 1.3132929 1.3354996 1.4082130 1.4136892 1.4265956 1.5800739 1.6774817 1.6958326 1.7857727 1.8010490 1.8287341 1.8879293 1.9880874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.709 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.37500 97 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5663903 -3.5662215 -3.5641943 -3.5640273 -3.5566909 -3.5562042 -3.1242790 -3.1242308 -3.1238394 -3.1238309 -3.1234002 -3.1233861 -3.1233058 -3.1233011 -3.1225680 -3.1225618 -0.5982661 -0.5863889 -0.0211383 -0.0100122 0.1106235 0.1174912 0.1257170 0.1341415 0.2176868 0.2541580 0.2649889 0.2651216 0.2747066 0.2784823 0.4322326 0.4537631 0.4539134 0.4775960 0.7100825 0.7519872 0.8885674 0.9401983 0.9634729 1.0038353 1.0657798 1.1482871 1.2972235 1.3300605 1.3542921 1.3992969 1.4293965 1.4550342 1.5537491 1.6283132 1.6998973 1.7258256 1.7610621 1.8129505 1.9621308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 586.446 Mflops Seclr4(Backtransform (CPU)) : 0.020 197.560 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.43750 98 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5663903 -3.5662214 -3.5641940 -3.5640266 -3.5566901 -3.5562042 -3.1242771 -3.1242303 -3.1238346 -3.1238292 -3.1233991 -3.1233849 -3.1232976 -3.1232835 -3.1225669 -3.1225622 -0.5964500 -0.5879461 -0.0242828 -0.0137903 0.1102704 0.1228756 0.1269139 0.1344337 0.2175553 0.2547862 0.2635831 0.2649466 0.2745703 0.2783087 0.4431533 0.4556020 0.4561729 0.4766556 0.7079440 0.7331885 0.8975240 0.9424996 0.9590654 0.9957750 1.0618279 1.1426093 1.3124788 1.3341800 1.3891167 1.3917490 1.4244521 1.4844792 1.5448594 1.5988798 1.6724085 1.6988889 1.7300477 1.8022708 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.020 196.830 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.41667 0.50000 99 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5663894 -3.5662203 -3.5641933 -3.5640267 -3.5566907 -3.5562041 -3.1242714 -3.1242251 -3.1238195 -3.1238056 -3.1233827 -3.1233740 -3.1232896 -3.1232803 -3.1225760 -3.1225751 -0.5956200 -0.5886845 -0.0253173 -0.0151040 0.1101535 0.1254966 0.1265176 0.1345362 0.2175117 0.2550995 0.2629491 0.2649357 0.2745329 0.2782458 0.4504530 0.4528568 0.4570365 0.4762527 0.7105150 0.7232852 0.9015399 0.9426302 0.9576488 0.9929749 1.0601403 1.1396015 1.3188852 1.3402131 1.3853216 1.4101942 1.4167308 1.4901751 1.5460397 1.5995663 1.6422822 1.6929578 1.7228400 1.7982363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1386.458 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 583.772 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.646 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.00000 0.45833 0.00000 100 MATRIX SIZE 550 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5658514 -3.5656746 -3.5647451 -3.5645687 -3.5565696 -3.5563230 -3.1242726 -3.1242473 -3.1238540 -3.1238519 -3.1233865 -3.1233856 -3.1233085 -3.1232979 -3.1225861 -3.1225825 -0.5986418 -0.5855052 0.0199007 0.0228825 0.0734092 0.0964178 0.1179317 0.1268622 0.2301112 0.2535960 0.2547301 0.2640492 0.2766610 0.2772893 0.3959182 0.3960028 0.4508223 0.4708408 0.8230552 0.8241446 0.8834620 0.8947145 1.0356218 1.0435662 1.0438035 1.0670558 1.1941069 1.2337072 1.4062846 1.4835296 1.5183797 1.5213561 1.5451917 1.5826971 1.6092264 1.6860985 1.9197656 1.9531651 1.9837639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 552 2 allocate phsc 0.0 MB dimensions 552 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.120 1401.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 590.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.484 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.06250 101 MATRIX SIZE 552 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5658517 -3.5656749 -3.5647444 -3.5645694 -3.5565703 -3.5563234 -3.1242720 -3.1242415 -3.1238530 -3.1238313 -3.1233963 -3.1233772 -3.1233207 -3.1233052 -3.1225914 -3.1225792 -0.5984690 -0.5855609 0.0170032 0.0198229 0.0772117 0.0984617 0.1178346 0.1269152 0.2300673 0.2535612 0.2547175 0.2640171 0.2763416 0.2771377 0.3956233 0.4000011 0.4512213 0.4709794 0.8144971 0.8237731 0.8822126 0.8948864 1.0357774 1.0373352 1.0569280 1.0623000 1.2019202 1.2433660 1.4067432 1.4410519 1.4913442 1.5312337 1.5565175 1.6063640 1.6407281 1.6846309 1.9115743 1.9484706 1.9528209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 551 2 allocate phsc 0.0 MB dimensions 551 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1858.713 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1672.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 586.962 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.521 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.12500 102 MATRIX SIZE 551 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5658519 -3.5656762 -3.5647442 -3.5645690 -3.5565690 -3.5563234 -3.1242826 -3.1242663 -3.1238538 -3.1238396 -3.1233924 -3.1233841 -3.1233080 -3.1233034 -3.1225770 -3.1225623 -0.5979632 -0.5857317 0.0093016 0.0131093 0.0860820 0.1036815 0.1175722 0.1270697 0.2299472 0.2534840 0.2546931 0.2639137 0.2754775 0.2766908 0.3990240 0.4073474 0.4523912 0.4713639 0.7963708 0.8170955 0.8788667 0.8973647 1.0229402 1.0467167 1.0494359 1.0803674 1.2236625 1.2683449 1.3882983 1.4055134 1.4469694 1.5231989 1.5717041 1.6538890 1.6701332 1.7179035 1.8875433 1.8900963 1.9402478 1.9515694 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.121 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.18750 103 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5658506 -3.5656742 -3.5647444 -3.5645693 -3.5565693 -3.5563229 -3.1242835 -3.1242534 -3.1238500 -3.1238363 -3.1233816 -3.1233752 -3.1232980 -3.1232949 -3.1225709 -3.1225583 -0.5971640 -0.5860291 -0.0001331 0.0049742 0.0965109 0.1103149 0.1171995 0.1272855 0.2297725 0.2533736 0.2546944 0.2637095 0.2742361 0.2760124 0.4058498 0.4172941 0.4541998 0.4719052 0.7739265 0.8025007 0.8781123 0.9030102 1.0063774 1.0325913 1.0646281 1.1049501 1.2551736 1.3025887 1.3448554 1.3825234 1.4320731 1.5113954 1.5748678 1.6443306 1.7342526 1.7879164 1.8236269 1.8615866 1.8846401 1.9055671 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.25000 104 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5658506 -3.5656743 -3.5647444 -3.5645680 -3.5565693 -3.5563219 -3.1242709 -3.1242489 -3.1238489 -3.1238348 -3.1233825 -3.1233783 -3.1232974 -3.1232914 -3.1225678 -3.1225352 -0.5961337 -0.5864663 -0.0091357 -0.0033118 0.1065651 0.1167790 0.1169007 0.1275194 0.2295660 0.2532415 0.2547638 0.2633455 0.2728706 0.2752424 0.4154200 0.4286993 0.4564423 0.4724429 0.7512733 0.7818753 0.8825861 0.9108842 0.9909250 1.0155274 1.0809233 1.1242773 1.2928216 1.3152494 1.3423507 1.3531943 1.4386961 1.4962118 1.5720437 1.6265541 1.7607821 1.7931924 1.8189103 1.8274106 1.8502681 1.8934087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.31250 105 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5658521 -3.5656748 -3.5647439 -3.5645679 -3.5565691 -3.5563240 -3.1242769 -3.1242490 -3.1238587 -3.1238421 -3.1233998 -3.1233877 -3.1233087 -3.1233023 -3.1225763 -3.1225657 -0.5949599 -0.5870463 -0.0167054 -0.0107319 0.1152447 0.1163769 0.1225087 0.1277309 0.2293578 0.2531057 0.2549556 0.2627496 0.2716456 0.2744777 0.4266664 0.4399876 0.4588492 0.4728373 0.7313176 0.7593730 0.8909308 0.9197864 0.9781421 1.0004945 1.0883249 1.1327257 1.3045684 1.3341613 1.3378442 1.3852613 1.4501129 1.4789488 1.5575510 1.6173856 1.7009470 1.7557599 1.7826227 1.7927301 1.9098226 1.9625307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.37500 106 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5658512 -3.5656746 -3.5647438 -3.5645680 -3.5565693 -3.5563239 -3.1242762 -3.1242464 -3.1238603 -3.1238196 -3.1233904 -3.1233872 -3.1233056 -3.1232954 -3.1225807 -3.1225649 -0.5937610 -0.5877402 -0.0223349 -0.0165555 0.1160515 0.1220045 0.1265822 0.1279013 0.2291833 0.2529991 0.2552682 0.2619787 0.2707588 0.2738448 0.4381010 0.4491866 0.4610727 0.4730095 0.7164921 0.7385112 0.9009580 0.9280398 0.9688015 0.9888256 1.0858643 1.1297250 1.3118726 1.3383965 1.3767966 1.4285586 1.4580236 1.4643553 1.5353691 1.6178377 1.6468420 1.6967107 1.7445298 1.7663473 1.9902876 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 133.171 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.43750 107 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5658514 -3.5656745 -3.5647448 -3.5645679 -3.5565696 -3.5563239 -3.1242811 -3.1242518 -3.1238610 -3.1238170 -3.1233995 -3.1233905 -3.1233022 -3.1232926 -3.1225833 -3.1225657 -0.5927327 -0.5884309 -0.0257740 -0.0202702 0.1158389 0.1265542 0.1280084 0.1287569 0.2290679 0.2529259 0.2556170 0.2612332 0.2702620 0.2734182 0.4477970 0.4542171 0.4627032 0.4729897 0.7087507 0.7222965 0.9098155 0.9336002 0.9631839 0.9814165 1.0799386 1.1221399 1.3264783 1.3480928 1.4157488 1.4429090 1.4655026 1.4673650 1.5205676 1.6058526 1.6207615 1.6456185 1.7136047 1.7498682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 586.563 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.152 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.45833 0.50000 108 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5658513 -3.5656738 -3.5647445 -3.5645679 -3.5565701 -3.5563242 -3.1242875 -3.1242664 -3.1238615 -3.1238589 -3.1233992 -3.1233883 -3.1233006 -3.1232919 -3.1225948 -3.1225927 -0.5922723 -0.5887723 -0.0269268 -0.0215474 0.1157678 0.1280450 0.1287894 0.1287940 0.2290281 0.2529014 0.2557845 0.2609034 0.2701078 0.2732652 0.4533992 0.4539877 0.4633129 0.4729409 0.7075870 0.7149881 0.9135799 0.9353915 0.9613201 0.9788606 1.0771899 1.1183959 1.3335164 1.3549382 1.4344692 1.4350874 1.4662338 1.4804545 1.5178416 1.5927578 1.6190324 1.6220338 1.7018710 1.7439561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1512.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 672.222 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.50000 0.00000 109 MATRIX SIZE 550 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5653002 -3.5653002 -3.5651206 -3.5651206 -3.5564461 -3.5564461 -3.1242600 -3.1242600 -3.1238535 -3.1238535 -3.1233878 -3.1233878 -3.1233037 -3.1233037 -3.1225849 -3.1225849 -0.5916372 -0.5916372 0.0197295 0.0197295 0.0862793 0.0862793 0.1223118 0.1223118 0.2417833 0.2417833 0.2584681 0.2584681 0.2762159 0.2762159 0.3950708 0.3950708 0.4609032 0.4609032 0.8295975 0.8295975 0.8859338 0.8859338 1.0353762 1.0353762 1.0558709 1.0558709 1.2104083 1.2104083 1.4695084 1.4695084 1.5293611 1.5293611 1.5461298 1.5461298 1.6268927 1.6268927 1.9481962 1.9481962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 554 allocate HS 2.3 MB allocate Z 12.7 MB allocate spanel 0.5 MB dimensions 554 128 allocate hpanel 0.5 MB dimensions 554 128 allocate spanelus 0.5 MB dimensions 554 128 allocate slen 0.5 MB dimensions 554 128 allocate x2 0.5 MB dimensions 554 128 allocate legendre 7.0 MB dimensions 554 13 128 allocate al,bl (row) 0.2 MB dimensions 554 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 554 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 554 2 allocate phsc 0.0 MB dimensions 554 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1889.238 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1700.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 666.790 Mflops Seclr4(Backtransform (CPU)) : 0.020 214.841 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.50000 0.06250 110 MATRIX SIZE 554 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5653008 -3.5653008 -3.5651215 -3.5651215 -3.5564467 -3.5564467 -3.1242610 -3.1242610 -3.1238545 -3.1238545 -3.1233907 -3.1233907 -3.1233223 -3.1233223 -3.1225850 -3.1225850 -0.5915742 -0.5915742 0.0169211 0.0169211 0.0890308 0.0890308 0.1222849 0.1222849 0.2417373 0.2417373 0.2584530 0.2584530 0.2759583 0.2759583 0.3969445 0.3969445 0.4611838 0.4611838 0.8248441 0.8248441 0.8848958 0.8848958 1.0428776 1.0428776 1.0499913 1.0499913 1.2195258 1.2195258 1.4534035 1.4534035 1.4980180 1.4980180 1.5870929 1.5870929 1.6366206 1.6366206 1.9396947 1.9396947 1.9846896 1.9846896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1512.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 672.222 Mflops Seclr4(Backtransform (CPU)) : 0.040 105.875 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.50000 0.12500 111 MATRIX SIZE 550 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5653005 -3.5653005 -3.5651213 -3.5651213 -3.5564460 -3.5564460 -3.1242618 -3.1242618 -3.1238544 -3.1238544 -3.1233869 -3.1233869 -3.1233040 -3.1233040 -3.1225606 -3.1225606 -0.5913934 -0.5913934 0.0099218 0.0099218 0.0958684 0.0958684 0.1222241 0.1222241 0.2416419 0.2416419 0.2584207 0.2584207 0.2752481 0.2752481 0.4023933 0.4023933 0.4620093 0.4620093 0.8108131 0.8108131 0.8847587 0.8847587 1.0357290 1.0357290 1.0616244 1.0616244 1.2435242 1.2435242 1.4086315 1.4086315 1.4926130 1.4926130 1.5949355 1.5949355 1.6893769 1.6893769 1.9143951 1.9143951 1.9202011 1.9202011 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 672.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.500 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.50000 0.18750 112 MATRIX SIZE 550 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5653005 -3.5653005 -3.5651214 -3.5651214 -3.5564462 -3.5564462 -3.1242614 -3.1242614 -3.1238527 -3.1238527 -3.1233908 -3.1233908 -3.1233065 -3.1233065 -3.1225614 -3.1225614 -0.5911231 -0.5911231 0.0011985 0.0011985 0.1043243 0.1043243 0.1221335 0.1221335 0.2414930 0.2414930 0.2583650 0.2583650 0.2742030 0.2742030 0.4109068 0.4109068 0.4632451 0.4632451 0.7901488 0.7901488 0.8883983 0.8883983 1.0185487 1.0185487 1.0841345 1.0841345 1.2768814 1.2768814 1.3654154 1.3654154 1.4959020 1.4959020 1.5829800 1.5829800 1.7597561 1.7597561 1.8539618 1.8539618 1.8784921 1.8784921 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 669.767 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.50000 0.25000 113 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5652985 -3.5652985 -3.5651194 -3.5651194 -3.5564454 -3.5564454 -3.1242435 -3.1242435 -3.1238227 -3.1238227 -3.1233688 -3.1233688 -3.1232854 -3.1232854 -3.1225548 -3.1225548 -0.5908027 -0.5908027 -0.0074692 -0.0074692 0.1126575 0.1126575 0.1220381 0.1220381 0.2413306 0.2413306 0.2583114 0.2583114 0.2730176 0.2730176 0.4216101 0.4216101 0.4647256 0.4647256 0.7670228 0.7670228 0.8955077 0.8955077 1.0019714 1.0019714 1.1027471 1.1027471 1.3159509 1.3159509 1.3347578 1.3347578 1.5012918 1.5012918 1.5656491 1.5656491 1.7891797 1.7891797 1.8066734 1.8066734 1.8668230 1.8668230 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 670.788 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.50000 0.31250 114 MATRIX SIZE 544 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5652990 -3.5652990 -3.5651201 -3.5651201 -3.5564458 -3.5564458 -3.1242692 -3.1242692 -3.1238328 -3.1238328 -3.1233808 -3.1233808 -3.1232951 -3.1232951 -3.1225745 -3.1225745 -0.5904815 -0.5904815 -0.0150179 -0.0150179 0.1198362 0.1198362 0.1219280 0.1219280 0.2411564 0.2411564 0.2582409 0.2582409 0.2718616 0.2718616 0.4331653 0.4331653 0.4662088 0.4662088 0.7448360 0.7448360 0.9047741 0.9047741 0.9878407 0.9878407 1.1108464 1.1108464 1.3223409 1.3223409 1.3584259 1.3584259 1.5053406 1.5053406 1.5479692 1.5479692 1.7272416 1.7272416 1.7782601 1.7782601 1.9353456 1.9353456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 657.662 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.50000 0.37500 115 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5652998 -3.5652998 -3.5651205 -3.5651205 -3.5564466 -3.5564466 -3.1242756 -3.1242756 -3.1238607 -3.1238607 -3.1233949 -3.1233949 -3.1233053 -3.1233053 -3.1225819 -3.1225819 -0.5902092 -0.5902092 -0.0207974 -0.0207974 0.1218368 0.1218368 0.1252853 0.1252853 0.2410066 0.2410066 0.2581769 0.2581769 0.2709041 0.2709041 0.4438439 0.4438439 0.4674760 0.4674760 0.7262847 0.7262847 0.9144893 0.9144893 0.9771697 0.9771697 1.1076912 1.1076912 1.3275669 1.3275669 1.4019128 1.4019128 1.5002740 1.5002740 1.5388534 1.5388534 1.6700832 1.6700832 1.7441899 1.7441899 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 678.214 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.00000 0.50000 0.43750 116 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5653000 -3.5653000 -3.5651205 -3.5651205 -3.5564466 -3.5564466 -3.1242762 -3.1242762 -3.1238620 -3.1238620 -3.1233961 -3.1233961 -3.1233020 -3.1233020 -3.1225844 -3.1225844 -0.5900262 -0.5900262 -0.0244104 -0.0244104 0.1217770 0.1217770 0.1286720 0.1286720 0.2409106 0.2409106 0.2581366 0.2581366 0.2702728 0.2702728 0.4515556 0.4515556 0.4683322 0.4683322 0.7137973 0.7137973 0.9222409 0.9222409 0.9705621 0.9705621 1.1003266 1.1003266 1.3406252 1.3406252 1.4411083 1.4411083 1.4864252 1.4864252 1.5402323 1.5402323 1.6227668 1.6227668 1.7200712 1.7200712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 657.662 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.00000 0.50000 0.50000 117 MATRIX SIZE 546 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5652999 -3.5652999 -3.5651199 -3.5651199 -3.5564469 -3.5564469 -3.1242769 -3.1242769 -3.1238611 -3.1238611 -3.1233957 -3.1233957 -3.1232968 -3.1232968 -3.1225941 -3.1225941 -0.5899618 -0.5899618 -0.0256382 -0.0256382 0.1217582 0.1217582 0.1298172 0.1298172 0.2408812 0.2408812 0.2581216 0.2581216 0.2700489 0.2700489 0.4543949 0.4543949 0.4686329 0.4686329 0.7093617 0.7093617 0.9252766 0.9252766 0.9683254 0.9683254 1.0967857 1.0967857 1.3475753 1.3475753 1.4599563 1.4599563 1.4791350 1.4791350 1.5419894 1.5419894 1.6012222 1.6012222 1.7112923 1.7112923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 553 allocate HS 2.3 MB allocate Z 12.7 MB allocate spanel 0.5 MB dimensions 553 128 allocate hpanel 0.5 MB dimensions 553 128 allocate spanelus 0.5 MB dimensions 553 128 allocate slen 0.5 MB dimensions 553 128 allocate x2 0.5 MB dimensions 553 128 allocate legendre 7.0 MB dimensions 553 13 128 allocate al,bl (row) 0.2 MB dimensions 553 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 553 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 553 2 allocate phsc 0.0 MB dimensions 553 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1879.026 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1691.124 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 578.162 Mflops Seclr4(Backtransform (CPU)) : 0.020 214.066 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.00000 118 MATRIX SIZE 553 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5694401 -3.5692626 -3.5611060 -3.5609339 -3.5573886 -3.5555398 -3.1243507 -3.1242845 -3.1238339 -3.1238016 -3.1233458 -3.1233419 -3.1233009 -3.1232974 -3.1226044 -3.1225647 -0.6598922 -0.5699773 -0.0367109 0.0803596 0.0923301 0.0963955 0.1539668 0.1545726 0.1585382 0.2853128 0.2877724 0.3290533 0.3371110 0.3419362 0.3814066 0.4323573 0.5146895 0.5234971 0.6055619 0.7399023 0.8054982 0.8896353 0.8975314 0.9217205 1.2800876 1.2978987 1.3521775 1.3528051 1.3705825 1.3856766 1.3882862 1.4351946 1.4726441 1.5013548 1.5866949 1.5875397 1.7027647 1.7335592 1.8650129 1.9694548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 551 2 allocate phsc 0.0 MB dimensions 551 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5576.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1520.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 571.912 Mflops Seclr4(Backtransform (CPU)) : 0.020 216.316 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.06250 119 MATRIX SIZE 551 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694398 -3.5692619 -3.5611048 -3.5609317 -3.5573891 -3.5555397 -3.1243467 -3.1242828 -3.1238103 -3.1237637 -3.1233681 -3.1233557 -3.1232975 -3.1232908 -3.1226048 -3.1225742 -0.6592295 -0.5709382 -0.0355976 0.0791299 0.0920017 0.0957333 0.1539625 0.1555284 0.1594312 0.2854496 0.2883108 0.3290516 0.3375058 0.3422356 0.3814902 0.4286770 0.5150202 0.5216507 0.6098832 0.7406795 0.8057206 0.8919619 0.9000104 0.9203667 1.2601329 1.2927842 1.3327925 1.3565156 1.3677010 1.3769292 1.4125144 1.4488915 1.4726585 1.4986004 1.5951239 1.6014146 1.7082751 1.7415690 1.8565700 1.9699154 1.9925348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 552 2 allocate phsc 0.0 MB dimensions 552 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5606.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1529.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 575.031 Mflops Seclr4(Backtransform (CPU)) : 0.030 144.734 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.12500 120 MATRIX SIZE 552 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694404 -3.5692621 -3.5611048 -3.5609318 -3.5573898 -3.5555359 -3.1243539 -3.1242788 -3.1238096 -3.1237676 -3.1233688 -3.1233641 -3.1232953 -3.1232929 -3.1225884 -3.1225653 -0.6572641 -0.5737498 -0.0323161 0.0755978 0.0910263 0.0939480 0.1539305 0.1581427 0.1618649 0.2858611 0.2898251 0.3290443 0.3387021 0.3431192 0.3817183 0.4196458 0.5142621 0.5164206 0.6227386 0.7429376 0.8063780 0.8970701 0.9071057 0.9182695 1.2153104 1.2749711 1.3183879 1.3506373 1.3539127 1.3722260 1.4374341 1.4766383 1.4778051 1.5010659 1.6175424 1.6372331 1.7260785 1.7572043 1.8421674 1.9389357 1.9621078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 559.546 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.18750 121 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694401 -3.5692617 -3.5611044 -3.5609308 -3.5573890 -3.5555351 -3.1243496 -3.1242439 -3.1238064 -3.1237677 -3.1233547 -3.1233396 -3.1232948 -3.1232827 -3.1225811 -3.1225411 -0.6540679 -0.5782021 -0.0270366 0.0701407 0.0895164 0.0915116 0.1539173 0.1618329 0.1652915 0.2864483 0.2920241 0.3290522 0.3406981 0.3445209 0.3821203 0.4088079 0.5086498 0.5104747 0.6428989 0.7464944 0.8074360 0.8971418 0.9178451 0.9234030 1.1654350 1.2474378 1.3065764 1.3192836 1.3406636 1.3926826 1.4531256 1.4766288 1.4915540 1.5363227 1.6511606 1.6831898 1.7543649 1.7624476 1.8458843 1.8823009 1.9313967 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.030 143.562 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.25000 122 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694400 -3.5692616 -3.5611043 -3.5609301 -3.5573882 -3.5555355 -3.1243496 -3.1242427 -3.1237996 -3.1237663 -3.1233404 -3.1233319 -3.1232918 -3.1232769 -3.1225767 -3.1225469 -0.6497761 -0.5839613 -0.0200397 0.0631124 0.0877074 0.0889133 0.1539229 0.1659169 0.1690776 0.2871365 0.2944505 0.3290396 0.3434140 0.3463051 0.3827050 0.3986476 0.4994963 0.5040212 0.6677784 0.7509563 0.8088482 0.8902976 0.9307251 0.9376325 1.1177890 1.2190313 1.2840282 1.2855327 1.3370324 1.4189969 1.4569335 1.4825274 1.5133657 1.5695831 1.6868700 1.7315734 1.7443301 1.8047478 1.8308573 1.8587249 1.9135818 1.9780547 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.979 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.31250 123 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694398 -3.5692606 -3.5611038 -3.5609305 -3.5573866 -3.5555352 -3.1243447 -3.1242311 -3.1237915 -3.1237660 -3.1233152 -3.1233094 -3.1232887 -3.1232849 -3.1225568 -3.1225443 -0.6446233 -0.5905656 -0.0117076 0.0548633 0.0859106 0.0865567 0.1539284 0.1697764 0.1726505 0.2878349 0.2966640 0.3290321 0.3466121 0.3482271 0.3834626 0.3904424 0.4902750 0.4964385 0.6944019 0.7556015 0.8105180 0.8818824 0.9438318 0.9551585 1.0754288 1.1950735 1.2535094 1.2555832 1.3384277 1.4482349 1.4539831 1.4980618 1.5421485 1.5914284 1.6957388 1.7506680 1.7625493 1.8106611 1.8165372 1.8914880 1.9152294 1.9394443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1423.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 579.966 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.628 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.37500 124 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694391 -3.5692604 -3.5611031 -3.5609306 -3.5573866 -3.5555338 -3.1243453 -3.1242288 -3.1237855 -3.1237655 -3.1232987 -3.1232962 -3.1232833 -3.1232766 -3.1225633 -3.1225324 -0.6390523 -0.5973552 -0.0026064 0.0458764 0.0844197 0.0847058 0.1539416 0.1729082 0.1755409 0.2884417 0.2983026 0.3290233 0.3497635 0.3499927 0.3842817 0.3846649 0.4823062 0.4894060 0.7196904 0.7591403 0.8122273 0.8743763 0.9550834 0.9722851 1.0408025 1.1795055 1.2262467 1.2273052 1.3405450 1.4517026 1.4774053 1.5168744 1.5757609 1.5976123 1.6900768 1.7160526 1.7787251 1.8105950 1.8559687 1.8660908 1.9645418 1.9719911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1548.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 573.534 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.975 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.43750 125 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694381 -3.5692599 -3.5611032 -3.5609308 -3.5573876 -3.5555326 -3.1243485 -3.1242254 -3.1237777 -3.1237592 -3.1232979 -3.1232937 -3.1232823 -3.1232797 -3.1225833 -3.1225160 -0.6340464 -0.6031693 0.0061198 0.0372379 0.0834389 0.0835349 0.1539480 0.1749418 0.1774095 0.2888539 0.2992642 0.3290160 0.3512430 0.3521259 0.3813336 0.3849751 0.4768601 0.4844245 0.7403570 0.7595356 0.8135877 0.8691901 0.9628204 0.9853278 1.0169669 1.1749287 1.2031104 1.2072118 1.3420366 1.4506704 1.5016682 1.5374035 1.5868585 1.6088461 1.6819612 1.6984372 1.7465406 1.8108189 1.8651906 1.9237040 1.9693959 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1399.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 570.336 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.698 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.04167 0.50000 126 MATRIX SIZE 536 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5694378 -3.5692607 -3.5611024 -3.5609304 -3.5573894 -3.5555324 -3.1243386 -3.1242195 -3.1237716 -3.1237527 -3.1232949 -3.1232851 -3.1232776 -3.1232771 -3.1225911 -3.1225110 -0.6317752 -0.6057226 0.0106929 0.0326959 0.0830996 0.0831311 0.1539534 0.1756455 0.1780574 0.2889935 0.2995724 0.3290210 0.3516889 0.3530030 0.3802569 0.3852430 0.4749073 0.4826206 0.7523885 0.7553652 0.8141200 0.8673273 0.9657482 0.9903239 1.0080870 1.1782495 1.1898205 1.2002332 1.3425552 1.4504088 1.5119838 1.5519592 1.5741046 1.6264882 1.6656772 1.7181937 1.7196790 1.7912626 1.9138124 1.9295191 1.9666104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1512.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 583.772 Mflops Seclr4(Backtransform (CPU)) : 0.040 105.875 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.00000 127 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694232 -3.5690700 -3.5612988 -3.5609539 -3.5573636 -3.5555629 -3.1243539 -3.1242525 -3.1238082 -3.1237769 -3.1233435 -3.1233292 -3.1233094 -3.1232957 -3.1225997 -3.1225510 -0.6577959 -0.5698024 -0.0333181 0.0822039 0.0881706 0.0971817 0.1474770 0.1562888 0.1575310 0.2849411 0.2875753 0.3266516 0.3269621 0.3378315 0.3838363 0.4371055 0.4992479 0.5207381 0.6238402 0.7445967 0.8160273 0.8878330 0.9039931 0.9311437 1.2556695 1.2746813 1.3305228 1.3365468 1.3602050 1.3923231 1.4001013 1.4591724 1.4638178 1.5371938 1.5879494 1.5937725 1.7362307 1.7643624 1.8382083 1.9751097 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 553 allocate HS 2.3 MB allocate Z 12.7 MB allocate spanel 0.5 MB dimensions 553 128 allocate hpanel 0.5 MB dimensions 553 128 allocate spanelus 0.5 MB dimensions 553 128 allocate slen 0.5 MB dimensions 553 128 allocate x2 0.5 MB dimensions 553 128 allocate legendre 7.0 MB dimensions 553 13 128 allocate al,bl (row) 0.2 MB dimensions 553 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 553 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 553 2 allocate phsc 0.0 MB dimensions 553 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5637.079 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1537.385 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 593.377 Mflops Seclr4(Backtransform (CPU)) : 0.030 145.259 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.06250 128 MATRIX SIZE 553 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694232 -3.5690700 -3.5612990 -3.5609542 -3.5573641 -3.5555629 -3.1243537 -3.1242633 -3.1238086 -3.1237763 -3.1233587 -3.1233493 -3.1233096 -3.1232956 -3.1226023 -3.1225659 -0.6571429 -0.5707364 -0.0322922 0.0801571 0.0886675 0.0964984 0.1485112 0.1561685 0.1584786 0.2850558 0.2881039 0.3269040 0.3271040 0.3380613 0.3839890 0.4329138 0.5009939 0.5190846 0.6270538 0.7455091 0.8163942 0.8897243 0.9059822 0.9304085 1.2515608 1.2566054 1.3159971 1.3376123 1.3634214 1.3740219 1.4288675 1.4626784 1.4753169 1.5322409 1.5938843 1.6044313 1.7405370 1.7714919 1.8305005 1.9713210 1.9962969 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 551 2 allocate phsc 0.0 MB dimensions 551 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5576.138 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1520.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 586.962 Mflops Seclr4(Backtransform (CPU)) : 0.030 144.210 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.12500 129 MATRIX SIZE 551 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694222 -3.5690689 -3.5612988 -3.5609542 -3.5573645 -3.5555590 -3.1243485 -3.1242620 -3.1238077 -3.1237711 -3.1233677 -3.1233459 -3.1232997 -3.1232942 -3.1225839 -3.1225628 -0.6552060 -0.5734692 -0.0292624 0.0753905 0.0889883 0.0946753 0.1513327 0.1560803 0.1608528 0.2854283 0.2895628 0.3269231 0.3283367 0.3387399 0.3844588 0.4231484 0.5029705 0.5146950 0.6370729 0.7481597 0.8174503 0.8939436 0.9117403 0.9295266 1.2119699 1.2419039 1.2978402 1.3298576 1.3548686 1.3731551 1.4471542 1.4838708 1.5007328 1.5291405 1.6052516 1.6379915 1.7535002 1.7744020 1.8292795 1.9325698 1.9766714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1487.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 574.271 Mflops Seclr4(Backtransform (CPU)) : 0.030 142.124 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.18750 130 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694219 -3.5690685 -3.5612989 -3.5609531 -3.5573642 -3.5555581 -3.1243462 -3.1242437 -3.1238032 -3.1237692 -3.1233477 -3.1233398 -3.1232999 -3.1232858 -3.1225802 -3.1225379 -0.6520570 -0.5778014 -0.0243724 0.0689989 0.0885172 0.0922091 0.1552739 0.1560581 0.1641190 0.2859687 0.2915959 0.3269223 0.3304859 0.3398170 0.3852496 0.4120207 0.5003862 0.5093021 0.6539784 0.7522803 0.8190853 0.8959571 0.9204728 0.9327468 1.1632993 1.2204739 1.2850027 1.3162285 1.3327498 1.3872640 1.4625464 1.4882975 1.5200539 1.5597741 1.6294527 1.6805987 1.7478367 1.7839296 1.8526543 1.8830683 1.9527900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.570 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.25000 131 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694216 -3.5690671 -3.5612987 -3.5609530 -3.5573641 -3.5555580 -3.1243428 -3.1242394 -3.1237919 -3.1237636 -3.1233381 -3.1233203 -3.1232942 -3.1232898 -3.1225790 -3.1225458 -0.6478294 -0.5834119 -0.0178595 0.0613933 0.0874584 0.0896085 0.1560622 0.1595932 0.1677081 0.2866156 0.2937046 0.3269090 0.3334961 0.3411797 0.3863718 0.4019965 0.4930344 0.5036054 0.6763055 0.7574206 0.8211868 0.8926582 0.9297972 0.9437140 1.1158360 1.1975593 1.2630938 1.3022030 1.3179137 1.4048335 1.4732106 1.4876533 1.5414052 1.5975910 1.6592865 1.7173611 1.7363628 1.8168495 1.8295364 1.8875657 1.9338338 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.194 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.31250 132 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694214 -3.5690668 -3.5612984 -3.5609538 -3.5573622 -3.5555575 -3.1243434 -3.1242244 -3.1237922 -3.1237690 -3.1233303 -3.1233028 -3.1232913 -3.1232867 -3.1225549 -3.1225350 -0.6427548 -0.5898557 -0.0100473 0.0528615 0.0861694 0.0872585 0.1560687 0.1636452 0.1710818 0.2872854 0.2954806 0.3268976 0.3370252 0.3426985 0.3877338 0.3942063 0.4842167 0.4970321 0.7013974 0.7628083 0.8235960 0.8863718 0.9376576 0.9596419 1.0729907 1.1798707 1.2364209 1.2731015 1.3233523 1.4252285 1.4661443 1.5036378 1.5699986 1.6145002 1.6819196 1.7301974 1.7545017 1.8055162 1.8405384 1.9077965 1.9384355 1.9627478 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.958 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.37500 133 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694208 -3.5690671 -3.5612983 -3.5609536 -3.5573628 -3.5555577 -3.1243421 -3.1242189 -3.1237923 -3.1237717 -3.1233223 -3.1233125 -3.1232995 -3.1232843 -3.1225701 -3.1225375 -0.6372681 -0.5964929 -0.0014111 0.0437817 0.0849866 0.0854246 0.1560809 0.1669173 0.1737975 0.2878672 0.2966731 0.3268889 0.3403063 0.3442318 0.3885812 0.3895926 0.4762147 0.4905973 0.7260181 0.7671307 0.8260013 0.8799194 0.9430941 0.9759662 1.0374282 1.1712167 1.2124166 1.2432042 1.3313172 1.4474531 1.4580657 1.5195336 1.5944162 1.6144148 1.6990714 1.7257850 1.7697464 1.8145811 1.8524065 1.8825513 1.9681612 1.9828202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.997 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.43750 134 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694195 -3.5690673 -3.5612982 -3.5609540 -3.5573631 -3.5555565 -3.1243492 -3.1242127 -3.1237826 -3.1237707 -3.1233142 -3.1233064 -3.1232881 -3.1232795 -3.1225797 -3.1225254 -0.6323350 -0.6021894 0.0070842 0.0350514 0.0841352 0.0843062 0.1560914 0.1690317 0.1755524 0.2882712 0.2973177 0.3268773 0.3424254 0.3455826 0.3860670 0.3904747 0.4706182 0.4858707 0.7463209 0.7684564 0.8278540 0.8751831 0.9460388 0.9886176 1.0126290 1.1720655 1.1965142 1.2166075 1.3376274 1.4524761 1.4690027 1.5262467 1.5886794 1.6419676 1.6855099 1.7329864 1.7819051 1.8220380 1.8356080 1.9084962 1.9393206 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1539.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 540.318 Mflops Seclr4(Backtransform (CPU)) : 0.010 416.579 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.08333 0.50000 135 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694192 -3.5690663 -3.5612980 -3.5609538 -3.5573647 -3.5555556 -3.1243434 -3.1241970 -3.1237805 -3.1237716 -3.1233032 -3.1233024 -3.1232866 -3.1232853 -3.1225892 -3.1225166 -0.6300939 -0.6046973 0.0117786 0.0302828 0.0837938 0.0839709 0.1560947 0.1697628 0.1761584 0.2884169 0.2975106 0.3268780 0.3430870 0.3461696 0.3852306 0.3909282 0.4686049 0.4841250 0.7561852 0.7667811 0.8285541 0.8734407 0.9470213 0.9935869 1.0033070 1.1750727 1.1958606 1.1995930 1.3400176 1.4505130 1.4803168 1.5238916 1.5872363 1.6595290 1.6717625 1.7536915 1.7600930 1.8129546 1.8627391 1.8962763 1.9605307 1.9820120 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 549 2 allocate phsc 0.0 MB dimensions 549 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5515.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1504.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 580.594 Mflops Seclr4(Backtransform (CPU)) : 0.010 429.496 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.00000 136 MATRIX SIZE 549 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693329 -3.5688101 -3.5615608 -3.5610490 -3.5573232 -3.5556007 -3.1243389 -3.1242305 -3.1237799 -3.1237771 -3.1233529 -3.1233423 -3.1233166 -3.1232946 -3.1225988 -3.1225492 -0.6543653 -0.5695914 -0.0277214 0.0820325 0.0851361 0.0980164 0.1360333 0.1560010 0.1600866 0.2833590 0.2871696 0.3148070 0.3234755 0.3322148 0.3874761 0.4400607 0.4803235 0.5183947 0.6456615 0.7502881 0.8320043 0.8904946 0.9135979 0.9445611 1.2196186 1.2581910 1.2994578 1.3039432 1.3619848 1.3964054 1.4105217 1.4643933 1.4696084 1.5843823 1.6041246 1.6090846 1.7816459 1.8028025 1.8063077 1.9835859 1.9974423 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1645.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 548.555 Mflops Seclr4(Backtransform (CPU)) : 0.010 427.933 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.06250 137 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693329 -3.5688101 -3.5615604 -3.5610490 -3.5573228 -3.5556007 -3.1243382 -3.1242303 -3.1237793 -3.1237759 -3.1233550 -3.1233306 -3.1233141 -3.1232941 -3.1225991 -3.1225501 -0.6537285 -0.5704800 -0.0268522 0.0786363 0.0869596 0.0973369 0.1372360 0.1566596 0.1601936 0.2834430 0.2876644 0.3152299 0.3234743 0.3323840 0.3877232 0.4349001 0.4838885 0.5169213 0.6477481 0.7514311 0.8327446 0.8917947 0.9149606 0.9445092 1.2170361 1.2404150 1.2936666 1.3047359 1.3614208 1.3699161 1.4509997 1.4612663 1.4857496 1.5752174 1.6041849 1.6207619 1.7791633 1.7987911 1.8148789 1.9727265 1.9959345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1487.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 559.546 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.373 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.12500 138 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693324 -3.5688096 -3.5615610 -3.5610488 -3.5573240 -3.5555970 -3.1243396 -3.1242330 -3.1237773 -3.1237747 -3.1233578 -3.1233417 -3.1233123 -3.1232908 -3.1225763 -3.1225611 -0.6518405 -0.5730829 -0.0242787 0.0727397 0.0883829 0.0955446 0.1404707 0.1581763 0.1607762 0.2837386 0.2889593 0.3165335 0.3234709 0.3328800 0.3884736 0.4242015 0.4892210 0.5129942 0.6546513 0.7546972 0.8347870 0.8946583 0.9191113 0.9449182 1.1962004 1.2156707 1.2749668 1.3006357 1.3500700 1.3680155 1.4668095 1.4928716 1.5163736 1.5673076 1.6046382 1.6469121 1.7551838 1.8035997 1.8437755 1.9343091 1.9927368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.18750 139 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693323 -3.5688087 -3.5615604 -3.5610486 -3.5573240 -3.5555957 -3.1243377 -3.1242153 -3.1237750 -3.1237682 -3.1233501 -3.1233188 -3.1233070 -3.1232928 -3.1225751 -3.1225342 -0.6487717 -0.5772150 -0.0200933 0.0656271 0.0886957 0.0931554 0.1449064 0.1591433 0.1627864 0.2842093 0.2906274 0.3188052 0.3234822 0.3336611 0.3897190 0.4131676 0.4901141 0.5079754 0.6674220 0.7596635 0.8377433 0.8963724 0.9258949 0.9473665 1.1533796 1.1977479 1.2579840 1.2926553 1.3377374 1.3724934 1.4823017 1.5036856 1.5567018 1.5768781 1.6197666 1.6789450 1.7242269 1.8231132 1.8649364 1.9038793 1.9736358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.25000 140 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693318 -3.5688087 -3.5615608 -3.5610487 -3.5573242 -3.5555959 -3.1243388 -3.1242243 -3.1237759 -3.1237711 -3.1233456 -3.1233310 -3.1233061 -3.1232909 -3.1225766 -3.1225406 -0.6446537 -0.5825780 -0.0144574 0.0576234 0.0882424 0.0906511 0.1496852 0.1594305 0.1657837 0.2848138 0.2921603 0.3219047 0.3235437 0.3346557 0.3914177 0.4040030 0.4852647 0.5027777 0.6859138 0.7657458 0.8412567 0.8948763 0.9329677 0.9540859 1.1083341 1.1794742 1.2366577 1.2958758 1.3187096 1.3793072 1.4919169 1.5068934 1.5801683 1.6143197 1.6364882 1.7002999 1.7266507 1.8267921 1.8568759 1.9221578 1.9544704 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.31250 141 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693309 -3.5688082 -3.5615609 -3.5610481 -3.5573215 -3.5555953 -3.1243454 -3.1242221 -3.1237745 -3.1237711 -3.1233288 -3.1233134 -3.1233013 -3.1232870 -3.1225487 -3.1225296 -0.6397125 -0.5887536 -0.0075883 0.0489683 0.0874263 0.0884051 0.1541070 0.1595503 0.1687610 0.2854844 0.2932672 0.3233201 0.3257207 0.3357787 0.3933428 0.3976898 0.4774206 0.4970078 0.7082797 0.7720987 0.8450223 0.8905844 0.9366702 0.9658100 1.0664239 1.1665827 1.2138117 1.2919863 1.3076001 1.3915188 1.4816044 1.5186893 1.6037165 1.6249720 1.6652602 1.7205626 1.7668242 1.7895281 1.8734662 1.9298711 1.9606064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1431.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.765 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.37500 142 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693300 -3.5688081 -3.5615607 -3.5610486 -3.5573225 -3.5555954 -3.1243443 -3.1242172 -3.1237742 -3.1237673 -3.1233385 -3.1233070 -3.1232957 -3.1232873 -3.1225607 -3.1225302 -0.6343706 -0.5951339 0.0001907 0.0399504 0.0865313 0.0867000 0.1576405 0.1596112 0.1711878 0.2860986 0.2938644 0.3233544 0.3288682 0.3368819 0.3933338 0.3962167 0.4695084 0.4911534 0.7314310 0.7773560 0.8485686 0.8851827 0.9368844 0.9792206 1.0310711 1.1604967 1.1964590 1.2623115 1.3220042 1.4087463 1.4680243 1.5170927 1.6071226 1.6476250 1.7066374 1.7443718 1.7592761 1.8197407 1.8514016 1.9190982 1.9499520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.410 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.43750 143 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693301 -3.5688081 -3.5615605 -3.5610481 -3.5573228 -3.5555953 -3.1243428 -3.1242057 -3.1237746 -3.1237652 -3.1233262 -3.1233119 -3.1233079 -3.1232927 -3.1225745 -3.1225292 -0.6295631 -0.6006313 0.0082269 0.0311822 0.0855143 0.0859974 0.1596457 0.1599152 0.1727585 0.2865445 0.2941105 0.3233584 0.3309270 0.3377522 0.3921377 0.3977110 0.4636604 0.4866797 0.7510395 0.7796706 0.8510637 0.8807130 0.9357169 0.9900083 1.0062180 1.1564817 1.1931435 1.2343696 1.3342984 1.4285079 1.4568640 1.4998080 1.6138708 1.6802082 1.7052199 1.7733609 1.7811729 1.8177758 1.8731476 1.8768847 1.9065502 1.9929445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1522.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 548.733 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.825 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.12500 0.50000 144 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693299 -3.5688072 -3.5615598 -3.5610475 -3.5573221 -3.5555938 -3.1243345 -3.1241979 -3.1237651 -3.1237627 -3.1233023 -3.1232956 -3.1232945 -3.1232901 -3.1225691 -3.1225073 -0.6273745 -0.6030611 0.0132410 0.0259301 0.0851471 0.0857740 0.1596624 0.1607010 0.1733023 0.2867143 0.2941754 0.3233628 0.3316229 0.3380912 0.3918808 0.3983564 0.4614942 0.4849971 0.7599310 0.7792516 0.8518833 0.8790131 0.9351495 0.9948835 0.9963036 1.1538817 1.2004789 1.2172445 1.3393267 1.4404343 1.4526544 1.4869383 1.6196140 1.6951208 1.6973286 1.7864045 1.8111471 1.8127793 1.8486342 1.8615977 1.9374678 1.9405693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.630 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.00000 145 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691725 -3.5684895 -3.5618850 -3.5612161 -3.5572664 -3.5556529 -3.1243250 -3.1242191 -3.1237811 -3.1237696 -3.1233458 -3.1233238 -3.1233210 -3.1232919 -3.1225932 -3.1225427 -0.6496951 -0.5694612 -0.0200061 0.0741675 0.0888367 0.0991009 0.1212802 0.1539073 0.1652880 0.2792984 0.2864838 0.3056969 0.3186651 0.3252969 0.3920105 0.4392648 0.4618620 0.5153304 0.6687179 0.7561692 0.8462703 0.9046120 0.9273017 0.9583811 1.1862714 1.2349066 1.2645131 1.2859836 1.3456727 1.3989262 1.4151651 1.4598157 1.4948494 1.6301607 1.6337706 1.6426987 1.7696482 1.8309911 1.8465440 1.9514557 1.9945325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.06250 146 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691723 -3.5684889 -3.5618853 -3.5612159 -3.5572667 -3.5556503 -3.1243241 -3.1242190 -3.1237803 -3.1237660 -3.1233465 -3.1233251 -3.1233156 -3.1232906 -3.1225795 -3.1225415 -0.6490820 -0.5702873 -0.0193907 0.0719591 0.0894163 0.0984126 0.1227974 0.1545610 0.1653128 0.2793666 0.2868708 0.3061235 0.3186615 0.3254200 0.3923509 0.4325641 0.4678674 0.5140199 0.6694773 0.7576506 0.8476480 0.9052654 0.9276397 0.9592805 1.1825308 1.2202513 1.2672119 1.2828005 1.3472704 1.3639809 1.4564981 1.4694619 1.5029172 1.6114314 1.6343813 1.6550450 1.7594936 1.8357840 1.8532455 1.9576523 1.9895194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.12500 147 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691722 -3.5684888 -3.5618854 -3.5612158 -3.5572672 -3.5556491 -3.1243221 -3.1242143 -3.1237791 -3.1237737 -3.1233543 -3.1233297 -3.1233164 -3.1232910 -3.1225714 -3.1225360 -0.6472646 -0.5727096 -0.0175469 0.0665637 0.0902620 0.0966591 0.1267577 0.1563449 0.1653893 0.2795857 0.2878392 0.3074216 0.3186554 0.3257719 0.3933575 0.4213755 0.4763735 0.5104798 0.6727035 0.7617485 0.8513478 0.9064282 0.9292850 0.9617369 1.1642182 1.2018905 1.2542565 1.2763910 1.3388069 1.3556667 1.4794328 1.5035886 1.5325712 1.5925747 1.6317273 1.6719584 1.7303561 1.8520247 1.8739624 1.9403753 1.9978698 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1439.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.18750 148 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691711 -3.5684878 -3.5618857 -3.5612160 -3.5572686 -3.5556478 -3.1243257 -3.1242014 -3.1237750 -3.1237674 -3.1233468 -3.1233296 -3.1233172 -3.1232879 -3.1225719 -3.1225321 -0.6443121 -0.5765635 -0.0144854 0.0595244 0.0906049 0.0944081 0.1320038 0.1588164 0.1655518 0.2800103 0.2889390 0.3096376 0.3186433 0.3263305 0.3950068 0.4113754 0.4804340 0.5058550 0.6803803 0.7676968 0.8563453 0.9062101 0.9333277 0.9652847 1.1310735 1.1858544 1.2334005 1.2723200 1.3289006 1.3610785 1.4970067 1.5198636 1.5757195 1.5914456 1.6380806 1.6901822 1.7006993 1.8705346 1.8857799 1.9290607 1.9928460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.04167 0.16667 0.25000 149 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691716 -3.5684882 -3.5618856 -3.5612156 -3.5572680 -3.5556481 -3.1243273 -3.1242009 -3.1237796 -3.1237685 -3.1233414 -3.1233278 -3.1233146 -3.1232930 -3.1225659 -3.1225374 -0.6403527 -0.5815801 -0.0102367 0.0515872 0.0904461 0.0920903 0.1375063 0.1613764 0.1659003 0.2806379 0.2897549 0.3125472 0.3186295 0.3270526 0.3971394 0.4042175 0.4781892 0.5012065 0.6937346 0.7746362 0.8615868 0.9033894 0.9389012 0.9698867 1.0931443 1.1686904 1.2122315 1.2792572 1.3225080 1.3586408 1.5036743 1.5268955 1.5946601 1.6260568 1.6387519 1.7023639 1.7168119 1.8498227 1.8990464 1.9546177 1.9729567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.510 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.31250 150 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691709 -3.5684884 -3.5618856 -3.5612151 -3.5572665 -3.5556483 -3.1243260 -3.1242060 -3.1237780 -3.1237665 -3.1233418 -3.1233198 -3.1232951 -3.1232931 -3.1225565 -3.1225291 -0.6356051 -0.5873779 -0.0048644 0.0431478 0.0899618 0.0900782 0.1425052 0.1632985 0.1667065 0.2814230 0.2901214 0.3155698 0.3186185 0.3278621 0.3985985 0.4014699 0.4715458 0.4963076 0.7121142 0.7815170 0.8663406 0.8980511 0.9429612 0.9763672 1.0560470 1.1548660 1.1950789 1.2926577 1.3090845 1.3603246 1.4941251 1.5215291 1.6200132 1.6351875 1.6640650 1.7400331 1.7488175 1.8153632 1.9115752 1.9528187 1.9675162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.229 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.37500 151 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691708 -3.5684881 -3.5618854 -3.5612150 -3.5572665 -3.5556483 -3.1243098 -3.1241939 -3.1237780 -3.1237662 -3.1233419 -3.1233219 -3.1232953 -3.1232891 -3.1225538 -3.1225243 -0.6304739 -0.5933946 0.0015098 0.0344859 0.0883958 0.0895557 0.1464512 0.1641870 0.1680055 0.2822530 0.2900759 0.3179655 0.3186652 0.3286277 0.3984310 0.4034860 0.4636897 0.4911783 0.7330967 0.7866150 0.8701521 0.8910160 0.9442007 0.9845270 1.0240010 1.1432335 1.1890409 1.2779191 1.3180338 1.3722342 1.4771313 1.4978586 1.6371215 1.6657365 1.7015717 1.7667502 1.7868602 1.7999341 1.8879131 1.9156445 1.9635222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.940 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.43750 152 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691699 -3.5684879 -3.5618849 -3.5612160 -3.5572672 -3.5556478 -3.1243079 -3.1241954 -3.1237780 -3.1237707 -3.1233395 -3.1233189 -3.1233093 -3.1232992 -3.1225691 -3.1225257 -0.6258512 -0.5986066 0.0086532 0.0259318 0.0873739 0.0892084 0.1489643 0.1644951 0.1691024 0.2829315 0.2898479 0.3185212 0.3195831 0.3291841 0.3993041 0.4056892 0.4573170 0.4870858 0.7525877 0.7876268 0.8727675 0.8843105 0.9446116 0.9906664 1.0021485 1.1331709 1.1961133 1.2517218 1.3356984 1.3899052 1.4601620 1.4693344 1.6522266 1.7045906 1.7303851 1.7623652 1.8148405 1.8306162 1.8652853 1.8743299 1.9233942 1.9630485 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.847 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.16667 0.50000 153 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691697 -3.5684869 -3.5618855 -3.5612153 -3.5572671 -3.5556468 -3.1243003 -3.1241858 -3.1237822 -3.1237695 -3.1233314 -3.1233170 -3.1233009 -3.1232959 -3.1225676 -3.1225149 -0.6237413 -0.6009228 0.0145366 0.0195757 0.0870260 0.0890814 0.1498303 0.1645703 0.1695057 0.2832107 0.2897267 0.3185364 0.3200628 0.3293813 0.3999199 0.4065955 0.4548113 0.4855073 0.7622803 0.7858522 0.8738938 0.8812697 0.9450820 0.9888792 0.9981043 1.1290164 1.2050375 1.2364901 1.3435828 1.4019967 1.4489420 1.4567583 1.6597598 1.7203289 1.7380213 1.7750167 1.8160404 1.8283847 1.8652475 1.8888877 1.9012716 1.9181353 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.00000 154 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5689447 -3.5681120 -3.5622673 -3.5614507 -3.5571962 -3.5557176 -3.1242836 -3.1242304 -3.1237900 -3.1237740 -3.1233453 -3.1233285 -3.1233219 -3.1232866 -3.1225798 -3.1225466 -0.6439198 -0.5695672 -0.0103082 0.0650527 0.0921527 0.1005601 0.1053148 0.1512525 0.1717761 0.2728072 0.2854245 0.3000876 0.3126443 0.3174089 0.3972309 0.4348014 0.4452222 0.5113350 0.6923563 0.7626319 0.8538683 0.9284577 0.9499711 0.9678516 1.1566122 1.2072116 1.2332553 1.2811317 1.3177540 1.4081921 1.4141026 1.4413713 1.5414823 1.6537215 1.6820076 1.6950374 1.7377619 1.8586049 1.8841135 1.9358696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.06250 155 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5689441 -3.5681121 -3.5622679 -3.5614513 -3.5571971 -3.5557158 -3.1242946 -3.1242274 -3.1237749 -3.1237697 -3.1233407 -3.1233327 -3.1233103 -3.1232902 -3.1225749 -3.1225453 -0.6433385 -0.5703146 -0.0100979 0.0631386 0.0923163 0.0996279 0.1075808 0.1518402 0.1717672 0.2728416 0.2856666 0.3004766 0.3126357 0.3174952 0.3976387 0.4262715 0.4540035 0.5102028 0.6914742 0.7645733 0.8557138 0.9289555 0.9476616 0.9710563 1.1511977 1.1972184 1.2374931 1.2773680 1.3213062 1.3650629 1.4396713 1.4759999 1.5455360 1.6319419 1.6828573 1.7018479 1.7330502 1.8592942 1.8967882 1.9431665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.12500 156 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5689441 -3.5681121 -3.5622679 -3.5614518 -3.5571978 -3.5557148 -3.1242960 -3.1242224 -3.1237764 -3.1237728 -3.1233520 -3.1233326 -3.1233177 -3.1232935 -3.1225715 -3.1225371 -0.6416158 -0.5725084 -0.0094047 0.0581817 0.0926618 0.0979360 0.1126339 0.1534606 0.1717388 0.2729996 0.2862301 0.3016138 0.3126231 0.3177555 0.3988229 0.4157776 0.4647406 0.5070872 0.6903447 0.7696180 0.8604715 0.9300337 0.9439170 0.9775805 1.1323239 1.1865739 1.2324993 1.2668824 1.3298784 1.3363569 1.4619462 1.5296298 1.5568716 1.6034577 1.6754716 1.7114274 1.7140998 1.8826124 1.9123694 1.9476679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.18750 157 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5689438 -3.5681118 -3.5622680 -3.5614513 -3.5571987 -3.5557144 -3.1242944 -3.1242090 -3.1237793 -3.1237741 -3.1233517 -3.1233391 -3.1233252 -3.1232899 -3.1225662 -3.1225496 -0.6388191 -0.5760078 -0.0080699 0.0514936 0.0930171 0.0959948 0.1188245 0.1557676 0.1716803 0.2733788 0.2867304 0.3034178 0.3126077 0.3181736 0.4006117 0.4079796 0.4715349 0.5028880 0.6921189 0.7763444 0.8661060 0.9298934 0.9427001 0.9843141 1.1046247 1.1750676 1.2168486 1.2607038 1.3153039 1.3484386 1.4848658 1.5456745 1.5764037 1.6110515 1.6697222 1.6900353 1.7245273 1.9108723 1.9176106 1.9485570 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1423.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.365 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.25000 158 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5689426 -3.5681113 -3.5622682 -3.5614511 -3.5571983 -3.5557141 -3.1243010 -3.1241964 -3.1237856 -3.1237795 -3.1233434 -3.1233296 -3.1233103 -3.1232878 -3.1225636 -3.1225376 -0.6350724 -0.5805810 -0.0059002 0.0439376 0.0932445 0.0940861 0.1251058 0.1583533 0.1715699 0.2740511 0.2868540 0.3055677 0.3125812 0.3187171 0.4015190 0.4052330 0.4721801 0.4987622 0.6993369 0.7835492 0.8701697 0.9269586 0.9455792 0.9897865 1.0748639 1.1573975 1.2000119 1.2689194 1.3108763 1.3494701 1.4982682 1.5375057 1.5802469 1.6539690 1.6590361 1.7048811 1.7418532 1.8842667 1.9442123 1.9658556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 549.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.997 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.31250 159 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5689432 -3.5681117 -3.5622678 -3.5614504 -3.5571967 -3.5557145 -3.1242987 -3.1241997 -3.1237911 -3.1237806 -3.1233518 -3.1233331 -3.1233030 -3.1232983 -3.1225525 -3.1225328 -0.6305849 -0.5858923 -0.0027398 0.0360103 0.0920792 0.0936787 0.1307163 0.1608434 0.1713941 0.2750151 0.2865063 0.3075575 0.3125650 0.3192965 0.4014257 0.4076984 0.4672629 0.4948077 0.7126463 0.7898023 0.8709675 0.9224918 0.9504620 0.9933773 1.0467345 1.1380460 1.1910365 1.2854610 1.3109816 1.3406457 1.4905056 1.5205766 1.5965418 1.6597197 1.6967020 1.7359036 1.7734918 1.8559056 1.9339311 1.9533966 1.9988534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 546.389 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.229 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.37500 160 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5689430 -3.5681117 -3.5622677 -3.5614503 -3.5571967 -3.5557144 -3.1242986 -3.1241994 -3.1237900 -3.1237822 -3.1233534 -3.1233304 -3.1232972 -3.1232935 -3.1225560 -3.1225305 -0.6257381 -0.5914354 0.0014854 0.0280858 0.0906722 0.0938183 0.1351079 0.1629385 0.1711515 0.2761692 0.2857556 0.3090146 0.3125454 0.3198105 0.4037396 0.4110100 0.4596888 0.4906415 0.7306529 0.7925468 0.8689441 0.9177003 0.9554991 0.9940497 1.0248914 1.1205843 1.1934808 1.2854629 1.3201605 1.3427113 1.4634606 1.4971998 1.6292373 1.6777742 1.7368961 1.7630017 1.8063624 1.8405802 1.8842158 1.9288800 1.9789877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 422.820 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.43750 161 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5689431 -3.5681123 -3.5622673 -3.5614507 -3.5571967 -3.5557140 -3.1243007 -3.1242024 -3.1237939 -3.1237854 -3.1233487 -3.1233254 -3.1233045 -3.1232985 -3.1225597 -3.1225284 -0.6213676 -0.5962703 0.0067215 0.0205121 0.0897629 0.0939071 0.1378939 0.1643782 0.1708971 0.2772388 0.2849090 0.3098410 0.3125344 0.3201519 0.4071594 0.4139459 0.4525685 0.4871250 0.7501923 0.7885847 0.8669134 0.9136000 0.9598391 0.9886860 1.0157700 1.1078294 1.2050339 1.2640368 1.3423350 1.3566058 1.4325410 1.4738485 1.6686188 1.6962458 1.7670626 1.7868408 1.8063906 1.8423082 1.8625735 1.9082129 1.9319767 1.9787408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 143.036 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.20833 0.50000 162 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5689449 -3.5681126 -3.5622677 -3.5614510 -3.5571983 -3.5557146 -3.1242999 -3.1242021 -3.1237980 -3.1237872 -3.1233610 -3.1233453 -3.1233173 -3.1233055 -3.1225702 -3.1225389 -0.6193668 -0.5984340 0.0116033 0.0148262 0.0894480 0.0939351 0.1388472 0.1649018 0.1707758 0.2777062 0.2844966 0.3100938 0.3125320 0.3202638 0.4088179 0.4152912 0.4494374 0.4857198 0.7624632 0.7818960 0.8664155 0.9118302 0.9620159 0.9841630 1.0148077 1.1030177 1.2148300 1.2501500 1.3536284 1.3678210 1.4147966 1.4630952 1.6938724 1.7017288 1.7677249 1.7894547 1.8229541 1.8279947 1.8686374 1.8965801 1.9311946 1.9404490 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.140 1143.593 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.440 485.161 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.04167 0.25000 0.00000 163 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5686519 -3.5676852 -3.5627009 -3.5617500 -3.5571144 -3.5557944 -3.1242931 -3.1242413 -3.1237946 -3.1237730 -3.1233464 -3.1233371 -3.1233136 -3.1232832 -3.1225883 -3.1225756 -0.6372129 -0.5700939 0.0011672 0.0553154 0.0839467 0.1002376 0.1024538 0.1480807 0.1794122 0.2657689 0.2839119 0.2959083 0.3056130 0.3088854 0.4028294 0.4281013 0.4309707 0.5063281 0.7164087 0.7703650 0.8587048 0.9484252 0.9689263 0.9870012 1.1299195 1.1795920 1.2074547 1.2899747 1.2915652 1.3948831 1.4215824 1.4359731 1.5933300 1.6753533 1.6989739 1.7418931 1.7536777 1.8366404 1.9096103 1.9743597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.06250 164 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5686525 -3.5676854 -3.5627012 -3.5617500 -3.5571140 -3.5557938 -3.1243055 -3.1242396 -3.1237953 -3.1237879 -3.1233451 -3.1233337 -3.1233119 -3.1232863 -3.1225802 -3.1225518 -0.6366722 -0.5707468 0.0006924 0.0535331 0.0852396 0.1004635 0.1029505 0.1485866 0.1793835 0.2657788 0.2840168 0.2961998 0.3056035 0.3089623 0.4031868 0.4183817 0.4419664 0.5053950 0.7135665 0.7728643 0.8608593 0.9482136 0.9659750 0.9910263 1.1230870 1.1747942 1.2118013 1.2826565 1.2988399 1.3698102 1.4118414 1.4878401 1.5910871 1.6439116 1.7201385 1.7308358 1.7597197 1.8410824 1.9216517 1.9772150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.596 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.12500 165 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5686518 -3.5676853 -3.5627006 -3.5617501 -3.5571146 -3.5557927 -3.1242972 -3.1242220 -3.1238036 -3.1237993 -3.1233550 -3.1233394 -3.1233047 -3.1232913 -3.1225768 -3.1225320 -0.6350706 -0.5726668 -0.0004814 0.0489266 0.0882578 0.0997970 0.1057362 0.1499794 0.1792925 0.2658635 0.2841850 0.2970057 0.3056001 0.3091758 0.4038456 0.4103972 0.4537550 0.5027895 0.7076795 0.7787048 0.8659852 0.9479220 0.9608341 0.9990317 1.1046984 1.1690073 1.2131668 1.2719131 1.3124782 1.3317713 1.4341348 1.5501695 1.5729045 1.6217582 1.7064902 1.7255463 1.7670690 1.8696714 1.9422035 1.9843216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.18750 166 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5686514 -3.5676857 -3.5627008 -3.5617504 -3.5571161 -3.5557931 -3.1242903 -3.1242104 -3.1237917 -3.1237870 -3.1233496 -3.1233410 -3.1233188 -3.1232903 -3.1225677 -3.1225555 -0.6324739 -0.5757417 -0.0017674 0.0426760 0.0915902 0.0983871 0.1104476 0.1519672 0.1791483 0.2661572 0.2841112 0.2981728 0.3055842 0.3095214 0.4023664 0.4087547 0.4627736 0.4991373 0.7033504 0.7855863 0.8707054 0.9484221 0.9562457 1.0070225 1.0823705 1.1577664 1.2114664 1.2619518 1.3064776 1.3328273 1.4599536 1.5448393 1.5926863 1.6283465 1.6987485 1.7077012 1.7761057 1.9137496 1.9447993 1.9928619 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.25000 167 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5686514 -3.5676855 -3.5627009 -3.5617504 -3.5571161 -3.5557927 -3.1242962 -3.1242127 -3.1238065 -3.1237925 -3.1233623 -3.1233462 -3.1233111 -3.1232968 -3.1225637 -3.1225535 -0.6290002 -0.5797795 -0.0025350 0.0356344 0.0942690 0.0969850 0.1159970 0.1541969 0.1789426 0.2667882 0.2835709 0.2994319 0.3055587 0.3099458 0.4013685 0.4112652 0.4665776 0.4954911 0.7040486 0.7920560 0.8716085 0.9500398 0.9531226 1.0119160 1.0624947 1.1391223 1.2059474 1.2670834 1.2980870 1.3407238 1.4764202 1.5306431 1.5775707 1.6756751 1.6834859 1.7265448 1.7891740 1.9210223 1.9449034 1.9907835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1439.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 570.596 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.31250 168 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5686514 -3.5676862 -3.5627009 -3.5617504 -3.5571143 -3.5557929 -3.1242977 -3.1242163 -3.1238062 -3.1237983 -3.1233655 -3.1233450 -3.1233072 -3.1232948 -3.1225591 -3.1225358 -0.6248472 -0.5844971 -0.0023328 0.0284046 0.0945343 0.0974363 0.1213823 0.1563327 0.1786964 0.2678009 0.2825215 0.3004821 0.3055395 0.3103596 0.4037578 0.4147778 0.4642338 0.4924361 0.7114624 0.7960868 0.8683050 0.9479350 0.9556349 1.0096509 1.0503476 1.1183836 1.2026152 1.2847356 1.2984959 1.3345244 1.4711665 1.5222050 1.5751521 1.6677546 1.7294848 1.7607099 1.8112058 1.8924025 1.9157441 1.9830465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.37500 169 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5686532 -3.5676868 -3.5627011 -3.5617499 -3.5571136 -3.5557933 -3.1243033 -3.1242261 -3.1238099 -3.1238022 -3.1233707 -3.1233384 -3.1233029 -3.1232994 -3.1225577 -3.1225397 -0.6203676 -0.5894558 -0.0009813 0.0215468 0.0934633 0.0988485 0.1257839 0.1580906 0.1784465 0.2691159 0.2810701 0.3012054 0.3055254 0.3106849 0.4090436 0.4185568 0.4576588 0.4894324 0.7252957 0.7939099 0.8647617 0.9434545 0.9603880 1.0001129 1.0482043 1.0993954 1.2080231 1.2891994 1.3090885 1.3347039 1.4426243 1.5070165 1.5962288 1.6840711 1.7610621 1.7863472 1.8420664 1.8606113 1.8865261 1.9494571 1.9816093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.43750 170 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5686527 -3.5676867 -3.5627004 -3.5617502 -3.5571142 -3.5557928 -3.1243059 -3.1242230 -3.1238093 -3.1238022 -3.1233667 -3.1233460 -3.1232988 -3.1232859 -3.1225651 -3.1225420 -0.6163263 -0.5938172 0.0012524 0.0158262 0.0926916 0.0997591 0.1286398 0.1592522 0.1782572 0.2704270 0.2796192 0.3016063 0.3055171 0.3108925 0.4150960 0.4221627 0.4499154 0.4867447 0.7435628 0.7827762 0.8646516 0.9382575 0.9646106 0.9908813 1.0512908 1.0847263 1.2206460 1.2711824 1.3270625 1.3537382 1.4095618 1.4837159 1.6328205 1.7015490 1.7759156 1.7945968 1.8412263 1.8585580 1.8737991 1.9389028 1.9531398 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 429.107 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.25000 0.50000 171 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5686535 -3.5676867 -3.5626997 -3.5617506 -3.5571148 -3.5557932 -3.1243018 -3.1242198 -3.1238098 -3.1238030 -3.1233664 -3.1233561 -3.1233042 -3.1233038 -3.1225774 -3.1225457 -0.6144706 -0.5957853 0.0027447 0.0131389 0.0924189 0.1000647 0.1296259 0.1596583 0.1781849 0.2710504 0.2789379 0.3017312 0.3055160 0.3109607 0.4178115 0.4243907 0.4457527 0.4856126 0.7599162 0.7685261 0.8655677 0.9356425 0.9664656 0.9872587 1.0538285 1.0783951 1.2311291 1.2577002 1.3400878 1.3641538 1.3918520 1.4712259 1.6614848 1.6926264 1.7897806 1.7931759 1.8409794 1.8416467 1.8765830 1.9359924 1.9706751 1.9833006 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 549 2 allocate phsc 0.0 MB dimensions 549 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2757.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1504.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 580.594 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.654 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.00000 172 MATRIX SIZE 549 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5683012 -3.5672166 -3.5631783 -3.5621091 -3.5570218 -3.5558842 -3.1243094 -3.1242449 -3.1238190 -3.1238023 -3.1233682 -3.1233633 -3.1233216 -3.1232865 -3.1226102 -3.1225821 -0.6297866 -0.5712368 0.0140735 0.0457134 0.0673904 0.1035926 0.1048099 0.1444498 0.1880469 0.2595777 0.2819221 0.2912295 0.2978881 0.3001436 0.4073751 0.4192705 0.4221697 0.5002746 0.7407634 0.7798228 0.8636908 0.9608908 0.9654803 1.0266903 1.1046632 1.1547849 1.1901814 1.2692943 1.3175990 1.3641370 1.4379745 1.4417061 1.6270420 1.6885545 1.6985678 1.7870726 1.7941301 1.8302455 1.9143925 1.9717426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.06250 173 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5683004 -3.5672162 -3.5631773 -3.5621091 -3.5570206 -3.5558826 -3.1243082 -3.1242283 -3.1238228 -3.1237849 -3.1233576 -3.1233394 -3.1232989 -3.1232894 -3.1225920 -3.1225486 -0.6292962 -0.5717820 0.0122545 0.0441013 0.0700965 0.1034625 0.1053956 0.1448674 0.1880101 0.2595753 0.2818958 0.2913747 0.2978864 0.3002293 0.4060298 0.4136610 0.4316545 0.4995729 0.7357212 0.7829064 0.8660782 0.9606624 0.9643003 1.0273861 1.0990099 1.1539597 1.1938721 1.2702599 1.3161872 1.3676496 1.3913700 1.5018151 1.6016017 1.6732587 1.7303354 1.7694937 1.8080617 1.8296421 1.9212315 1.9732712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.12500 174 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5683001 -3.5672165 -3.5631770 -3.5621082 -3.5570206 -3.5558819 -3.1242988 -3.1242178 -3.1238140 -3.1237868 -3.1233550 -3.1233291 -3.1233085 -3.1232820 -3.1225731 -3.1225249 -0.6278456 -0.5733913 0.0078990 0.0398812 0.0766929 0.1026147 0.1074578 0.1460141 0.1878880 0.2596088 0.2816926 0.2917543 0.2978798 0.3004554 0.4020877 0.4130287 0.4433783 0.4975720 0.7251820 0.7890100 0.8709727 0.9594452 0.9623693 1.0287581 1.0866785 1.1501733 1.2008836 1.2754054 1.3129646 1.3366805 1.4034523 1.5563967 1.5693221 1.6576533 1.7358232 1.7613041 1.8259803 1.8422699 1.9411825 1.9757699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.596 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.18750 175 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5683010 -3.5672177 -3.5631770 -3.5621079 -3.5570204 -3.5558831 -3.1242990 -3.1242215 -3.1238221 -3.1237988 -3.1233655 -3.1233355 -3.1233130 -3.1232952 -3.1225733 -3.1225375 -0.6254976 -0.5759787 0.0029176 0.0340312 0.0847153 0.1013070 0.1104753 0.1476469 0.1876905 0.2598179 0.2810862 0.2922622 0.2978574 0.3007767 0.3999767 0.4150660 0.4538952 0.4946301 0.7152054 0.7951128 0.8733897 0.9573905 0.9620440 1.0284068 1.0760844 1.1387302 1.2116103 1.2753384 1.3022779 1.3264632 1.4300152 1.5214778 1.6171324 1.6455129 1.7279868 1.7485040 1.8350873 1.8898961 1.9630456 1.9747267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.570 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.25000 176 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5683017 -3.5672175 -3.5631770 -3.5621079 -3.5570222 -3.5558825 -3.1242915 -3.1242236 -3.1238208 -3.1238067 -3.1233756 -3.1233579 -3.1233144 -3.1232965 -3.1225679 -3.1225552 -0.6223637 -0.5793962 -0.0013836 0.0273930 0.0923124 0.0999730 0.1139361 0.1494762 0.1874352 0.2603481 0.2799273 0.2927945 0.2978390 0.3011213 0.4014562 0.4182234 0.4606915 0.4915521 0.7096057 0.7995756 0.8703938 0.9569134 0.9623750 1.0236071 1.0715353 1.1227300 1.2200809 1.2757007 1.2929400 1.3328159 1.4466750 1.5096290 1.5853120 1.6910553 1.7102576 1.7698889 1.8419296 1.9124825 1.9645259 1.9696937 1.9936098 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.538 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.31250 177 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5683016 -3.5672182 -3.5631768 -3.5621079 -3.5570203 -3.5558828 -3.1242930 -3.1242221 -3.1238180 -3.1238045 -3.1233804 -3.1233566 -3.1233084 -3.1232939 -3.1225596 -3.1225388 -0.6186269 -0.5834193 -0.0043688 0.0207317 0.0970565 0.1001775 0.1174664 0.1512298 0.1871632 0.2612910 0.2782485 0.2932357 0.2978184 0.3014290 0.4064945 0.4220001 0.4616581 0.4892371 0.7106880 0.7992327 0.8652549 0.9580615 0.9616077 1.0151648 1.0701313 1.1086289 1.2238861 1.2873326 1.2939827 1.3293704 1.4469873 1.5154126 1.5644352 1.6640383 1.7731570 1.7899779 1.8452137 1.8885562 1.9438166 1.9732345 1.9930778 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.040 105.040 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.37500 178 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5683023 -3.5672182 -3.5631770 -3.5621077 -3.5570202 -3.5558832 -3.1242976 -3.1242210 -3.1238204 -3.1238066 -3.1233796 -3.1233559 -3.1233030 -3.1233001 -3.1225583 -3.1225404 -0.6146061 -0.5876850 -0.0058814 0.0147921 0.0967690 0.1037737 0.1206359 0.1526687 0.1869100 0.2625728 0.2762384 0.2935506 0.2978020 0.3016586 0.4142056 0.4259357 0.4571422 0.4874624 0.7191453 0.7900817 0.8643195 0.9565112 0.9612787 1.0064988 1.0666615 1.1015427 1.2316436 1.2929606 1.2950779 1.3371730 1.4282336 1.5131474 1.5693389 1.6635127 1.7748037 1.8178084 1.8614383 1.8770083 1.9188419 1.9540517 1.9988344 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.040 104.653 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.43750 179 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5683028 -3.5672183 -3.5631755 -3.5621072 -3.5570203 -3.5558838 -3.1242778 -3.1242100 -3.1238122 -3.1238056 -3.1233810 -3.1233631 -3.1233075 -3.1232880 -3.1225626 -3.1225529 -0.6109808 -0.5914745 -0.0062145 0.0104407 0.0961547 0.1061943 0.1228674 0.1536179 0.1867352 0.2639014 0.2743855 0.2937362 0.2978002 0.3017988 0.4224947 0.4298959 0.4495361 0.4858254 0.7339582 0.7730934 0.8678455 0.9500044 0.9637417 1.0005629 1.0615440 1.1007949 1.2432984 1.2764742 1.3079876 1.3591891 1.4015421 1.4938955 1.5974626 1.6755881 1.7488154 1.8187066 1.8556559 1.9040970 1.9123913 1.9587764 1.9991487 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.29167 0.50000 180 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5683029 -3.5672186 -3.5631752 -3.5621067 -3.5570201 -3.5558843 -3.1242789 -3.1242112 -3.1238071 -3.1238061 -3.1233741 -3.1233633 -3.1233056 -3.1232961 -3.1225738 -3.1225521 -0.6093119 -0.5932013 -0.0061387 0.0087690 0.0959262 0.1069832 0.1236726 0.1539498 0.1866729 0.2645431 0.2735565 0.2937978 0.2977957 0.3018498 0.4261271 0.4337611 0.4437244 0.4850810 0.7515077 0.7544647 0.8701811 0.9465403 0.9649479 0.9984827 1.0592366 1.1012886 1.2552249 1.2611420 1.3206741 1.3609124 1.3953227 1.4805372 1.6220661 1.6658467 1.7567000 1.7902869 1.8667467 1.8939323 1.9332413 1.9725794 1.9886595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.917 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.00000 181 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678954 -3.5667127 -3.5636888 -3.5625191 -3.5569180 -3.5559803 -3.1242955 -3.1242212 -3.1238318 -3.1238133 -3.1233659 -3.1233542 -3.1233218 -3.1232833 -3.1225794 -3.1225692 -0.6218873 -0.5731841 0.0270859 0.0379403 0.0518939 0.1062513 0.1076351 0.1404535 0.1975399 0.2547287 0.2794229 0.2850806 0.2899852 0.2918875 0.4061422 0.4100886 0.4232612 0.4932126 0.7651646 0.7911224 0.8693250 0.9462496 0.9800095 1.0558741 1.0799639 1.1340925 1.1840650 1.2654689 1.3275424 1.3607860 1.4512766 1.4570438 1.6147728 1.6835873 1.7440835 1.7778800 1.8301035 1.8778387 1.8984694 1.9169225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.06250 182 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5678960 -3.5667134 -3.5636879 -3.5625195 -3.5569171 -3.5559827 -3.1242957 -3.1242217 -3.1238280 -3.1238092 -3.1233657 -3.1233485 -3.1233054 -3.1232860 -3.1225925 -3.1225570 -0.6214588 -0.5736131 0.0221518 0.0362431 0.0576419 0.1062171 0.1082298 0.1407797 0.1974937 0.2547238 0.2792760 0.2850619 0.2899649 0.2919761 0.4017737 0.4145321 0.4263962 0.4927531 0.7578492 0.7946531 0.8716824 0.9468625 0.9778301 1.0491927 1.0841750 1.1344378 1.1870929 1.2662570 1.3365944 1.3586313 1.3987612 1.5176122 1.5810015 1.7073532 1.7471250 1.7750381 1.8279675 1.8802633 1.8906156 1.9234902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.12500 183 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5678972 -3.5667137 -3.5636878 -3.5625191 -3.5569171 -3.5559819 -3.1243019 -3.1242345 -3.1238339 -3.1238127 -3.1233685 -3.1233472 -3.1233054 -3.1232853 -3.1225781 -3.1225354 -0.6201919 -0.5748808 0.0131428 0.0319540 0.0686059 0.1055684 0.1103317 0.1416721 0.1973490 0.2547474 0.2787572 0.2850534 0.2899136 0.2922093 0.3985382 0.4182658 0.4351438 0.4914069 0.7432794 0.8001265 0.8751206 0.9485512 0.9734505 1.0378307 1.0893194 1.1322269 1.1976603 1.2733638 1.3389166 1.3479989 1.3785834 1.5309183 1.5867373 1.6859986 1.7821938 1.7883643 1.8117627 1.8795066 1.8937566 1.9364106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.18750 184 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5678973 -3.5667148 -3.5636877 -3.5625183 -3.5569168 -3.5559825 -3.1243019 -3.1242336 -3.1238360 -3.1238132 -3.1233720 -3.1233443 -3.1233062 -3.1232955 -3.1225737 -3.1225455 -0.6181462 -0.5769295 0.0044209 0.0259724 0.0801909 0.1044846 0.1132657 0.1429461 0.1971274 0.2549271 0.2777210 0.2850425 0.2898536 0.2925149 0.3988079 0.4214571 0.4456845 0.4893437 0.7285032 0.8042963 0.8736578 0.9509163 0.9704880 1.0287801 1.0893301 1.1273097 1.2158162 1.2856204 1.3063187 1.3465958 1.3997865 1.4929135 1.6366337 1.6635181 1.7559458 1.8005783 1.8598544 1.8844218 1.8950606 1.9509053 1.9831891 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.020 215.343 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.25000 185 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5678979 -3.5667150 -3.5636878 -3.5625183 -3.5569183 -3.5559822 -3.1243020 -3.1242345 -3.1238359 -3.1238202 -3.1233745 -3.1233682 -3.1233129 -3.1232978 -3.1225753 -3.1225630 -0.6154248 -0.5796567 -0.0028390 0.0192542 0.0908891 0.1033237 0.1162631 0.1443762 0.1968527 0.2553878 0.2760993 0.2850512 0.2898010 0.2928246 0.4027390 0.4250136 0.4545677 0.4870416 0.7172526 0.8048142 0.8676998 0.9534338 0.9689667 1.0229125 1.0818867 1.1261068 1.2340062 1.2884059 1.2981806 1.3426930 1.4149910 1.4827930 1.5964056 1.7092922 1.7309276 1.8209402 1.8642234 1.8936021 1.9100765 1.9514751 1.9853420 1.9974835 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.31250 186 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5678981 -3.5667145 -3.5636873 -3.5625185 -3.5569168 -3.5559825 -3.1242975 -3.1242264 -3.1238404 -3.1238234 -3.1233811 -3.1233622 -3.1233115 -3.1233037 -3.1225627 -3.1225467 -0.6121932 -0.5828962 -0.0082547 0.0126982 0.0993301 0.1029202 0.1187870 0.1457586 0.1965641 0.2562228 0.2740083 0.2850653 0.2897682 0.2930980 0.4098758 0.4289072 0.4589437 0.4853754 0.7120844 0.7974221 0.8646190 0.9556890 0.9665028 1.0172832 1.0709794 1.1292256 1.2457554 1.2881166 1.3121736 1.3313130 1.4206793 1.4986351 1.5630244 1.6684792 1.7836001 1.8217476 1.8524178 1.9019322 1.9115040 1.9522134 1.9655811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.37500 187 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5678982 -3.5667154 -3.5636870 -3.5625181 -3.5569165 -3.5559832 -3.1242932 -3.1242207 -3.1238334 -3.1238172 -3.1233870 -3.1233731 -3.1233052 -3.1233016 -3.1225615 -3.1225473 -0.6087302 -0.5863686 -0.0117846 0.0071188 0.1005872 0.1078600 0.1204901 0.1469203 0.1963165 0.2573786 0.2717021 0.2850821 0.2897389 0.2933168 0.4192180 0.4327839 0.4574487 0.4847027 0.7144434 0.7814090 0.8682222 0.9569623 0.9624221 1.0102172 1.0616039 1.1339927 1.2595270 1.2866855 1.3097483 1.3432515 1.4173151 1.5101431 1.5525918 1.6469639 1.7509391 1.8362589 1.8674211 1.8881712 1.9325415 1.9534992 1.9683066 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.150 1067.353 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 508.264 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.04167 0.33333 0.43750 188 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5678984 -3.5667150 -3.5636871 -3.5625173 -3.5569169 -3.5559836 -3.1242799 -3.1242172 -3.1238215 -3.1238186 -3.1233894 -3.1233761 -3.1233056 -3.1232898 -3.1225671 -3.1225576 -0.6056154 -0.5894906 -0.0136384 0.0032922 0.1001326 0.1124032 0.1212632 0.1477020 0.1961475 0.2585813 0.2697034 0.2850930 0.2897235 0.2934601 0.4288759 0.4365160 0.4514175 0.4842597 0.7241117 0.7616209 0.8746461 0.9531279 0.9618249 1.0038698 1.0559041 1.1382360 1.2693412 1.2921049 1.2991223 1.3641043 1.4050273 1.5020541 1.5673096 1.6455938 1.7195923 1.7940908 1.8767555 1.9207812 1.9430541 1.9701285 1.9758628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.33333 0.50000 189 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678990 -3.5667154 -3.5636868 -3.5625169 -3.5569167 -3.5559841 -3.1242821 -3.1242216 -3.1238237 -3.1238148 -3.1233824 -3.1233776 -3.1233099 -3.1232939 -3.1225782 -3.1225576 -0.6041799 -0.5909289 -0.0141863 0.0019117 0.0999483 0.1140857 0.1213948 0.1479797 0.1960878 0.2591584 0.2688453 0.2850983 0.2897167 0.2935088 0.4332765 0.4430053 0.4431031 0.4840004 0.7355385 0.7465734 0.8778939 0.9500334 0.9625780 1.0012716 1.0540871 1.1399602 1.2704068 1.2875620 1.3115122 1.3589378 1.4095101 1.4898389 1.5866983 1.6352808 1.7236123 1.7637367 1.8804369 1.9337233 1.9430047 1.9679338 1.9979369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 574.271 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.446 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.00000 190 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5674446 -3.5661846 -3.5642240 -3.5629752 -3.5568070 -3.5560883 -3.1242849 -3.1242378 -3.1238381 -3.1238082 -3.1233630 -3.1233521 -3.1233051 -3.1232945 -3.1225891 -3.1225758 -0.6137917 -0.5760956 0.0272549 0.0388121 0.0451395 0.1066687 0.1109130 0.1361941 0.2077165 0.2513255 0.2760605 0.2771046 0.2828512 0.2850182 0.4012866 0.4032182 0.4301723 0.4852475 0.7890241 0.8040190 0.8749005 0.9282611 0.9898426 1.0561950 1.0698425 1.1178053 1.1835354 1.2912791 1.2949515 1.4098508 1.4636039 1.4785648 1.5903015 1.6608983 1.7355116 1.7795299 1.8573199 1.8657090 1.9010023 1.9655972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1645.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 577.427 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.213 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.06250 191 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5674457 -3.5661848 -3.5642247 -3.5629750 -3.5568064 -3.5560905 -3.1242893 -3.1242375 -3.1238413 -3.1238162 -3.1233812 -3.1233502 -3.1233173 -3.1232992 -3.1225915 -3.1225672 -0.6134365 -0.5764008 0.0231696 0.0313926 0.0554702 0.1073702 0.1110468 0.1364289 0.2076592 0.2513381 0.2758262 0.2770644 0.2827641 0.2850658 0.3976929 0.4094298 0.4312249 0.4850151 0.7796921 0.8076103 0.8765620 0.9291450 0.9874831 1.0449060 1.0823055 1.1169440 1.1874330 1.2873997 1.3099087 1.4023419 1.4179398 1.5333898 1.5570590 1.6999482 1.7264998 1.7781303 1.8531227 1.8772415 1.8837436 1.9633731 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.12500 192 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5674463 -3.5661851 -3.5642240 -3.5629739 -3.5568053 -3.5560903 -3.1242896 -3.1242286 -3.1238387 -3.1238115 -3.1233789 -3.1233515 -3.1233024 -3.1232883 -3.1225740 -3.1225363 -0.6123885 -0.5773068 0.0131800 0.0249790 0.0687801 0.1081765 0.1124042 0.1370826 0.2075095 0.2514166 0.2751655 0.2768802 0.2825493 0.2852212 0.3966743 0.4175635 0.4347817 0.4843351 0.7621066 0.8112368 0.8767587 0.9318613 0.9840653 1.0320740 1.0933879 1.1168741 1.2016243 1.2922808 1.3323581 1.3614303 1.4055125 1.5033253 1.6045144 1.6943353 1.7652436 1.7814813 1.8335065 1.8659251 1.8950022 1.9479411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.18750 193 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5674464 -3.5661850 -3.5642240 -3.5629739 -3.5568058 -3.5560904 -3.1242890 -3.1242308 -3.1238382 -3.1238107 -3.1233788 -3.1233639 -3.1232984 -3.1232878 -3.1225707 -3.1225517 -0.6107022 -0.5787816 0.0029936 0.0182002 0.0816342 0.1078015 0.1155287 0.1380089 0.2072784 0.2516270 0.2740321 0.2765152 0.2823036 0.2854151 0.3992741 0.4246534 0.4414653 0.4832391 0.7435158 0.8116629 0.8714131 0.9362542 0.9815601 1.0249208 1.0866892 1.1280472 1.2246223 1.3032569 1.3186986 1.3633404 1.3983771 1.4642143 1.6449163 1.6821004 1.7747384 1.7908975 1.8347682 1.8826800 1.9062434 1.9070126 1.9951623 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1348.989 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.030 141.087 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.25000 194 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5674469 -3.5661858 -3.5642248 -3.5629736 -3.5568061 -3.5560900 -3.1242945 -3.1242449 -3.1238427 -3.1238263 -3.1233800 -3.1233689 -3.1233095 -3.1233040 -3.1225707 -3.1225602 -0.6084705 -0.5807653 -0.0056824 0.0110272 0.0932461 0.1070198 0.1189567 0.1390566 0.2069992 0.2520755 0.2723285 0.2761273 0.2821049 0.2856323 0.4052633 0.4300410 0.4498698 0.4819335 0.7274934 0.8051375 0.8665360 0.9415337 0.9766725 1.0221107 1.0758636 1.1403537 1.2475255 1.3002755 1.3161847 1.3791203 1.3867035 1.4552726 1.6048136 1.7264043 1.7411118 1.8011073 1.8397636 1.8866958 1.9086023 1.9215136 1.9706470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.31250 195 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5674467 -3.5661854 -3.5642248 -3.5629740 -3.5568058 -3.5560902 -3.1242941 -3.1242429 -3.1238434 -3.1238260 -3.1233858 -3.1233727 -3.1233100 -3.1233026 -3.1225662 -3.1225473 -0.6058373 -0.5831521 -0.0124131 0.0042719 0.1027299 0.1066430 0.1217319 0.1401111 0.2067192 0.2528128 0.2701838 0.2758093 0.2819815 0.2858332 0.4139423 0.4345288 0.4564600 0.4810298 0.7166345 0.7896560 0.8685354 0.9467112 0.9701050 1.0158196 1.0690108 1.1484889 1.2607691 1.3044456 1.3282058 1.3632455 1.3965902 1.4757069 1.5660845 1.6795979 1.7612467 1.7894455 1.8472308 1.8878810 1.8892573 1.9391826 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1818.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 589.792 Mflops Seclr4(Backtransform (CPU)) : 0.040 104.723 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.37500 196 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5674477 -3.5661857 -3.5642243 -3.5629739 -3.5568054 -3.5560918 -3.1243012 -3.1242477 -3.1238432 -3.1238383 -3.1233961 -3.1233831 -3.1233068 -3.1233024 -3.1225744 -3.1225696 -0.6030352 -0.5857470 -0.0170826 -0.0012872 0.1049029 0.1117173 0.1232714 0.1410589 0.2064790 0.2538113 0.2679008 0.2755867 0.2819053 0.2859932 0.4241568 0.4383717 0.4582523 0.4812361 0.7128285 0.7693906 0.8757935 0.9506891 0.9639821 1.0052245 1.0651246 1.1519528 1.2762298 1.3036117 1.3412712 1.3590247 1.4071488 1.4967681 1.5443601 1.6422023 1.7234637 1.7858519 1.8222255 1.8766475 1.9333878 1.9704381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.205 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.43750 197 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5674473 -3.5661850 -3.5642239 -3.5629734 -3.5568055 -3.5560914 -3.1242946 -3.1242305 -3.1238477 -3.1238369 -3.1233935 -3.1233878 -3.1232997 -3.1232923 -3.1225779 -3.1225702 -0.6005283 -0.5881153 -0.0197623 -0.0049744 0.1045851 0.1174222 0.1232327 0.1417515 0.2063181 0.2548284 0.2660030 0.2754593 0.2818674 0.2861027 0.4340813 0.4413725 0.4552577 0.4819522 0.7166146 0.7494140 0.8838242 0.9513377 0.9609604 0.9953714 1.0628753 1.1520197 1.2976311 1.3023797 1.3309501 1.3752502 1.4112625 1.5034910 1.5448405 1.6223698 1.6923907 1.7631801 1.8016266 1.8700607 1.9843552 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.37500 0.50000 198 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5674476 -3.5661859 -3.5642234 -3.5629735 -3.5568055 -3.5560920 -3.1242956 -3.1242310 -3.1238411 -3.1238272 -3.1233941 -3.1233899 -3.1233078 -3.1232918 -3.1225865 -3.1225691 -0.5993747 -0.5892206 -0.0206241 -0.0062731 0.1044432 0.1206752 0.1218985 0.1420112 0.2062636 0.2553054 0.2652130 0.2754132 0.2818538 0.2861417 0.4389772 0.4435034 0.4516392 0.4822310 0.7231140 0.7372824 0.8875085 0.9499936 0.9611665 0.9912205 1.0621998 1.1514929 1.3025922 1.3080495 1.3323419 1.3659228 1.4234419 1.4963704 1.5567781 1.6092802 1.6926510 1.7372302 1.8021961 1.8673235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 549 2 allocate phsc 0.0 MB dimensions 549 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1838.546 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1838.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 565.706 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.142 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.00000 199 MATRIX SIZE 549 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5669569 -3.5656383 -3.5647765 -3.5634680 -3.5566900 -3.5562046 -3.1242742 -3.1242476 -3.1238500 -3.1238080 -3.1233837 -3.1233693 -3.1233075 -3.1233039 -3.1225876 -3.1225806 -0.6057912 -0.5800708 0.0220525 0.0287840 0.0598567 0.1038391 0.1145949 0.1317788 0.2183448 0.2491730 0.2682827 0.2708621 0.2782762 0.2799834 0.3972707 0.3984295 0.4387825 0.4765208 0.8111199 0.8178074 0.8789342 0.9096110 0.9941373 1.0345180 1.0771094 1.1055778 1.1851198 1.2630055 1.3436692 1.4624340 1.4810247 1.5021082 1.5659443 1.6310795 1.6644580 1.7452336 1.8783144 1.9047131 1.9399525 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 568.803 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.750 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.06250 200 MATRIX SIZE 550 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5669557 -3.5656394 -3.5647775 -3.5634677 -3.5566892 -3.5562055 -3.1242782 -3.1242514 -3.1238477 -3.1238160 -3.1233929 -3.1233603 -3.1233166 -3.1233040 -3.1225902 -3.1225692 -0.6055218 -0.5802499 0.0190212 0.0249166 0.0651868 0.1051005 0.1145814 0.1319347 0.2182883 0.2492104 0.2681479 0.2707868 0.2780492 0.2799585 0.3954079 0.4035285 0.4394730 0.4765107 0.8006264 0.8205870 0.8789659 0.9104578 0.9933142 1.0336578 1.0811249 1.1029186 1.1912746 1.2719320 1.3458564 1.4269131 1.4663905 1.5262022 1.5578555 1.6627219 1.6742200 1.7390780 1.8712783 1.9090453 1.9220049 1.9986669 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.917 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.12500 201 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5669561 -3.5656393 -3.5647769 -3.5634667 -3.5566881 -3.5562046 -3.1242779 -3.1242451 -3.1238463 -3.1238270 -3.1233824 -3.1233626 -3.1233083 -3.1232921 -3.1225718 -3.1225419 -0.6047290 -0.5807856 0.0106748 0.0182700 0.0760458 0.1080592 0.1148628 0.1323686 0.2181440 0.2493529 0.2677885 0.2704833 0.2774381 0.2799249 0.3966037 0.4116248 0.4415955 0.4764625 0.7813379 0.8204771 0.8753916 0.9136018 0.9946329 1.0277380 1.0874508 1.1024960 1.2099107 1.2936505 1.3518091 1.3774328 1.4557342 1.4818111 1.6135783 1.6700876 1.7134392 1.7491628 1.8439693 1.8933259 1.9193319 1.9483814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 542.571 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.408 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.18750 202 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5669565 -3.5656389 -3.5647774 -3.5634668 -3.5566889 -3.5562050 -3.1242939 -3.1242461 -3.1238485 -3.1238270 -3.1233897 -3.1233762 -3.1233038 -3.1232906 -3.1225742 -3.1225610 -0.6034610 -0.5816705 0.0008467 0.0108839 0.0877710 0.1103294 0.1167320 0.1329863 0.2179219 0.2496229 0.2673043 0.2697695 0.2766492 0.2798598 0.4012635 0.4209284 0.4452679 0.4763403 0.7599950 0.8138308 0.8702014 0.9190924 0.9933342 1.0233139 1.0790492 1.1207629 1.2365365 1.3164342 1.3428802 1.3584024 1.4366872 1.4534351 1.6269817 1.6901106 1.7257286 1.7965938 1.8139365 1.8753730 1.8827585 1.9436877 1.9875770 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 556.483 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.408 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.25000 203 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5669568 -3.5656388 -3.5647774 -3.5634680 -3.5566891 -3.5562043 -3.1242943 -3.1242512 -3.1238495 -3.1238340 -3.1233869 -3.1233849 -3.1233044 -3.1233023 -3.1225677 -3.1225501 -0.6017970 -0.5828815 -0.0081138 0.0032641 0.0986649 0.1107192 0.1204202 0.1337019 0.2176583 0.2500776 0.2667930 0.2685212 0.2759508 0.2797984 0.4089086 0.4297144 0.4505274 0.4761666 0.7402100 0.7982974 0.8706602 0.9259962 0.9846647 1.0191521 1.0757773 1.1381042 1.2611689 1.3141612 1.3534392 1.3563863 1.4302988 1.4390036 1.6006150 1.6916308 1.7443848 1.7809912 1.8199980 1.8550793 1.8897953 1.9329198 1.9812486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.121 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.31250 204 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5669569 -3.5656391 -3.5647770 -3.5634680 -3.5566888 -3.5562046 -3.1242930 -3.1242525 -3.1238477 -3.1238387 -3.1233914 -3.1233878 -3.1233119 -3.1233021 -3.1225735 -3.1225469 -0.5998552 -0.5843705 -0.0153889 -0.0037324 0.1076147 0.1108126 0.1239314 0.1344956 0.2174013 0.2507319 0.2663293 0.2668109 0.2754924 0.2797352 0.4186336 0.4366122 0.4563715 0.4762410 0.7245420 0.7773843 0.8770045 0.9333420 0.9747102 1.0086371 1.0773850 1.1475840 1.2727384 1.3265932 1.3471407 1.3814668 1.4197846 1.4539196 1.5655111 1.6900474 1.6985115 1.7504259 1.8248647 1.8458354 1.8914646 1.9889389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.709 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.37500 205 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5669568 -3.5656388 -3.5647769 -3.5634665 -3.5566880 -3.5562060 -3.1242876 -3.1242371 -3.1238422 -3.1238226 -3.1233998 -3.1233796 -3.1233029 -3.1232913 -3.1225739 -3.1225643 -0.5978142 -0.5860276 -0.0206461 -0.0093524 0.1096056 0.1158202 0.1261232 0.1353847 0.2171898 0.2515416 0.2649348 0.2660004 0.2752386 0.2796834 0.4290682 0.4414060 0.4601088 0.4772298 0.7150717 0.7558909 0.8861497 0.9399516 0.9666718 0.9959882 1.0768140 1.1479446 1.2862753 1.3310744 1.3683287 1.3990813 1.4107579 1.4776048 1.5382348 1.6469341 1.6942457 1.7085788 1.7919036 1.8154469 1.9643203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.43750 206 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5669566 -3.5656381 -3.5647769 -3.5634662 -3.5566887 -3.5562055 -3.1242868 -3.1242396 -3.1238497 -3.1238379 -3.1234007 -3.1233790 -3.1232956 -3.1232909 -3.1225800 -3.1225731 -0.5960095 -0.5875756 -0.0237834 -0.0130021 0.1094273 0.1209552 0.1265913 0.1362014 0.2170445 0.2523031 0.2634213 0.2657746 0.2751160 0.2796551 0.4382711 0.4441546 0.4602577 0.4788741 0.7129967 0.7374575 0.8947201 0.9441871 0.9621752 0.9851823 1.0747574 1.1434767 1.3058987 1.3355539 1.3797232 1.3978683 1.4232025 1.4935970 1.5289113 1.6123495 1.6681400 1.7059048 1.7485214 1.8040536 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1479.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.41667 0.50000 207 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5669575 -3.5656384 -3.5647764 -3.5634662 -3.5566889 -3.5562061 -3.1242842 -3.1242386 -3.1238549 -3.1238451 -3.1233968 -3.1233952 -3.1233137 -3.1232906 -3.1225896 -3.1225723 -0.5951841 -0.5883105 -0.0248201 -0.0142700 0.1093387 0.1233547 0.1260401 0.1365462 0.2169906 0.2526413 0.2628089 0.2656962 0.2750813 0.2796421 0.4429937 0.4444717 0.4593457 0.4796338 0.7153763 0.7279195 0.8984520 0.9451901 0.9615016 0.9803801 1.0738630 1.1409143 1.3161919 1.3411337 1.3791829 1.3880398 1.4392264 1.4947933 1.5319064 1.5952211 1.6642713 1.7013719 1.7316116 1.7998780 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 551 2 allocate phsc 0.0 MB dimensions 551 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2788.069 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1520.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 586.962 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.451 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.00000 208 MATRIX SIZE 551 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5664360 -3.5653365 -3.5650845 -3.5639898 -3.5565691 -3.5563238 -3.1242715 -3.1242635 -3.1238531 -3.1238276 -3.1233871 -3.1233729 -3.1233144 -3.1233081 -3.1225860 -3.1225854 -0.5981774 -0.5851330 0.0190206 0.0221313 0.0742968 0.0972533 0.1186134 0.1273101 0.2290954 0.2464077 0.2614439 0.2650076 0.2761607 0.2768836 0.3949478 0.3955343 0.4480844 0.4672496 0.8287968 0.8305329 0.8803282 0.8929657 0.9968642 1.0164396 1.0835682 1.0966502 1.1933001 1.2340494 1.4093551 1.4862500 1.5232821 1.5257632 1.5455656 1.5847558 1.6125268 1.6851506 1.9045273 1.9426436 1.9862580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 568.803 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.937 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.06250 209 MATRIX SIZE 550 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5664359 -3.5653364 -3.5650850 -3.5639891 -3.5565675 -3.5563243 -3.1242806 -3.1242595 -3.1238601 -3.1238348 -3.1233894 -3.1233780 -3.1233065 -3.1233030 -3.1225869 -3.1225632 -0.5980058 -0.5851881 0.0163020 0.0192495 0.0778117 0.0990764 0.1186011 0.1273985 0.2290498 0.2464437 0.2613405 0.2649623 0.2758892 0.2767782 0.3949321 0.3990302 0.4486068 0.4674357 0.8190977 0.8305882 0.8788027 0.8934171 0.9993348 1.0212636 1.0816581 1.0926425 1.2017307 1.2439034 1.4100109 1.4461960 1.4958066 1.5317533 1.5597479 1.6076984 1.6436112 1.6841681 1.8904963 1.9363136 1.9649062 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 549 2 allocate phsc 0.0 MB dimensions 549 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2757.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1504.265 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 580.594 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.961 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.12500 210 MATRIX SIZE 549 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5664349 -3.5653373 -3.5650849 -3.5639892 -3.5565684 -3.5563235 -3.1242813 -3.1242621 -3.1238561 -3.1238357 -3.1233971 -3.1233841 -3.1233047 -3.1232941 -3.1225720 -3.1225667 -0.5975041 -0.5853587 0.0090181 0.0128053 0.0860951 0.1036611 0.1186590 0.1276474 0.2289262 0.2465502 0.2610385 0.2648179 0.2751424 0.2764784 0.3981760 0.4058275 0.4501442 0.4679725 0.7999355 0.8233584 0.8752267 0.8963227 1.0061565 1.0241028 1.0812844 1.0891945 1.2239197 1.2679977 1.3962052 1.4092345 1.4527810 1.5236371 1.5727003 1.6535838 1.6709349 1.7207597 1.8539663 1.9028325 1.9253800 1.9774351 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1496.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 562.621 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.213 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.18750 211 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5664356 -3.5653363 -3.5650850 -3.5639896 -3.5565681 -3.5563241 -3.1242822 -3.1242606 -3.1238563 -3.1238381 -3.1233883 -3.1233816 -3.1233039 -3.1233018 -3.1225697 -3.1225629 -0.5967111 -0.5856557 -0.0000702 0.0049606 0.0958667 0.1090601 0.1191709 0.1280302 0.2287415 0.2467443 0.2606037 0.2645088 0.2741044 0.2760259 0.4046176 0.4148503 0.4526502 0.4687682 0.7772148 0.8073194 0.8752212 0.9019633 1.0045949 1.0206733 1.0791317 1.1053634 1.2527505 1.2969547 1.3578821 1.3912568 1.4375484 1.5116643 1.5745455 1.6416813 1.7353822 1.7884039 1.8072604 1.8531406 1.8835573 1.9393222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.25000 212 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5664349 -3.5653356 -3.5650841 -3.5639898 -3.5565681 -3.5563228 -3.1242789 -3.1242477 -3.1238491 -3.1238326 -3.1233884 -3.1233725 -3.1233012 -3.1232986 -3.1225653 -3.1225480 -0.5956890 -0.5860913 -0.0088369 -0.0030597 0.1051775 0.1129572 0.1211679 0.1285508 0.2285327 0.2470295 0.2601239 0.2639778 0.2729977 0.2755305 0.4135467 0.4248152 0.4560493 0.4697641 0.7548445 0.7857169 0.8803770 0.9095300 0.9930968 1.0116514 1.0866867 1.1232789 1.2774699 1.3164196 1.3454832 1.3758523 1.4449650 1.4962488 1.5687328 1.6246581 1.7506061 1.7764676 1.8151899 1.8506964 1.8634472 1.9030837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.31250 213 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5664355 -3.5653359 -3.5650839 -3.5639891 -3.5565678 -3.5563236 -3.1242739 -3.1242459 -3.1238280 -3.1238224 -3.1233886 -3.1233812 -3.1233013 -3.1232983 -3.1225657 -3.1225479 -0.5945241 -0.5866687 -0.0162547 -0.0102652 0.1127132 0.1146406 0.1247003 0.1293022 0.2283296 0.2473871 0.2596963 0.2631876 0.2720535 0.2750444 0.4238197 0.4340528 0.4600446 0.4710059 0.7354438 0.7630512 0.8888304 0.9181302 0.9809686 0.9987328 1.0935660 1.1330097 1.2874604 1.3239387 1.3601094 1.3953505 1.4580712 1.4788893 1.5496336 1.6177657 1.7018920 1.7274939 1.7994699 1.8198933 1.9121401 1.9643136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.963 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.37500 214 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5664356 -3.5653360 -3.5650835 -3.5639887 -3.5565681 -3.5563246 -3.1242658 -3.1242388 -3.1238396 -3.1238275 -3.1234021 -3.1233845 -3.1233046 -3.1232960 -3.1225692 -3.1225658 -0.5933340 -0.5873592 -0.0217954 -0.0159305 0.1144036 0.1189408 0.1276392 0.1306015 0.2281595 0.2477619 0.2593997 0.2622460 0.2713920 0.2746467 0.4338298 0.4410101 0.4636383 0.4728158 0.7211738 0.7425295 0.8985329 0.9265081 0.9712937 0.9864503 1.0932894 1.1320641 1.3000254 1.3313097 1.3915065 1.4273803 1.4572547 1.4747898 1.5250456 1.6191828 1.6552505 1.6804571 1.7685930 1.7745790 1.9922567 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 681.034 Mflops Seclr4(Backtransform (CPU)) : 0.090 43.902 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.43750 215 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5664350 -3.5653361 -3.5650834 -3.5639887 -3.5565685 -3.5563244 -3.1242643 -3.1242456 -3.1238351 -3.1238272 -3.1233973 -3.1233914 -3.1232980 -3.1232867 -3.1225749 -3.1225668 -0.5923128 -0.5880464 -0.0251914 -0.0195448 0.1144864 0.1221202 0.1291286 0.1321902 0.2280522 0.2480652 0.2592915 0.2614058 0.2710224 0.2743956 0.4415947 0.4449140 0.4655431 0.4750542 0.7137480 0.7268302 0.9068948 0.9328776 0.9654073 0.9770127 1.0895355 1.1260579 1.3185690 1.3427353 1.4193330 1.4380393 1.4561548 1.4832654 1.5104119 1.6140285 1.6241832 1.6486315 1.7304771 1.7546471 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.291 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.45833 0.50000 216 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5664352 -3.5653365 -3.5650836 -3.5639882 -3.5565691 -3.5563248 -3.1242654 -3.1242447 -3.1238263 -3.1238255 -3.1233996 -3.1233844 -3.1233032 -3.1232968 -3.1225839 -3.1225707 -0.5918552 -0.5883865 -0.0263321 -0.0207871 0.1144859 0.1230961 0.1296232 0.1328613 0.2280169 0.2481805 0.2593022 0.2610424 0.2709041 0.2743057 0.4452518 0.4454730 0.4659977 0.4761156 0.7125877 0.7198517 0.9103902 0.9352705 0.9637775 0.9729731 1.0876700 1.1228899 1.3284300 1.3493736 1.4267597 1.4290856 1.4739237 1.4824610 1.5076801 1.5966781 1.6249702 1.6383602 1.7141219 1.7479571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 556 allocate HS 2.4 MB allocate Z 12.7 MB allocate spanel 0.5 MB dimensions 556 128 allocate hpanel 0.5 MB dimensions 556 128 allocate spanelus 0.5 MB dimensions 556 128 allocate slen 0.5 MB dimensions 556 128 allocate x2 0.5 MB dimensions 556 128 allocate legendre 7.1 MB dimensions 556 13 128 allocate al,bl (row) 0.2 MB dimensions 556 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 556 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 556 2 allocate phsc 0.0 MB dimensions 556 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2864.660 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1562.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 694.463 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.111 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.50000 0.00000 217 MATRIX SIZE 556 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5658930 -3.5658930 -3.5645332 -3.5645332 -3.5564467 -3.5564467 -3.1242799 -3.1242799 -3.1238495 -3.1238495 -3.1233946 -3.1233946 -3.1233210 -3.1233210 -3.1225923 -3.1225923 -0.5912182 -0.5912182 0.0189257 0.0189257 0.0871306 0.0871306 0.1228812 0.1228812 0.2392014 0.2392014 0.2608824 0.2608824 0.2756748 0.2756748 0.3943786 0.3943786 0.4576734 0.4576734 0.8364846 0.8364846 0.8825938 0.8825938 1.0035908 1.0035908 1.0898056 1.0898056 1.2100519 1.2100519 1.4729696 1.4729696 1.5296292 1.5296292 1.5519043 1.5519043 1.6273961 1.6273961 1.9323258 1.9323258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 552 2 allocate phsc 0.0 MB dimensions 552 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1401.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1868.851 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 640.749 Mflops Seclr4(Backtransform (CPU)) : 0.010 426.586 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.50000 0.06250 218 MATRIX SIZE 552 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5658926 -3.5658926 -3.5645322 -3.5645322 -3.5564462 -3.5564462 -3.1242722 -3.1242722 -3.1238474 -3.1238474 -3.1233903 -3.1233903 -3.1233110 -3.1233110 -3.1225896 -3.1225896 -0.5911555 -0.5911555 0.0162797 0.0162797 0.0896512 0.0896512 0.1229149 0.1229149 0.2391875 0.2391875 0.2608355 0.2608355 0.2754649 0.2754649 0.3961551 0.3961551 0.4580390 0.4580390 0.8310261 0.8310261 0.8818192 0.8818192 1.0089202 1.0089202 1.0855907 1.0855907 1.2197467 1.2197467 1.4583464 1.4583464 1.5000475 1.5000475 1.5884815 1.5884815 1.6385692 1.6385692 1.9173224 1.9173224 1.9979581 1.9979581 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 638.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.50000 0.12500 219 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5658921 -3.5658921 -3.5645312 -3.5645312 -3.5564455 -3.5564455 -3.1242590 -3.1242590 -3.1238337 -3.1238337 -3.1233861 -3.1233861 -3.1232960 -3.1232960 -3.1225605 -3.1225605 -0.5909769 -0.5909769 0.0096138 0.0096138 0.0959217 0.0959217 0.1230284 0.1230284 0.2391440 0.2391440 0.2606888 0.2606888 0.2748923 0.2748923 0.4012823 0.4012823 0.4590952 0.4590952 0.8154974 0.8154974 0.8824554 0.8824554 1.0170277 1.0170277 1.0812294 1.0812294 1.2437412 1.2437412 1.4158777 1.4158777 1.4944580 1.4944580 1.5943251 1.5943251 1.6922400 1.6922400 1.8766414 1.8766414 1.9560150 1.9560150 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1341.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 670.788 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.50000 0.18750 220 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5658918 -3.5658918 -3.5645314 -3.5645314 -3.5564456 -3.5564456 -3.1242597 -3.1242597 -3.1238299 -3.1238299 -3.1233797 -3.1233797 -3.1232966 -3.1232966 -3.1225585 -3.1225585 -0.5907095 -0.5907095 0.0012145 0.0012145 0.1035893 0.1035893 0.1233088 0.1233088 0.2390727 0.2390727 0.2604468 0.2604468 0.2740539 0.2740539 0.4092142 0.4092142 0.4607544 0.4607544 0.7938196 0.7938196 0.8866769 0.8866769 1.0141430 1.0141430 1.0893567 1.0893567 1.2734116 1.2734116 1.3771812 1.3771812 1.4976288 1.4976288 1.5819180 1.5819180 1.7604025 1.7604025 1.8268891 1.8268891 1.9094365 1.9094365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.50000 0.25000 221 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5658918 -3.5658918 -3.5645307 -3.5645307 -3.5564453 -3.5564453 -3.1242592 -3.1242592 -3.1238247 -3.1238247 -3.1233757 -3.1233757 -3.1232924 -3.1232924 -3.1225589 -3.1225589 -0.5903931 -0.5903931 -0.0071985 -0.0071985 0.1107515 0.1107515 0.1240021 0.1240021 0.2390029 0.2390029 0.2601386 0.2601386 0.2731181 0.2731181 0.4189860 0.4189860 0.4629089 0.4629089 0.7704811 0.7704811 0.8938647 0.8938647 1.0022605 1.0022605 1.1042451 1.1042451 1.2971394 1.2971394 1.3610579 1.3610579 1.5024816 1.5024816 1.5643243 1.5643243 1.7611720 1.7611720 1.8329126 1.8329126 1.8753442 1.8753442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 692.427 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.50000 0.31250 222 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5658920 -3.5658920 -3.5645310 -3.5645310 -3.5564458 -3.5564458 -3.1242577 -3.1242577 -3.1238313 -3.1238313 -3.1233892 -3.1233892 -3.1233052 -3.1233052 -3.1225664 -3.1225664 -0.5900755 -0.5900755 -0.0145602 -0.0145602 0.1158959 0.1158959 0.1256293 0.1256293 0.2389402 0.2389402 0.2597957 0.2597957 0.2722374 0.2722374 0.4291935 0.4291935 0.4654303 0.4654303 0.7486142 0.7486142 0.9028769 0.9028769 0.9890812 0.9890812 1.1133261 1.1133261 1.3054451 1.3054451 1.3804426 1.3804426 1.5043648 1.5043648 1.5475091 1.5475091 1.7113541 1.7113541 1.8013302 1.8013302 1.9373998 1.9373998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 684.818 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.291 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.50000 0.37500 223 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5658920 -3.5658920 -3.5645311 -3.5645311 -3.5564462 -3.5564462 -3.1242556 -3.1242556 -3.1238293 -3.1238293 -3.1233955 -3.1233955 -3.1232989 -3.1232989 -3.1225673 -3.1225673 -0.5898061 -0.5898061 -0.0202133 -0.0202133 0.1183917 0.1183917 0.1282703 0.1282703 0.2389046 0.2389046 0.2594718 0.2594718 0.2715290 0.2715290 0.4380658 0.4380658 0.4681594 0.4681594 0.7306054 0.7306054 0.9122660 0.9122660 0.9779903 0.9779903 1.1124911 1.1124911 1.3164182 1.3164182 1.4147342 1.4147342 1.4947908 1.4947908 1.5409835 1.5409835 1.6654406 1.6654406 1.7600949 1.7600949 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 648.837 Mflops Seclr4(Backtransform (CPU)) : 0.010 390.749 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.04167 0.50000 0.43750 224 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5658919 -3.5658919 -3.5645303 -3.5645303 -3.5564457 -3.5564457 -3.1242533 -3.1242533 -3.1238251 -3.1238251 -3.1233892 -3.1233892 -3.1232835 -3.1232835 -3.1225672 -3.1225672 -0.5896251 -0.5896251 -0.0237532 -0.0237532 0.1192825 0.1192825 0.1305680 0.1305680 0.2388913 0.2388913 0.2592405 0.2592405 0.2710784 0.2710784 0.4439270 0.4439270 0.4705681 0.4705681 0.7186038 0.7186038 0.9198822 0.9198822 0.9704605 0.9704605 1.1070460 1.1070460 1.3327571 1.3327571 1.4443075 1.4443075 1.4805172 1.4805172 1.5420317 1.5420317 1.6300262 1.6300262 1.7303440 1.7303440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.291 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.04167 0.50000 0.50000 225 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5658922 -3.5658922 -3.5645308 -3.5645308 -3.5564464 -3.5564464 -3.1242551 -3.1242551 -3.1238361 -3.1238361 -3.1233987 -3.1233987 -3.1232975 -3.1232975 -3.1225707 -3.1225707 -0.5895616 -0.5895616 -0.0249572 -0.0249572 0.1194983 0.1194983 0.1314272 0.1314272 0.2388806 0.2388806 0.2591507 0.2591507 0.2709210 0.2709210 0.4459246 0.4459246 0.4715835 0.4715835 0.7143640 0.7143640 0.9229468 0.9229468 0.9676995 0.9676995 1.1042445 1.1042445 1.3413599 1.3413599 1.4516472 1.4516472 1.4797226 1.4797226 1.5419355 1.5419355 1.6156968 1.6156968 1.7192982 1.7192982 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 554 allocate HS 2.3 MB allocate Z 12.7 MB allocate spanel 0.5 MB dimensions 554 128 allocate hpanel 0.5 MB dimensions 554 128 allocate spanelus 0.5 MB dimensions 554 128 allocate slen 0.5 MB dimensions 554 128 allocate x2 0.5 MB dimensions 554 128 allocate legendre 7.0 MB dimensions 554 13 128 allocate al,bl (row) 0.2 MB dimensions 554 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 554 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 554 2 allocate phsc 0.0 MB dimensions 554 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2833.858 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1700.315 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 566.772 Mflops Seclr4(Backtransform (CPU)) : 0.010 429.682 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.08333 0.00000 226 MATRIX SIZE 554 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5694950 -3.5687943 -3.5615742 -3.5608911 -3.5573398 -3.5555854 -3.1243568 -3.1242189 -3.1238117 -3.1238108 -3.1233413 -3.1233379 -3.1233139 -3.1233069 -3.1226083 -3.1225593 -0.6557167 -0.5696035 -0.0299529 0.0834123 0.0840957 0.0989106 0.1411527 0.1562893 0.1583451 0.2849264 0.2872940 0.3179098 0.3250049 0.3328681 0.3853179 0.4409875 0.4923378 0.5113396 0.6400464 0.7515564 0.8248143 0.8836859 0.9119913 0.9409157 1.2164863 1.2629800 1.2994252 1.3394388 1.3719219 1.4032818 1.4033421 1.4769202 1.4901268 1.5301932 1.5872027 1.5872869 1.7721378 1.7953738 1.8200060 1.9832556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 555 allocate HS 2.4 MB allocate Z 12.7 MB allocate spanel 0.5 MB dimensions 555 128 allocate hpanel 0.5 MB dimensions 555 128 allocate spanelus 0.5 MB dimensions 555 128 allocate slen 0.5 MB dimensions 555 128 allocate x2 0.5 MB dimensions 555 128 allocate legendre 7.0 MB dimensions 555 13 128 allocate al,bl (row) 0.2 MB dimensions 555 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 555 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 555 2 allocate phsc 0.0 MB dimensions 555 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2849.231 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1554.126 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 569.846 Mflops Seclr4(Backtransform (CPU)) : 0.020 219.468 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.08333 0.08333 0.06250 227 MATRIX SIZE 555 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694950 -3.5687943 -3.5615745 -3.5608899 -3.5573402 -3.5555853 -3.1243557 -3.1242422 -3.1238109 -3.1237774 -3.1233696 -3.1233446 -3.1233127 -3.1233008 -3.1226068 -3.1225715 -0.6550733 -0.5705113 -0.0290089 0.0794835 0.0865645 0.0981019 0.1422781 0.1568686 0.1585723 0.2850405 0.2877948 0.3184200 0.3249882 0.3330183 0.3854969 0.4362276 0.4955898 0.5093936 0.6426415 0.7526020 0.8253330 0.8856924 0.9131499 0.9404205 1.2142045 1.2424184 1.3091682 1.3193569 1.3718615 1.3946695 1.4214595 1.4884912 1.4932971 1.5310537 1.5868609 1.6022243 1.7740234 1.7969796 1.8182520 1.9781122 1.9851276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 551 2 allocate phsc 0.0 MB dimensions 551 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1858.713 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1672.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 557.614 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.631 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.08333 0.08333 0.12500 228 MATRIX SIZE 551 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694930 -3.5687930 -3.5615748 -3.5608900 -3.5573405 -3.5555814 -3.1243448 -3.1242430 -3.1238085 -3.1237750 -3.1233653 -3.1233370 -3.1233093 -3.1232931 -3.1225796 -3.1225688 -0.6531649 -0.5731683 -0.0262164 0.0738786 0.0879668 0.0959970 0.1452920 0.1576423 0.1599896 0.2854020 0.2891557 0.3200072 0.3249742 0.3334742 0.3860501 0.4257569 0.5012237 0.5038930 0.6509013 0.7556455 0.8267829 0.8906636 0.9162968 0.9399881 1.1979235 1.2109857 1.2957745 1.3146652 1.3570265 1.3890714 1.4423650 1.5053650 1.5172653 1.5335306 1.5945305 1.6382448 1.7657957 1.7943904 1.8385141 1.9193014 1.9847877 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.08333 0.18750 229 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694922 -3.5687912 -3.5615747 -3.5608893 -3.5573397 -3.5555802 -3.1243414 -3.1242216 -3.1237941 -3.1237722 -3.1233410 -3.1233207 -3.1233024 -3.1232812 -3.1225748 -3.1225350 -0.6500627 -0.5773840 -0.0216955 0.0670926 0.0882258 0.0932445 0.1494205 0.1578635 0.1628683 0.2859198 0.2909718 0.3227683 0.3249540 0.3341921 0.3869808 0.4144040 0.4957324 0.5041568 0.6654230 0.7603915 0.8289430 0.8951331 0.9204832 0.9429736 1.1545794 1.1929603 1.2871662 1.3075400 1.3244594 1.3987223 1.4588608 1.5127240 1.5270833 1.5689790 1.6183659 1.6835909 1.7375375 1.8132535 1.8623617 1.8723256 1.9714259 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.08333 0.25000 230 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694917 -3.5687904 -3.5615748 -3.5608893 -3.5573397 -3.5555804 -3.1243378 -3.1242185 -3.1238004 -3.1237687 -3.1233396 -3.1233308 -3.1232964 -3.1232768 -3.1225761 -3.1225409 -0.6458989 -0.5828505 -0.0156423 0.0593233 0.0877081 0.0904193 0.1538812 0.1579422 0.1661857 0.2865320 0.2927372 0.3249296 0.3266313 0.3350761 0.3882807 0.4045133 0.4861113 0.5029898 0.6855508 0.7663603 0.8316257 0.8951215 0.9242773 0.9529595 1.1090266 1.1748496 1.2791230 1.2889773 1.3021387 1.4140622 1.4738688 1.4981065 1.5568938 1.6087967 1.6436230 1.7171501 1.7274564 1.8162298 1.8461301 1.9086328 1.9479858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.194 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.08333 0.31250 231 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694915 -3.5687900 -3.5615746 -3.5608905 -3.5573386 -3.5555801 -3.1243389 -3.1242155 -3.1238017 -3.1237691 -3.1233417 -3.1233194 -3.1232913 -3.1232902 -3.1225524 -3.1225364 -0.6409020 -0.5891386 -0.0083271 0.0507871 0.0868088 0.0879268 0.1579853 0.1580360 0.1693113 0.2871593 0.2941246 0.3249055 0.3311215 0.3360065 0.3898834 0.3970754 0.4763724 0.4988115 0.7091284 0.7727479 0.8346713 0.8909808 0.9262243 0.9687873 1.0669836 1.1613511 1.2551087 1.2570367 1.3120321 1.4328076 1.4818519 1.4890901 1.5928477 1.6228348 1.6679793 1.7259466 1.7307442 1.8199206 1.8748914 1.9313951 1.9497321 1.9601371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.030 142.510 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.08333 0.37500 232 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694910 -3.5687910 -3.5615744 -3.5608898 -3.5573394 -3.5555803 -3.1243384 -3.1242104 -3.1237983 -3.1237747 -3.1233296 -3.1233224 -3.1233135 -3.1232947 -3.1225777 -3.1225356 -0.6354992 -0.5956271 -0.0001427 0.0417907 0.0858943 0.0859982 0.1580178 0.1613886 0.1718142 0.2877093 0.2949950 0.3248889 0.3353264 0.3368610 0.3915912 0.3923480 0.4678726 0.4936040 0.7329603 0.7781885 0.8377854 0.8854908 0.9257362 0.9861768 1.0317946 1.1556839 1.2258987 1.2323371 1.3258308 1.4527456 1.4694502 1.5013121 1.6020909 1.6318741 1.6980554 1.7137046 1.7504834 1.8587600 1.8702570 1.9019531 1.9402921 1.9872730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.08333 0.43750 233 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694896 -3.5687905 -3.5615742 -3.5608905 -3.5573391 -3.5555788 -3.1243506 -3.1242075 -3.1237862 -3.1237708 -3.1233172 -3.1232965 -3.1232906 -3.1232796 -3.1225782 -3.1225279 -0.6306384 -0.6012087 0.0081276 0.0330642 0.0847979 0.0852355 0.1580400 0.1635561 0.1734180 0.2880880 0.2954526 0.3248688 0.3374639 0.3382580 0.3900104 0.3929984 0.4619936 0.4894073 0.7527158 0.7807956 0.8403474 0.8809679 0.9239319 1.0002506 1.0074129 1.1574499 1.2051042 1.2112266 1.3375597 1.4596707 1.4696813 1.5131682 1.5804250 1.6587716 1.6806058 1.7614349 1.7791516 1.8306743 1.8514909 1.8953172 1.9302032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1268.944 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1691.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 548.733 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.347 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.08333 0.50000 234 MATRIX SIZE 534 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5694891 -3.5687897 -3.5615744 -3.5608906 -3.5573406 -3.5555779 -3.1243514 -3.1241954 -3.1237749 -3.1237646 -3.1233053 -3.1232985 -3.1232881 -3.1232762 -3.1225894 -3.1225188 -0.6284272 -0.6036719 0.0130008 0.0280416 0.0843947 0.0849963 0.1580461 0.1643056 0.1739678 0.2882284 0.2955866 0.3248637 0.3376791 0.3392888 0.3893630 0.3935602 0.4598785 0.4877994 0.7614851 0.7806025 0.8413905 0.8791928 0.9229655 0.9984807 1.0058208 1.1604609 1.1973459 1.2016590 1.3422993 1.4558525 1.4767729 1.5192552 1.5705097 1.6532753 1.6939319 1.7943888 1.7958163 1.8149798 1.8286703 1.8596974 1.9747052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1512.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 568.803 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.750 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.00000 235 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694924 -3.5684564 -3.5619130 -3.5608996 -3.5573000 -3.5556222 -3.1243412 -3.1241993 -3.1238024 -3.1237810 -3.1233444 -3.1233360 -3.1233192 -3.1233011 -3.1225981 -3.1225522 -0.6523147 -0.5693518 -0.0243986 0.0770140 0.0871100 0.1004746 0.1305791 0.1547032 0.1618449 0.2837955 0.2867686 0.3068354 0.3217322 0.3271516 0.3878034 0.4431796 0.4778499 0.5058444 0.6601963 0.7602116 0.8375730 0.8850850 0.9225087 0.9550018 1.1795763 1.2447894 1.2621288 1.3282198 1.3802549 1.4152996 1.4165896 1.4879314 1.4900863 1.5626535 1.5899275 1.5966370 1.7940951 1.8196903 1.8353139 1.9952180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 549 2 allocate phsc 0.0 MB dimensions 549 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2757.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1654.691 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 580.594 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.654 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.06250 236 MATRIX SIZE 549 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694914 -3.5684559 -3.5619129 -3.5608999 -3.5572997 -3.5556221 -3.1243355 -3.1242111 -3.1238012 -3.1237789 -3.1233582 -3.1233234 -3.1233157 -3.1232987 -3.1225972 -3.1225527 -0.6516875 -0.5702158 -0.0236036 0.0748233 0.0878853 0.0995399 0.1318981 0.1553922 0.1619005 0.2838989 0.2872013 0.3074357 0.3217213 0.3272570 0.3880318 0.4374162 0.4824588 0.5042680 0.6620475 0.7614749 0.8385762 0.8867539 0.9227145 0.9549048 1.1767161 1.2232469 1.2781243 1.3128417 1.3777792 1.3934762 1.4442311 1.4875959 1.5087413 1.5571897 1.5903521 1.6109326 1.7839560 1.8240064 1.8401048 1.9693249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.12500 237 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694910 -3.5684548 -3.5619132 -3.5608996 -3.5573000 -3.5556182 -3.1243313 -3.1242016 -3.1237960 -3.1237771 -3.1233567 -3.1233176 -3.1233087 -3.1232952 -3.1225741 -3.1225369 -0.6498277 -0.5727475 -0.0212428 0.0696804 0.0889502 0.0972085 0.1353216 0.1572156 0.1621158 0.2842247 0.2883111 0.3092848 0.3217060 0.3275816 0.3887229 0.4261918 0.4887058 0.5010354 0.6681394 0.7651151 0.8412523 0.8911206 0.9232056 0.9552239 1.1629090 1.1965743 1.2868968 1.2902519 1.3604400 1.3870988 1.4597566 1.5178609 1.5271996 1.5542805 1.5979473 1.6434093 1.7560175 1.8366319 1.8569398 1.9153185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.570 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.18750 238 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694905 -3.5684546 -3.5619134 -3.5608995 -3.5573008 -3.5556172 -3.1243353 -3.1242058 -3.1237966 -3.1237751 -3.1233528 -3.1233290 -3.1233089 -3.1232883 -3.1225760 -3.1225302 -0.6468053 -0.5767700 -0.0173936 0.0629861 0.0893594 0.0942969 0.1398396 0.1593837 0.1628104 0.2847065 0.2896567 0.3124757 0.3216819 0.3280894 0.3898758 0.4150595 0.4861431 0.5013312 0.6794872 0.7707565 0.8449224 0.8958797 0.9236041 0.9578863 1.1324667 1.1752697 1.2755464 1.2850189 1.3334978 1.3917104 1.4736962 1.5277870 1.5560585 1.5623995 1.6275171 1.6830799 1.7250812 1.8524123 1.8554182 1.8953644 1.9969178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.25000 239 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694895 -3.5684542 -3.5619137 -3.5608996 -3.5573007 -3.5556173 -3.1243331 -3.1242140 -3.1237955 -3.1237736 -3.1233466 -3.1233326 -3.1233125 -3.1232910 -3.1225708 -3.1225389 -0.6427505 -0.5819967 -0.0121784 0.0553109 0.0891171 0.0914225 0.1445921 0.1606440 0.1646791 0.2852962 0.2908274 0.3167563 0.3216516 0.3287569 0.3914770 0.4060246 0.4775570 0.5017886 0.6963036 0.7778423 0.8490752 0.8976765 0.9229685 0.9656489 1.0942112 1.1574885 1.2576811 1.2883396 1.3051449 1.4010574 1.4887613 1.5165987 1.5845621 1.5933936 1.6471844 1.7089723 1.7320327 1.8108650 1.8820794 1.9253390 1.9754561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 589.704 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.979 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.31250 240 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694886 -3.5684540 -3.5619138 -3.5609011 -3.5572991 -3.5556170 -3.1243406 -3.1242135 -3.1237951 -3.1237783 -3.1233362 -3.1233289 -3.1233101 -3.1232941 -3.1225522 -3.1225332 -0.6378861 -0.5880240 -0.0057748 0.0469747 0.0884943 0.0889428 0.1489450 0.1610571 0.1671507 0.2859285 0.2916614 0.3212127 0.3217415 0.3295725 0.3934211 0.3998966 0.4679269 0.4993644 0.7172554 0.7855074 0.8534517 0.8952887 0.9199437 0.9791341 1.0561741 1.1454712 1.2327863 1.2738298 1.3053483 1.4139926 1.4997335 1.5026620 1.6093862 1.6311446 1.6387067 1.7290124 1.7511939 1.8114072 1.9093873 1.9393009 1.9609865 1.9988844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 451.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.08333 0.12500 0.37500 241 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694881 -3.5684539 -3.5619136 -3.5609009 -3.5573002 -3.5556169 -3.1243408 -3.1242078 -3.1237940 -3.1237768 -3.1233421 -3.1233192 -3.1233049 -3.1232912 -3.1225702 -3.1225373 -0.6326269 -0.5942619 0.0015624 0.0382579 0.0870536 0.0877986 0.1524193 0.1612214 0.1692741 0.2865000 0.2921371 0.3215697 0.3250881 0.3305701 0.3950896 0.3970951 0.4592211 0.4952934 0.7395392 0.7922782 0.8577706 0.8901746 0.9148049 0.9950986 1.0234336 1.1405350 1.2101688 1.2450235 1.3248162 1.4295000 1.4841320 1.5079682 1.5965933 1.6674310 1.6734002 1.7075795 1.7825912 1.8577704 1.8983123 1.9062786 1.9353980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.229 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.43750 242 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694872 -3.5684533 -3.5619135 -3.5609008 -3.5572998 -3.5556164 -3.1243451 -3.1242027 -3.1237833 -3.1237715 -3.1233331 -3.1233004 -3.1232889 -3.1232846 -3.1225756 -3.1225331 -0.6278908 -0.5996485 0.0093577 0.0296393 0.0858846 0.0872747 0.1546567 0.1612959 0.1706528 0.2869097 0.2923729 0.3215575 0.3271572 0.3316183 0.3949520 0.3979245 0.4530204 0.4916393 0.7586599 0.7960855 0.8613535 0.8847104 0.9099282 0.9992404 1.0098832 1.1402676 1.1968120 1.2202973 1.3425215 1.4449741 1.4697064 1.5046016 1.5869474 1.6696666 1.7095092 1.7309183 1.8111633 1.8513156 1.8684103 1.8879419 1.9219645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 532.379 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.694 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.12500 0.50000 243 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694874 -3.5684534 -3.5619130 -3.5609008 -3.5572992 -3.5556158 -3.1243441 -3.1242044 -3.1237828 -3.1237742 -3.1233205 -3.1232996 -3.1232956 -3.1232819 -3.1225776 -3.1225277 -0.6257320 -0.6020354 0.0147022 0.0240194 0.0854895 0.0870815 0.1554285 0.1613201 0.1711292 0.2870592 0.2924423 0.3215551 0.3277506 0.3320957 0.3948555 0.3985818 0.4507379 0.4901762 0.7670722 0.7966413 0.8628721 0.8821808 0.9079566 0.9911947 1.0149881 1.1405446 1.1955086 1.2075148 1.3501945 1.4526761 1.4636939 1.4995508 1.5858917 1.6603932 1.7310688 1.7641620 1.8074982 1.8345635 1.8572778 1.8602943 1.9713229 1.9877301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.00000 244 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694152 -3.5680624 -3.5623083 -3.5609828 -3.5572450 -3.5556719 -3.1243025 -3.1241992 -3.1237877 -3.1237744 -3.1233439 -3.1233248 -3.1233230 -3.1232922 -3.1225858 -3.1225455 -0.6476852 -0.5691641 -0.0167485 0.0692492 0.0909254 0.1019721 0.1166511 0.1527268 0.1667398 0.2793525 0.2859117 0.2985756 0.3172034 0.3207800 0.3909790 0.4419010 0.4608639 0.5021925 0.6817127 0.7687574 0.8467686 0.8998275 0.9369334 0.9696266 1.1471429 1.2225284 1.2275394 1.3147915 1.3750770 1.4205948 1.4243872 1.4811095 1.5072043 1.6088005 1.6124666 1.6198652 1.7650656 1.8700903 1.8769937 1.9657617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.06250 245 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694154 -3.5680626 -3.5623090 -3.5609829 -3.5572453 -3.5556701 -3.1243029 -3.1242010 -3.1237755 -3.1237708 -3.1233506 -3.1233247 -3.1233113 -3.1232949 -3.1225774 -3.1225387 -0.6470815 -0.5699680 -0.0161956 0.0675206 0.0912286 0.1007563 0.1184577 0.1533823 0.1667553 0.2794717 0.2862021 0.2992043 0.3171917 0.3208683 0.3912578 0.4345455 0.4675695 0.5009373 0.6825726 0.7703197 0.8485974 0.9008293 0.9358856 0.9702545 1.1430177 1.2016077 1.2469306 1.3053543 1.3693929 1.3873113 1.4649838 1.4893182 1.5164886 1.5864585 1.6179438 1.6391589 1.7582055 1.8652482 1.8848526 1.9550884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.12500 246 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694152 -3.5680626 -3.5623091 -3.5609830 -3.5572457 -3.5556692 -3.1243026 -3.1242012 -3.1237752 -3.1237734 -3.1233612 -3.1233239 -3.1233101 -3.1232936 -3.1225677 -3.1225328 -0.6452919 -0.5723255 -0.0145333 0.0629715 0.0917401 0.0981355 0.1226997 0.1551729 0.1667965 0.2798166 0.2869033 0.3011123 0.3171728 0.3211294 0.3920967 0.4230798 0.4758468 0.4983734 0.6858613 0.7747223 0.8534531 0.9035545 0.9331388 0.9720778 1.1279008 1.1835130 1.2570144 1.2861179 1.3554043 1.3717306 1.4850865 1.5267707 1.5316454 1.5717754 1.6279461 1.6643648 1.7357057 1.8724963 1.8923824 1.9219324 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.596 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.18750 247 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694148 -3.5680627 -3.5623097 -3.5609832 -3.5572465 -3.5556682 -3.1243129 -3.1242013 -3.1237790 -3.1237739 -3.1233583 -3.1233408 -3.1233200 -3.1232885 -3.1225697 -3.1225246 -0.6423850 -0.5760790 -0.0117596 0.0566773 0.0919627 0.0952443 0.1278680 0.1576655 0.1668633 0.2803839 0.2876566 0.3042255 0.3171415 0.3215721 0.3934914 0.4130637 0.4766346 0.4980784 0.6931290 0.7813158 0.8597596 0.9067323 0.9296283 0.9754359 1.1025749 1.1671332 1.2490284 1.2762025 1.3392372 1.3702814 1.4993147 1.5303012 1.5571297 1.5894028 1.6519393 1.6907688 1.7102360 1.8584039 1.8994139 1.9233486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.25000 248 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694145 -3.5680627 -3.5623097 -3.5609832 -3.5572465 -3.5556681 -3.1243143 -3.1242075 -3.1237790 -3.1237736 -3.1233423 -3.1233391 -3.1233155 -3.1232959 -3.1225581 -3.1225342 -0.6384876 -0.5809699 -0.0078834 0.0493729 0.0917926 0.0925687 0.1330770 0.1603527 0.1669527 0.2811403 0.2882083 0.3080484 0.3171106 0.3222031 0.3953908 0.4059295 0.4700515 0.4992911 0.7055038 0.7893285 0.8657733 0.9073182 0.9266959 0.9815767 1.0725293 1.1496643 1.2295199 1.2811308 1.3203527 1.3750971 1.5142882 1.5239122 1.5684718 1.6279255 1.6497364 1.7189081 1.7319521 1.8179731 1.9215005 1.9459980 1.9949814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.997 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.31250 249 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694137 -3.5680620 -3.5623095 -3.5609828 -3.5572449 -3.5556685 -3.1243101 -3.1242003 -3.1237800 -3.1237699 -3.1233462 -3.1233269 -3.1233039 -3.1232923 -3.1225498 -3.1225303 -0.6338153 -0.5866298 -0.0029430 0.0414997 0.0902814 0.0914183 0.1377344 0.1627802 0.1670725 0.2820380 0.2884849 0.3117064 0.3170817 0.3230332 0.3975358 0.4023660 0.4609525 0.4984562 0.7226942 0.7977114 0.8700430 0.9029920 0.9250537 0.9913894 1.0419035 1.1360751 1.2079361 1.2815762 1.3116350 1.3840096 1.5093654 1.5236572 1.5870806 1.6282435 1.6707454 1.7499761 1.7741096 1.7963942 1.9168518 1.9539030 1.9844233 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 549.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.997 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.37500 250 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694130 -3.5680621 -3.5623093 -3.5609831 -3.5572460 -3.5556678 -3.1243107 -3.1241980 -3.1237801 -3.1237704 -3.1233435 -3.1233260 -3.1233010 -3.1232984 -3.1225623 -3.1225251 -0.6287653 -0.5925131 0.0029730 0.0333609 0.0885836 0.0909590 0.1413953 0.1646046 0.1672450 0.2829606 0.2884771 0.3144029 0.3170546 0.3239437 0.3991513 0.4026056 0.4520105 0.4956719 0.7427460 0.8045249 0.8710957 0.8965022 0.9239810 1.0010541 1.0171024 1.1275684 1.1924894 1.2563816 1.3314221 1.3965707 1.4921482 1.5110069 1.6051895 1.6381793 1.7113194 1.7340249 1.8183969 1.8275542 1.8722245 1.9345597 1.9787851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.997 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.43750 251 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694124 -3.5680615 -3.5623093 -3.5609833 -3.5572460 -3.5556678 -3.1243156 -3.1241954 -3.1237794 -3.1237673 -3.1233419 -3.1233236 -3.1232997 -3.1232943 -3.1225677 -3.1225276 -0.6242127 -0.5976204 0.0097289 0.0252251 0.0875304 0.0906161 0.1437318 0.1656273 0.1674835 0.2837149 0.2883176 0.3158988 0.3170285 0.3246769 0.4003810 0.4046256 0.4451537 0.4927226 0.7617101 0.8068289 0.8689163 0.8922168 0.9236943 0.9902650 1.0190903 1.1210088 1.1902321 1.2291206 1.3540391 1.4108903 1.4758060 1.4868646 1.6155828 1.6698719 1.7147277 1.7531583 1.8104634 1.8571824 1.8807238 1.9066667 1.9451455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.020 212.979 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.16667 0.50000 252 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694123 -3.5680627 -3.5623100 -3.5609828 -3.5572454 -3.5556680 -3.1243249 -3.1242115 -3.1237747 -3.1237710 -3.1233523 -3.1233143 -3.1233023 -3.1232813 -3.1225729 -3.1225305 -0.6221319 -0.5998958 0.0163321 0.0181514 0.0871678 0.0904894 0.1445384 0.1659228 0.1676184 0.2840200 0.2882169 0.3163687 0.3169994 0.3249534 0.4009838 0.4056710 0.4424650 0.4914755 0.7709678 0.8056526 0.8674602 0.8909280 0.9239060 0.9830226 1.0235181 1.1177104 1.1974717 1.2119314 1.3648069 1.4191665 1.4691015 1.4724454 1.6207330 1.6793741 1.7278901 1.7566024 1.7949819 1.8627412 1.9007023 1.9011406 1.9494586 1.9585727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1539.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 570.336 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.071 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.20833 0.00000 253 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5692675 -3.5676213 -3.5627543 -3.5611385 -3.5571762 -3.5557352 -3.1242736 -3.1241849 -3.1237722 -3.1237675 -3.1233302 -3.1233285 -3.1233014 -3.1232860 -3.1225767 -3.1225376 -0.6419627 -0.5691964 -0.0071445 0.0604652 0.0937340 0.1020492 0.1035780 0.1503056 0.1729481 0.2713975 0.2846345 0.2943828 0.3115262 0.3140770 0.3944681 0.4372867 0.4447398 0.4983521 0.7037239 0.7771633 0.8504446 0.9233926 0.9601821 0.9791959 1.1203712 1.1974780 1.1999123 1.3069059 1.3550012 1.4172750 1.4320220 1.4642343 1.5489073 1.6356581 1.6535495 1.6664743 1.7388407 1.8874954 1.9142811 1.9585046 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.20833 0.06250 254 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5692675 -3.5676214 -3.5627553 -3.5611395 -3.5571770 -3.5557338 -3.1242939 -3.1241918 -3.1237833 -3.1237746 -3.1233532 -3.1233347 -3.1233028 -3.1232898 -3.1225763 -3.1225364 -0.6413906 -0.5699243 -0.0069825 0.0589091 0.0937958 0.1002553 0.1063801 0.1508967 0.1729314 0.2715261 0.2847868 0.2949296 0.3115040 0.3141619 0.3947907 0.4279067 0.4542735 0.4972556 0.7032409 0.7791233 0.8528189 0.9237024 0.9569442 0.9818762 1.1142294 1.1830764 1.2169914 1.3014023 1.3480405 1.3843788 1.4577335 1.4924480 1.5514083 1.6074049 1.6663908 1.6793512 1.7333916 1.8833610 1.9212468 1.9579196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.20833 0.12500 255 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5692675 -3.5676226 -3.5627559 -3.5611397 -3.5571778 -3.5557334 -3.1243026 -3.1242062 -3.1237901 -3.1237843 -3.1233615 -3.1233456 -3.1233239 -3.1232924 -3.1225693 -3.1225363 -0.6396950 -0.5720609 -0.0064324 0.0547350 0.0939273 0.0982658 0.1109815 0.1525217 0.1728848 0.2719403 0.2851308 0.2964915 0.3114815 0.3144375 0.3957588 0.4172872 0.4644429 0.4948042 0.7029476 0.7843540 0.8590080 0.9246870 0.9502445 0.9871631 1.0969596 1.1747852 1.2262756 1.2871878 1.3385898 1.3592335 1.4805662 1.5427074 1.5547028 1.5823576 1.6756931 1.6988304 1.7170480 1.8898961 1.9132831 1.9601363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.20833 0.18750 256 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5692674 -3.5676227 -3.5627561 -3.5611401 -3.5571789 -3.5557330 -3.1243031 -3.1242061 -3.1237892 -3.1237765 -3.1233599 -3.1233504 -3.1233234 -3.1232986 -3.1225689 -3.1225474 -0.6369429 -0.5754716 -0.0053353 0.0488874 0.0939403 0.0964533 0.1163169 0.1548135 0.1727953 0.2726712 0.2854165 0.2988343 0.3114522 0.3149120 0.3973202 0.4093317 0.4684970 0.4937679 0.7052853 0.7916463 0.8662406 0.9265497 0.9429677 0.9929489 1.0739229 1.1661272 1.2192401 1.2768842 1.3352535 1.3490293 1.4949018 1.5501673 1.5577072 1.6142536 1.6863249 1.7004378 1.7163191 1.8795265 1.9149844 1.9728045 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1431.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.510 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.20833 0.25000 257 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5692667 -3.5676222 -3.5627561 -3.5611395 -3.5571784 -3.5557326 -3.1243015 -3.1242039 -3.1237867 -3.1237758 -3.1233474 -3.1233382 -3.1233128 -3.1232944 -3.1225555 -3.1225367 -0.6332564 -0.5799323 -0.0034963 0.0421272 0.0932618 0.0953814 0.1216744 0.1573437 0.1726448 0.2737298 0.2854564 0.3014239 0.3114200 0.3155863 0.3992806 0.4050645 0.4645934 0.4952708 0.7123288 0.7999188 0.8704021 0.9294907 0.9366597 0.9990264 1.0500089 1.1514440 1.2022360 1.2807166 1.3279930 1.3498592 1.4997098 1.5424983 1.5619072 1.6633329 1.6656054 1.7249530 1.7471332 1.8454212 1.9255233 1.9887386 1.9986090 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1297.674 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 546.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.20833 0.31250 258 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5692666 -3.5676222 -3.5627556 -3.5611389 -3.5571767 -3.5557328 -3.1242953 -3.1242008 -3.1237892 -3.1237721 -3.1233506 -3.1233348 -3.1233007 -3.1232980 -3.1225509 -3.1225308 -0.6288420 -0.5851191 -0.0007628 0.0349667 0.0918476 0.0952181 0.1264576 0.1597339 0.1724240 0.2750692 0.2851635 0.3036352 0.3113968 0.3163658 0.4011778 0.4050922 0.4565309 0.4960203 0.7248087 0.8077082 0.8684359 0.9297715 0.9359515 1.0040300 1.0292716 1.1344590 1.1867202 1.2845826 1.3233567 1.3560204 1.4946848 1.5378296 1.5655198 1.6509444 1.7132783 1.7559256 1.7835416 1.8243047 1.8878672 1.9901997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 798.569 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.20833 0.37500 259 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5692663 -3.5676223 -3.5627555 -3.5611388 -3.5571773 -3.5557327 -3.1242954 -3.1242015 -3.1237860 -3.1237766 -3.1233537 -3.1233336 -3.1233041 -3.1232937 -3.1225628 -3.1225286 -0.6240740 -0.5905404 0.0029204 0.0278131 0.0905540 0.0952574 0.1302085 0.1616980 0.1721517 0.2765657 0.2845086 0.3051371 0.3113710 0.3170628 0.4036212 0.4079873 0.4474715 0.4947995 0.7418225 0.8116370 0.8625627 0.9260991 0.9410480 0.9967608 1.0248870 1.1172734 1.1818882 1.2650300 1.3418614 1.3669263 1.4729757 1.5221081 1.5875382 1.6550420 1.7554120 1.7734447 1.7918592 1.8389104 1.8585364 1.9705905 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 884.556 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.20833 0.43750 260 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5692662 -3.5676225 -3.5627559 -3.5611398 -3.5571775 -3.5557328 -3.1243058 -3.1242060 -3.1237926 -3.1237826 -3.1233614 -3.1233363 -3.1233036 -3.1232995 -3.1225640 -3.1225369 -0.6197715 -0.5952788 0.0073855 0.0211454 0.0896994 0.0953032 0.1325933 0.1630055 0.1718976 0.2779546 0.2836696 0.3059393 0.3113502 0.3175150 0.4062747 0.4118422 0.4395006 0.4928406 0.7606466 0.8067653 0.8594023 0.9226410 0.9461186 0.9827795 1.0327016 1.1017056 1.1905617 1.2375021 1.3676438 1.3803749 1.4488308 1.4958295 1.6250945 1.6629030 1.7518447 1.7646493 1.8143759 1.8485965 1.8947679 1.9407852 1.9760222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 868.114 Mflops Seclr4(Backtransform (CPU)) : 0.010 432.268 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.20833 0.50000 261 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5692680 -3.5676234 -3.5627547 -3.5611403 -3.5571776 -3.5557343 -3.1243099 -3.1242110 -3.1237919 -3.1237847 -3.1233594 -3.1233479 -3.1233160 -3.1233079 -3.1225712 -3.1225510 -0.6177989 -0.5974043 0.0107457 0.0170264 0.0894022 0.0953153 0.1334109 0.1634721 0.1717939 0.2786028 0.2831997 0.3061804 0.3113436 0.3176723 0.4073837 0.4141084 0.4358277 0.4919083 0.7722321 0.7993558 0.8594052 0.9210067 0.9486564 0.9765963 1.0373340 1.0946003 1.2055082 1.2161158 1.3840316 1.3856548 1.4362583 1.4822371 1.6552119 1.6582572 1.7424673 1.7467988 1.8367368 1.8703562 1.9066832 1.9298890 1.9513087 1.9784345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1431.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 839.808 Mflops Seclr4(Backtransform (CPU)) : 0.020 200.475 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.25000 0.00000 262 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5690508 -3.5671400 -3.5632442 -3.5613643 -3.5570963 -3.5558116 -3.1242879 -3.1242102 -3.1237938 -3.1237931 -3.1233534 -3.1233355 -3.1232974 -3.1232886 -3.1225912 -3.1225516 -0.6353215 -0.5696334 0.0041863 0.0511889 0.0814783 0.1017480 0.1054461 0.1474288 0.1803219 0.2630003 0.2828725 0.2909216 0.3048760 0.3075602 0.3977851 0.4306433 0.4308677 0.4937271 0.7260103 0.7862102 0.8534159 0.9416828 0.9786464 0.9970319 1.0981116 1.1742736 1.1803614 1.3102494 1.3300254 1.4002151 1.4442705 1.4546588 1.5998372 1.6583843 1.6773326 1.7225556 1.7362866 1.8542883 1.9395790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 812.002 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.218 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.25000 0.06250 263 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690502 -3.5671403 -3.5632446 -3.5613649 -3.5570964 -3.5558099 -3.1243015 -3.1242166 -3.1237969 -3.1237905 -3.1233611 -3.1233429 -3.1232952 -3.1232878 -3.1225785 -3.1225508 -0.6347895 -0.5702697 0.0036717 0.0497502 0.0826944 0.1015602 0.1060069 0.1479425 0.1802862 0.2631289 0.2829118 0.2913029 0.3048578 0.3076715 0.3981063 0.4197542 0.4428491 0.4927894 0.7238220 0.7886317 0.8561789 0.9406496 0.9752497 1.0005128 1.0902536 1.1715571 1.1899486 1.3061876 1.3230537 1.3836158 1.4343037 1.5026924 1.5970497 1.6228920 1.7099434 1.7199504 1.7346878 1.8609084 1.9356521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 728.002 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.218 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.25000 0.12500 264 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690496 -3.5671400 -3.5632443 -3.5613652 -3.5570967 -3.5558091 -3.1242912 -3.1242136 -3.1237995 -3.1237963 -3.1233526 -3.1233431 -3.1233002 -3.1232910 -3.1225751 -3.1225323 -0.6332141 -0.5721415 0.0023785 0.0459183 0.0857141 0.1007752 0.1078967 0.1493574 0.1801767 0.2635446 0.2829565 0.2923247 0.3048429 0.3080042 0.3989802 0.4112504 0.4540458 0.4904974 0.7193551 0.7945332 0.8629257 0.9380970 0.9691048 1.0072290 1.0721573 1.1736955 1.1972571 1.2936752 1.3173431 1.3539342 1.4552845 1.5592084 1.5775055 1.6015459 1.7090555 1.7306323 1.7435183 1.8789941 1.9271110 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 688.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.417 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.25000 0.18750 265 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690500 -3.5671404 -3.5632443 -3.5613654 -3.5570971 -3.5558095 -3.1242952 -3.1242142 -3.1238039 -3.1237957 -3.1233624 -3.1233527 -3.1233020 -3.1232940 -3.1225723 -3.1225382 -0.6306602 -0.5751406 0.0008825 0.0405770 0.0892907 0.0995531 0.1109396 0.1513571 0.1799944 0.2643146 0.2828140 0.2937193 0.3048137 0.3085295 0.4000210 0.4065465 0.4611071 0.4887992 0.7163651 0.8019298 0.8690094 0.9362942 0.9636695 1.0139204 1.0518775 1.1728153 1.1920748 1.2838006 1.3216330 1.3365135 1.4710590 1.5535205 1.5760541 1.6339918 1.7054975 1.7267591 1.7608609 1.9049377 1.9103795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1496.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 877.688 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.25000 0.25000 266 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690504 -3.5671417 -3.5632450 -3.5613656 -3.5570990 -3.5558093 -3.1243058 -3.1242262 -3.1238328 -3.1238023 -3.1233797 -3.1233529 -3.1233346 -3.1233054 -3.1225742 -3.1225540 -0.6272445 -0.5790818 -0.0002067 0.0344652 0.0922114 0.0985698 0.1145858 0.1535639 0.1797403 0.2654805 0.2823202 0.2951150 0.3047818 0.3091485 0.4009105 0.4064429 0.4607246 0.4899984 0.7176943 0.8094994 0.8685761 0.9389381 0.9597881 1.0164402 1.0363546 1.1579061 1.1836095 1.2869402 1.3280895 1.3293858 1.4712537 1.5499178 1.5591281 1.6941769 1.6980460 1.7267075 1.7891768 1.8823639 1.9064159 1.9873934 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 849.174 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.963 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.25000 0.31250 267 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690500 -3.5671418 -3.5632445 -3.5613647 -3.5570963 -3.5558094 -3.1242957 -3.1242188 -3.1238043 -3.1237908 -3.1233646 -3.1233485 -3.1233052 -3.1233010 -3.1225573 -3.1225388 -0.6231613 -0.5836910 -0.0004585 0.0281814 0.0933000 0.0988396 0.1182288 0.1556507 0.1794527 0.2670483 0.2814056 0.2962269 0.3047639 0.3097433 0.4034079 0.4090430 0.4546061 0.4921400 0.7248048 0.8148040 0.8616746 0.9460956 0.9570579 1.0053323 1.0362894 1.1343543 1.1801715 1.2907586 1.3264253 1.3385359 1.4660841 1.5333656 1.5615605 1.6878232 1.7410064 1.7530166 1.8222630 1.8512290 1.8748377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 790.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.25000 0.37500 268 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690505 -3.5671419 -3.5632446 -3.5613647 -3.5570964 -3.5558093 -3.1243035 -3.1242214 -3.1238115 -3.1237886 -3.1233711 -3.1233439 -3.1233079 -3.1232942 -3.1225663 -3.1225359 -0.6187568 -0.5885420 0.0002623 0.0223089 0.0929147 0.1000503 0.1212882 0.1573364 0.1791632 0.2688726 0.2800664 0.2969657 0.3047453 0.3101670 0.4079696 0.4128143 0.4461382 0.4927351 0.7377020 0.8115866 0.8570558 0.9513631 0.9566686 0.9906600 1.0438357 1.1103214 1.1853178 1.2741703 1.3345665 1.3606760 1.4458086 1.5331396 1.5585418 1.6897386 1.7670681 1.7811437 1.8220774 1.8337643 1.8905095 1.9851551 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 834.725 Mflops Seclr4(Backtransform (CPU)) : 0.030 141.605 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.25000 0.43750 269 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690509 -3.5671419 -3.5632442 -3.5613659 -3.5570971 -3.5558096 -3.1243144 -3.1242218 -3.1238140 -3.1237907 -3.1233680 -3.1233560 -3.1233097 -3.1233023 -3.1225709 -3.1225453 -0.6147804 -0.5928171 0.0016292 0.0176669 0.0923662 0.1010202 0.1233087 0.1584307 0.1789470 0.2706305 0.2785952 0.2973614 0.3047314 0.3104088 0.4121702 0.4182469 0.4372054 0.4920808 0.7550167 0.7970548 0.8593207 0.9475036 0.9625167 0.9802440 1.0544247 1.0889664 1.1998117 1.2479527 1.3476317 1.3888376 1.4198015 1.5082308 1.5905589 1.6791298 1.7628454 1.7995388 1.8145868 1.8677927 1.9033883 1.9682257 1.9892758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 795.008 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.570 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.25000 0.50000 270 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5690513 -3.5671422 -3.5632434 -3.5613656 -3.5570960 -3.5558109 -3.1242985 -3.1242128 -3.1237938 -3.1237871 -3.1233701 -3.1233593 -3.1233104 -3.1232915 -3.1225597 -3.1225525 -0.6129517 -0.5947506 0.0024582 0.0157153 0.0921485 0.1013654 0.1240140 0.1588139 0.1788687 0.2714886 0.2778328 0.2974845 0.3047348 0.3104936 0.4136216 0.4233360 0.4311039 0.4916107 0.7704076 0.7818792 0.8614801 0.9447955 0.9658373 0.9760537 1.0643852 1.0752401 1.2208971 1.2225249 1.3562859 1.4040677 1.4063847 1.4925052 1.6195462 1.6562574 1.7609241 1.7946236 1.8417347 1.8780694 1.8934160 1.9649969 1.9895286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 849.174 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.29167 0.00000 271 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5687666 -3.5666264 -3.5637669 -3.5616551 -3.5570057 -3.5558984 -3.1242839 -3.1242161 -3.1238024 -3.1237884 -3.1233922 -3.1233512 -3.1233005 -3.1232883 -3.1225933 -3.1225768 -0.6279736 -0.5706709 0.0167829 0.0422282 0.0648833 0.1057162 0.1076773 0.1441387 0.1886990 0.2557229 0.2806057 0.2862454 0.2975866 0.3014927 0.3998460 0.4189504 0.4253831 0.4881449 0.7485379 0.7965779 0.8576865 0.9532001 0.9678872 1.0391929 1.0764701 1.1618061 1.1652080 1.3086331 1.3285525 1.3717153 1.4563586 1.4601045 1.6325149 1.6770856 1.6861262 1.7716110 1.7737342 1.8270567 1.9442294 1.9823004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.120 1304.923 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 803.030 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.365 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.29167 0.06250 272 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5687660 -3.5666255 -3.5637669 -3.5616553 -3.5570049 -3.5558965 -3.1242910 -3.1242154 -3.1238107 -3.1237872 -3.1233588 -3.1233345 -3.1233015 -3.1232833 -3.1225808 -3.1225561 -0.6274915 -0.5712028 0.0148880 0.0409671 0.0674120 0.1051172 0.1084995 0.1445683 0.1886450 0.2558416 0.2805578 0.2864352 0.2975751 0.3016127 0.3998185 0.4130791 0.4335600 0.4874208 0.7443669 0.7994230 0.8607752 0.9507054 0.9675404 1.0391784 1.0707668 1.1672800 1.1683153 1.2999839 1.3262354 1.3752084 1.4184792 1.5163745 1.6051998 1.6586575 1.7206165 1.7582350 1.7879509 1.8364521 1.9362640 1.9816700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.29167 0.12500 273 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5687667 -3.5666265 -3.5637673 -3.5616564 -3.5570053 -3.5558971 -3.1242910 -3.1242252 -3.1238150 -3.1238070 -3.1233665 -3.1233568 -3.1232995 -3.1232896 -3.1225751 -3.1225413 -0.6260661 -0.5727737 0.0103722 0.0375427 0.0736168 0.1038935 0.1102974 0.1457471 0.1884868 0.2562214 0.2803298 0.2869164 0.2975490 0.3019196 0.3993889 0.4086618 0.4446897 0.4855223 0.7355583 0.8055020 0.8672520 0.9454015 0.9666923 1.0370736 1.0608527 1.1705497 1.1798392 1.2899283 1.3194611 1.3543712 1.4270011 1.5626603 1.5817699 1.6343799 1.7340247 1.7698746 1.8002986 1.8551711 1.9318589 1.9774115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.29167 0.18750 274 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5687667 -3.5666266 -3.5637673 -3.5616568 -3.5570058 -3.5558969 -3.1242905 -3.1242263 -3.1238217 -3.1238152 -3.1233714 -3.1233650 -3.1233107 -3.1232949 -3.1225660 -3.1225433 -0.6237584 -0.5752997 0.0051899 0.0326591 0.0812413 0.1024542 0.1125047 0.1474229 0.1882397 0.2569520 0.2797748 0.2875576 0.2975191 0.3023425 0.3989851 0.4083481 0.4539301 0.4836313 0.7273948 0.8122144 0.8698021 0.9431440 0.9660409 1.0276133 1.0579469 1.1627254 1.1911357 1.2909391 1.3124289 1.3357098 1.4426955 1.5395928 1.5939094 1.6522601 1.7426609 1.7592548 1.8168893 1.8837149 1.9346365 1.9721320 1.9766851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.570 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.29167 0.25000 275 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5687677 -3.5666273 -3.5637669 -3.5616559 -3.5570065 -3.5558965 -3.1242851 -3.1242255 -3.1238221 -3.1238128 -3.1233743 -3.1233597 -3.1233082 -3.1233023 -3.1225703 -3.1225557 -0.6206788 -0.5786383 0.0006113 0.0270251 0.0886186 0.1011993 0.1146670 0.1492892 0.1879296 0.2580967 0.2787537 0.2881979 0.2974978 0.3027626 0.4006353 0.4103819 0.4574879 0.4841415 0.7231276 0.8178454 0.8637304 0.9477198 0.9665931 1.0135059 1.0605974 1.1458590 1.1958376 1.2990881 1.3141289 1.3287044 1.4406980 1.5451418 1.5556260 1.7192476 1.7290425 1.7548756 1.8368119 1.8761863 1.9300987 1.9640419 1.9900295 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.29167 0.31250 276 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5687677 -3.5666275 -3.5637678 -3.5616556 -3.5570051 -3.5558965 -3.1243005 -3.1242321 -3.1238270 -3.1238188 -3.1233772 -3.1233666 -3.1233076 -3.1232941 -3.1225694 -3.1225421 -0.6170074 -0.5825715 -0.0027650 0.0213592 0.0940552 0.1011765 0.1164005 0.1510693 0.1875919 0.2596533 0.2772447 0.2887176 0.2974705 0.3030926 0.4050936 0.4135085 0.4543704 0.4871444 0.7245847 0.8172825 0.8564286 0.9549785 0.9683512 0.9991318 1.0640254 1.1271524 1.1980973 1.2994874 1.3193472 1.3379395 1.4344268 1.5264006 1.5577310 1.7043558 1.7613084 1.7791656 1.8322321 1.8738373 1.9169884 1.9813810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.29167 0.37500 277 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5687675 -3.5666277 -3.5637669 -3.5616559 -3.5570046 -3.5558966 -3.1243005 -3.1242317 -3.1238277 -3.1238240 -3.1233799 -3.1233575 -3.1232986 -3.1232886 -3.1225655 -3.1225432 -0.6130564 -0.5867461 -0.0047952 0.0163826 0.0956317 0.1039376 0.1174716 0.1525279 0.1872915 0.2615103 0.2753486 0.2890833 0.2974519 0.3033178 0.4116252 0.4171701 0.4476486 0.4895898 0.7324116 0.8043300 0.8581064 0.9610813 0.9673114 0.9882809 1.0663685 1.1120921 1.2054631 1.2854265 1.3190089 1.3690489 1.4201164 1.5259474 1.5500798 1.6916732 1.7553034 1.7977643 1.8639627 1.8753532 1.9136316 1.9723038 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.121 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.29167 0.43750 278 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5687680 -3.5666278 -3.5637667 -3.5616561 -3.5570052 -3.5558970 -3.1243094 -3.1242300 -3.1238255 -3.1238134 -3.1233780 -3.1233666 -3.1233054 -3.1232996 -3.1225768 -3.1225508 -0.6094914 -0.5904617 -0.0056905 0.0128633 0.0955025 0.1069937 0.1178807 0.1534835 0.1870802 0.2632975 0.2734912 0.2892996 0.2974431 0.3034451 0.4175223 0.4221289 0.4395488 0.4904811 0.7460676 0.7846323 0.8642176 0.9586093 0.9686489 0.9830774 1.0669129 1.1036792 1.2195551 1.2630801 1.3266918 1.3925498 1.4064170 1.5191153 1.5585536 1.6604528 1.7729620 1.8083606 1.8599552 1.8796412 1.9196034 1.9784329 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 583.772 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.750 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.29167 0.50000 279 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5687685 -3.5666282 -3.5637678 -3.5616567 -3.5570056 -3.5558986 -3.1243138 -3.1242362 -3.1238282 -3.1238272 -3.1233930 -3.1233754 -3.1233207 -3.1233007 -3.1225744 -3.1225699 -0.6078480 -0.5921583 -0.0059006 0.0115667 0.0953672 0.1082005 0.1179324 0.1538141 0.1869986 0.2641407 0.2726070 0.2893645 0.2974330 0.3034831 0.4192434 0.4282109 0.4328444 0.4905880 0.7628629 0.7655008 0.8673138 0.9547063 0.9721511 0.9804324 1.0666811 1.1013466 1.2350416 1.2443853 1.3335920 1.3808042 1.4233538 1.5022252 1.5835009 1.6320497 1.8051728 1.8058409 1.8512828 1.8517292 1.9508105 1.9862714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.33333 0.00000 280 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5684210 -3.5660875 -3.5643143 -3.5620072 -3.5569050 -3.5559919 -3.1242929 -3.1242168 -3.1238287 -3.1238227 -3.1233707 -3.1233597 -3.1233066 -3.1232806 -3.1225788 -3.1225685 -0.6201662 -0.5724992 0.0274902 0.0370505 0.0495696 0.1085892 0.1103232 0.1405194 0.1978559 0.2498428 0.2778768 0.2805517 0.2901059 0.2953849 0.3990097 0.4096606 0.4241200 0.4815988 0.7712276 0.8085795 0.8632519 0.9510053 0.9585510 1.0531283 1.0746279 1.1535498 1.1643351 1.2989383 1.3338899 1.3673052 1.4641764 1.4788842 1.6169446 1.6840503 1.7326284 1.7705223 1.8136697 1.8507472 1.9186910 1.9280052 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.596 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.33333 0.06250 281 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5684216 -3.5660877 -3.5643143 -3.5620071 -3.5569048 -3.5559942 -3.1242954 -3.1242142 -3.1238281 -3.1238051 -3.1233841 -3.1233586 -3.1233003 -3.1232908 -3.1225932 -3.1225611 -0.6197454 -0.5729187 0.0230603 0.0346834 0.0555789 0.1078119 0.1114253 0.1408608 0.1977941 0.2499620 0.2777502 0.2805744 0.2900927 0.2954551 0.3980659 0.4091949 0.4284741 0.4811315 0.7649749 0.8116332 0.8663307 0.9505619 0.9560384 1.0469986 1.0788376 1.1520562 1.1724755 1.2886481 1.3465936 1.3647068 1.4221599 1.5325275 1.5860950 1.6926532 1.7382281 1.7749246 1.8246675 1.8532456 1.9114950 1.9238072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.33333 0.12500 282 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5684221 -3.5660886 -3.5643149 -3.5620075 -3.5569043 -3.5559940 -3.1243039 -3.1242251 -3.1238410 -3.1238020 -3.1233745 -3.1233469 -3.1233065 -3.1232916 -3.1225819 -3.1225434 -0.6185015 -0.5741576 0.0144455 0.0306030 0.0661474 0.1065374 0.1135375 0.1418012 0.1976054 0.2503392 0.2773031 0.2806616 0.2900531 0.2956383 0.3967823 0.4096417 0.4377463 0.4798533 0.7521186 0.8171693 0.8705806 0.9478920 0.9547008 1.0347308 1.0857353 1.1487339 1.1897826 1.2802483 1.3485198 1.3563064 1.4066285 1.5427436 1.5980338 1.6582903 1.7760624 1.7931462 1.8340185 1.8603645 1.8932049 1.9277179 1.9870777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.053 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.33333 0.18750 283 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5684228 -3.5660884 -3.5643148 -3.5620076 -3.5569046 -3.5559941 -3.1243021 -3.1242270 -3.1238410 -3.1238078 -3.1233737 -3.1233604 -3.1233033 -3.1232905 -3.1225763 -3.1225454 -0.6164928 -0.5761603 0.0059009 0.0253765 0.0770090 0.1051549 0.1159394 0.1431464 0.1973198 0.2510407 0.2764025 0.2807895 0.2900080 0.2958659 0.3974805 0.4114577 0.4476363 0.4783667 0.7393124 0.8222388 0.8669819 0.9484044 0.9579570 1.0213980 1.0906328 1.1409621 1.2080537 1.2862369 1.3248226 1.3518980 1.4160359 1.5164897 1.6089549 1.6705049 1.7879522 1.7936648 1.8555703 1.8679584 1.8939342 1.9276823 1.9580976 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.33333 0.25000 284 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5684228 -3.5660888 -3.5643151 -3.5620066 -3.5569058 -3.5559936 -3.1242899 -3.1242270 -3.1238305 -3.1238165 -3.1233807 -3.1233715 -3.1233116 -3.1232969 -3.1225686 -3.1225636 -0.6138210 -0.5788273 -0.0013467 0.0195516 0.0869819 0.1039093 0.1180595 0.1446783 0.1969736 0.2521192 0.2749643 0.2809416 0.2899675 0.2960869 0.4009974 0.4142395 0.4543918 0.4783952 0.7299044 0.8232054 0.8579321 0.9513961 0.9660542 1.0086398 1.0909252 1.1318811 1.2197604 1.3056940 1.3116717 1.3459970 1.4116440 1.5217756 1.5644588 1.7371836 1.7488014 1.8037844 1.8358696 1.8935493 1.9086153 1.9298565 1.9779371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.33333 0.31250 285 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5684232 -3.5660892 -3.5643148 -3.5620059 -3.5569033 -3.5559936 -3.1242907 -3.1242334 -3.1238326 -3.1238251 -3.1233839 -3.1233613 -3.1233079 -3.1232910 -3.1225666 -3.1225411 -0.6106485 -0.5819968 -0.0069007 0.0138780 0.0950841 0.1034649 0.1193711 0.1461986 0.1966132 0.2535903 0.2730519 0.2810773 0.2899314 0.2962737 0.4070290 0.4176040 0.4549355 0.4815906 0.7258378 0.8121598 0.8568732 0.9545731 0.9729983 0.9972483 1.0855859 1.1276247 1.2266749 1.3030441 1.3349388 1.3396414 1.4049048 1.5243488 1.5447231 1.7106401 1.7554312 1.8229559 1.8321676 1.9057381 1.9272475 1.9372320 1.9805851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.570 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.33333 0.37500 286 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5684235 -3.5660889 -3.5643147 -3.5620064 -3.5569039 -3.5559940 -3.1242832 -3.1242311 -3.1238287 -3.1238213 -3.1233870 -3.1233725 -3.1233001 -3.1232956 -3.1225647 -3.1225468 -0.6072484 -0.5853970 -0.0106840 0.0090928 0.0987911 0.1062365 0.1194859 0.1475046 0.1963033 0.2553015 0.2708648 0.2811739 0.2898992 0.2964279 0.4145291 0.4210701 0.4509482 0.4855900 0.7281528 0.7926331 0.8636186 0.9590502 0.9710590 0.9891069 1.0786894 1.1283923 1.2370129 1.2950894 1.3228244 1.3762462 1.3974157 1.5131503 1.5479282 1.6785478 1.7293173 1.8435519 1.8660976 1.9132070 1.9176314 1.9440377 1.9621331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.030 141.087 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.33333 0.43750 287 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5684237 -3.5660884 -3.5643147 -3.5620064 -3.5569046 -3.5559946 -3.1242828 -3.1242267 -3.1238302 -3.1238189 -3.1233898 -3.1233804 -3.1233100 -3.1233022 -3.1225776 -3.1225562 -0.6041874 -0.5884591 -0.0128120 0.0058650 0.0990764 0.1112407 0.1181909 0.1483997 0.1960925 0.2569103 0.2689043 0.2812362 0.2898802 0.2965361 0.4215506 0.4242256 0.4454653 0.4880600 0.7367344 0.7721831 0.8711605 0.9625005 0.9663536 0.9822568 1.0743099 1.1308656 1.2514352 1.2837195 1.3184281 1.3764467 1.4154493 1.5234468 1.5361575 1.6367188 1.7435577 1.8399086 1.8556573 1.9038784 1.9251352 1.9618001 1.9808426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 556.483 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.33333 0.50000 288 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5684239 -3.5660892 -3.5643152 -3.5620062 -3.5569037 -3.5559957 -3.1242899 -3.1242297 -3.1238212 -3.1238135 -3.1233943 -3.1233817 -3.1233038 -3.1233005 -3.1225687 -3.1225635 -0.6027745 -0.5898728 -0.0134863 0.0047190 0.0990107 0.1152614 0.1155656 0.1487175 0.1960198 0.2576474 0.2680418 0.2812566 0.2898693 0.2965744 0.4238871 0.4268780 0.4421949 0.4888083 0.7466550 0.7581469 0.8745163 0.9590386 0.9731477 0.9749040 1.0729688 1.1321042 1.2615998 1.2748111 1.3209732 1.3633294 1.4368697 1.5087359 1.5544606 1.6083385 1.7708607 1.8057143 1.8595438 1.9031192 1.9258991 1.9607305 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.37500 0.00000 289 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5680203 -3.5655341 -3.5648773 -3.5624120 -3.5567964 -3.5560972 -3.1242903 -3.1242240 -3.1238336 -3.1238281 -3.1233751 -3.1233688 -3.1233078 -3.1232780 -3.1225834 -3.1225723 -0.6121752 -0.5752803 0.0241844 0.0366045 0.0479646 0.1091129 0.1133819 0.1366825 0.2075363 0.2453479 0.2746464 0.2748550 0.2831784 0.2887485 0.3960156 0.4025680 0.4275173 0.4741985 0.7938306 0.8221735 0.8689629 0.9317196 0.9581957 1.0288921 1.0980780 1.1446579 1.1755946 1.3008665 1.3130099 1.4116976 1.4763788 1.5002693 1.5920908 1.6715745 1.7316799 1.7621065 1.8431620 1.8566836 1.9164820 1.9465239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1252.087 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.121 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.08333 0.37500 0.06250 290 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5680214 -3.5655351 -3.5648770 -3.5624123 -3.5567964 -3.5560998 -3.1242821 -3.1242290 -3.1238375 -3.1238204 -3.1233894 -3.1233618 -3.1233062 -3.1232987 -3.1225933 -3.1225672 -0.6118269 -0.5755792 0.0211699 0.0307302 0.0557875 0.1089653 0.1141030 0.1369411 0.2074649 0.2454723 0.2744081 0.2748326 0.2831391 0.2887711 0.3949786 0.4049138 0.4296098 0.4740034 0.7856751 0.8250334 0.8709847 0.9322020 0.9556320 1.0299307 1.0978388 1.1423824 1.1825397 1.2911950 1.3300069 1.4049413 1.4380575 1.5503916 1.5619530 1.6990735 1.7200903 1.7680471 1.8473534 1.8645893 1.9014156 1.9436466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.37500 0.12500 291 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5680216 -3.5655349 -3.5648777 -3.5624120 -3.5567957 -3.5560994 -3.1242832 -3.1242371 -3.1238345 -3.1238097 -3.1233817 -3.1233579 -3.1233072 -3.1232948 -3.1225742 -3.1225471 -0.6107993 -0.5764666 0.0130027 0.0242229 0.0675891 0.1084297 0.1161454 0.1376634 0.2072632 0.2458695 0.2738432 0.2746170 0.2830358 0.2888701 0.3948151 0.4089266 0.4356019 0.4734714 0.7693991 0.8291281 0.8699191 0.9337218 0.9560145 1.0268362 1.1029639 1.1326095 1.2017103 1.2876414 1.3488133 1.3799810 1.4184749 1.5176679 1.6153525 1.6702540 1.7618825 1.7849525 1.8500864 1.8735178 1.8808749 1.9209553 1.9805252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.538 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.37500 0.18750 292 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5680217 -3.5655348 -3.5648777 -3.5624116 -3.5567962 -3.5560990 -3.1242830 -3.1242375 -3.1238333 -3.1238119 -3.1233803 -3.1233727 -3.1232989 -3.1232938 -3.1225689 -3.1225632 -0.6091455 -0.5779107 0.0036883 0.0180144 0.0791667 0.1075841 0.1189076 0.1387015 0.2069604 0.2465631 0.2728432 0.2742542 0.2829169 0.2890080 0.3972813 0.4128847 0.4440529 0.4728406 0.7526477 0.8302792 0.8612012 0.9363052 0.9656209 1.0174994 1.1088178 1.1234136 1.2245217 1.2945779 1.3369928 1.3769694 1.4103155 1.4902394 1.6188602 1.6879988 1.7776523 1.8146045 1.8292323 1.8776512 1.8810796 1.9007256 1.9810833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.37500 0.25000 293 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5680219 -3.5655351 -3.5648780 -3.5624116 -3.5567963 -3.5560983 -3.1242872 -3.1242386 -3.1238328 -3.1238138 -3.1233799 -3.1233706 -3.1233030 -3.1232972 -3.1225710 -3.1225620 -0.6069569 -0.5798535 -0.0045882 0.0116313 0.0896249 0.1067117 0.1215378 0.1399278 0.2065979 0.2475825 0.2712788 0.2739196 0.2828098 0.2891769 0.4024018 0.4167618 0.4520847 0.4730739 0.7387377 0.8203391 0.8576726 0.9396298 0.9766284 1.0070558 1.0981747 1.1310801 1.2409401 1.3122033 1.3237023 1.3798222 1.3933832 1.4952166 1.5733447 1.7406744 1.7639241 1.7940790 1.8124342 1.8829366 1.9029433 1.9320276 1.9995121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.538 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.08333 0.37500 0.31250 294 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5680227 -3.5655351 -3.5648774 -3.5624115 -3.5567953 -3.5560988 -3.1242881 -3.1242382 -3.1238341 -3.1238153 -3.1233824 -3.1233736 -3.1233046 -3.1232881 -3.1225666 -3.1225414 -0.6043746 -0.5821913 -0.0111751 0.0056478 0.0982050 0.1063557 0.1232967 0.1412540 0.2062401 0.2488990 0.2692671 0.2736515 0.2827316 0.2893599 0.4094451 0.4205861 0.4558843 0.4761148 0.7296047 0.8005017 0.8632735 0.9437200 0.9790777 0.9988255 1.0889686 1.1387504 1.2499391 1.3184952 1.3416325 1.3701469 1.3855224 1.5132753 1.5372882 1.7184347 1.7328982 1.7821002 1.8563699 1.8863631 1.9191557 1.9379445 1.9890526 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.917 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.37500 0.37500 295 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5680232 -3.5655354 -3.5648774 -3.5624118 -3.5567957 -3.5560992 -3.1242903 -3.1242431 -3.1238350 -3.1238269 -3.1233910 -3.1233883 -3.1232986 -3.1232962 -3.1225693 -3.1225513 -0.6016258 -0.5847343 -0.0158590 0.0007459 0.1025623 0.1087628 0.1237348 0.1425291 0.2059343 0.2503811 0.2671035 0.2734589 0.2826719 0.2895288 0.4171300 0.4240745 0.4550035 0.4810980 0.7265092 0.7790901 0.8717462 0.9489586 0.9730922 0.9903923 1.0855677 1.1429064 1.2625465 1.3136647 1.3511520 1.3757490 1.3897218 1.5069550 1.5362660 1.6707501 1.7070690 1.7892936 1.8623421 1.8795428 1.9363622 1.9495104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 574.271 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.631 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.37500 0.43750 296 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5680238 -3.5655354 -3.5648776 -3.5624108 -3.5567960 -3.5560999 -3.1242862 -3.1242403 -3.1238519 -3.1238273 -3.1234013 -3.1233902 -3.1233167 -3.1232976 -3.1225855 -3.1225610 -0.5991644 -0.5870585 -0.0186209 -0.0024807 0.1030147 0.1134468 0.1228777 0.1434797 0.2057288 0.2517079 0.2652940 0.2733457 0.2826411 0.2896521 0.4236872 0.4265870 0.4524471 0.4848754 0.7296982 0.7600615 0.8793913 0.9555443 0.9660433 0.9798817 1.0853239 1.1443007 1.2825380 1.3104329 1.3376691 1.3678392 1.4201997 1.5153930 1.5265233 1.6230036 1.7162621 1.7920682 1.8191413 1.8696475 1.9546847 1.9913825 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.37500 0.50000 297 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5680234 -3.5655345 -3.5648781 -3.5624106 -3.5567958 -3.5561005 -3.1242820 -3.1242370 -3.1238331 -3.1238279 -3.1234047 -3.1233862 -3.1233074 -3.1233050 -3.1225753 -3.1225674 -0.5980297 -0.5881454 -0.0195276 -0.0036082 0.1029930 0.1158585 0.1219014 0.1438345 0.2056592 0.2522799 0.2645516 0.2733105 0.2826303 0.2896933 0.4267479 0.4272378 0.4510453 0.4861889 0.7348554 0.7494634 0.8826169 0.9598514 0.9639847 0.9727398 1.0855632 1.1444381 1.2981994 1.3077633 1.3322430 1.3540695 1.4422954 1.5069148 1.5358593 1.5962054 1.7384159 1.7747796 1.8047431 1.8671216 1.9631260 1.9884903 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1386.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 583.772 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.969 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.41667 0.00000 298 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5675729 -3.5654461 -3.5649764 -3.5628636 -3.5566824 -3.5562110 -3.1242854 -3.1242502 -3.1238516 -3.1238317 -3.1233937 -3.1233818 -3.1233090 -3.1233016 -3.1225829 -3.1225822 -0.6042918 -0.5791173 0.0192125 0.0266022 0.0626301 0.1063046 0.1168210 0.1327108 0.2173335 0.2420082 0.2698910 0.2707118 0.2779735 0.2821267 0.3932912 0.3974264 0.4335816 0.4661374 0.8158127 0.8369686 0.8723246 0.9120690 0.9559259 1.0054509 1.1149657 1.1385402 1.1829767 1.2674582 1.3563023 1.4603408 1.4955169 1.5238608 1.5674811 1.6442335 1.6662692 1.7367037 1.8484681 1.9023586 1.9416312 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 549 2 allocate phsc 0.0 MB dimensions 549 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1838.546 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1378.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 565.706 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.961 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.08333 0.41667 0.06250 299 MATRIX SIZE 549 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5675720 -3.5654459 -3.5649759 -3.5628639 -3.5566823 -3.5562113 -3.1242855 -3.1242499 -3.1238474 -3.1238409 -3.1233977 -3.1233731 -3.1233147 -3.1233011 -3.1225951 -3.1225729 -0.6040281 -0.5792936 0.0167542 0.0234734 0.0667828 0.1069061 0.1171669 0.1329154 0.2172623 0.2421319 0.2696264 0.2706615 0.2778726 0.2821535 0.3929767 0.4001341 0.4348255 0.4662208 0.8062732 0.8389623 0.8715832 0.9128565 0.9563575 1.0115126 1.1084646 1.1358213 1.1911148 1.2744507 1.3595012 1.4383380 1.4745923 1.5366680 1.5701413 1.6606544 1.6837349 1.7305667 1.8445582 1.9037267 1.9316275 1.9676068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.41667 0.12500 300 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5675716 -3.5654452 -3.5649754 -3.5628639 -3.5566815 -3.5562101 -3.1242833 -3.1242465 -3.1238438 -3.1238309 -3.1233896 -3.1233630 -3.1232983 -3.1232926 -3.1225714 -3.1225472 -0.6032520 -0.5798199 0.0098495 0.0174546 0.0758241 0.1080982 0.1184711 0.1334758 0.2170659 0.2425097 0.2690459 0.2702815 0.2776169 0.2822633 0.3943865 0.4054649 0.4385964 0.4664660 0.7874267 0.8393789 0.8650761 0.9153116 0.9647861 1.0184148 1.1046799 1.1223010 1.2130411 1.2896074 1.3666170 1.3982800 1.4642726 1.4941178 1.6207073 1.6651371 1.7060815 1.7551367 1.8300673 1.8859051 1.9197222 1.9331944 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.41667 0.18750 301 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5675722 -3.5654457 -3.5649755 -3.5628632 -3.5566821 -3.5562106 -3.1242776 -3.1242473 -3.1238359 -3.1238292 -3.1233922 -3.1233802 -3.1233028 -3.1232904 -3.1225675 -3.1225599 -0.6020105 -0.5806887 0.0010942 0.0107839 0.0858983 0.1088604 0.1209581 0.1342901 0.2167710 0.2431340 0.2683712 0.2693619 0.2773047 0.2824089 0.3984450 0.4113666 0.4446875 0.4669281 0.7675026 0.8291327 0.8611136 0.9191048 0.9796473 1.0151696 1.1055182 1.1140417 1.2379103 1.3042961 1.3604019 1.3820993 1.4551198 1.4655103 1.6123480 1.6869400 1.7286539 1.7988424 1.8098575 1.8549856 1.8931430 1.9427598 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.41667 0.25000 302 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5675719 -3.5654448 -3.5649756 -3.5628632 -3.5566817 -3.5562095 -3.1242811 -3.1242459 -3.1238342 -3.1238112 -3.1233858 -3.1233698 -3.1232939 -3.1232912 -3.1225623 -3.1225450 -0.6003811 -0.5818774 -0.0072383 0.0039480 0.0952914 0.1090502 0.1239731 0.1353007 0.2164379 0.2440161 0.2677073 0.2679214 0.2770354 0.2825969 0.4047551 0.4169215 0.4519047 0.4680346 0.7498174 0.8085739 0.8655123 0.9238487 0.9887110 1.0071797 1.0941520 1.1289996 1.2548609 1.3148251 1.3563406 1.3779180 1.4391269 1.4707260 1.5754365 1.6923184 1.7563394 1.7622060 1.8133159 1.8661293 1.9086141 1.9535905 1.9852222 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.41667 0.31250 303 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5675726 -3.5654450 -3.5649752 -3.5628627 -3.5566814 -3.5562103 -3.1242798 -3.1242453 -3.1238244 -3.1238109 -3.1233862 -3.1233725 -3.1233023 -3.1232886 -3.1225665 -3.1225478 -0.5984795 -0.5833386 -0.0141678 -0.0023435 0.1029691 0.1092874 0.1264122 0.1365515 0.2161070 0.2450863 0.2661119 0.2671515 0.2768448 0.2827803 0.4123261 0.4217714 0.4573768 0.4711564 0.7362701 0.7860988 0.8732128 0.9292788 0.9843113 1.0002119 1.0920260 1.1402067 1.2622621 1.3247790 1.3661888 1.3817613 1.4231841 1.4910047 1.5382093 1.6957422 1.7150288 1.7218184 1.8365390 1.8813229 1.9089968 1.9872865 1.9928650 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1334.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.41667 0.37500 304 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5675728 -3.5654455 -3.5649748 -3.5628635 -3.5566818 -3.5562109 -3.1242811 -3.1242488 -3.1238424 -3.1238224 -3.1234022 -3.1233811 -3.1233029 -3.1232870 -3.1225722 -3.1225665 -0.5964799 -0.5849649 -0.0192656 -0.0074017 0.1067141 0.1116785 0.1275934 0.1379821 0.2158320 0.2462150 0.2642865 0.2667103 0.2767137 0.2829387 0.4197230 0.4256898 0.4592444 0.4764881 0.7282369 0.7653683 0.8817353 0.9351667 0.9756269 0.9899646 1.0946144 1.1442548 1.2732188 1.3320608 1.3803045 1.3925068 1.4115891 1.5002185 1.5211278 1.6638603 1.6913004 1.7078745 1.8202497 1.8411003 1.9708452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 549 2 allocate phsc 0.0 MB dimensions 549 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5515.638 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1378.910 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 596.285 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.891 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.41667 0.43750 305 MATRIX SIZE 549 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5675744 -3.5654455 -3.5649755 -3.5628634 -3.5566824 -3.5562125 -3.1242844 -3.1242573 -3.1238517 -3.1238329 -3.1234101 -3.1234015 -3.1233161 -3.1233045 -3.1225883 -3.1225758 -0.5947098 -0.5864857 -0.0223544 -0.0106794 0.1071469 0.1153825 0.1276676 0.1391670 0.2156514 0.2471436 0.2628611 0.2664354 0.2766379 0.2830381 0.4252757 0.4282942 0.4593117 0.4810003 0.7263544 0.7487307 0.8888264 0.9408728 0.9692293 0.9786893 1.0968810 1.1431560 1.2923975 1.3395988 1.3773922 1.3844631 1.4260301 1.5054019 1.5162825 1.6220013 1.6910319 1.7123251 1.7891746 1.8098813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.41667 0.50000 306 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5675738 -3.5654448 -3.5649750 -3.5628632 -3.5566817 -3.5562120 -3.1242850 -3.1242434 -3.1238501 -3.1238346 -3.1234071 -3.1233918 -3.1233047 -3.1233027 -3.1225805 -3.1225745 -0.5938986 -0.5872086 -0.0233851 -0.0118145 0.1071670 0.1169226 0.1274808 0.1396261 0.2155922 0.2475260 0.2623100 0.2663480 0.2766232 0.2830763 0.4274140 0.4291757 0.4591712 0.4826794 0.7279672 0.7407266 0.8917035 0.9437169 0.9677855 0.9724789 1.0977222 1.1418590 1.3059992 1.3437814 1.3715008 1.3717122 1.4436124 1.4956941 1.5263368 1.5996503 1.7076351 1.7103376 1.7621696 1.8049392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1512.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 541.057 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.937 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.08333 0.45833 0.00000 307 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5670813 -3.5660089 -3.5644205 -3.5633547 -3.5565655 -3.5563271 -3.1242783 -3.1242576 -3.1238520 -3.1238319 -3.1233977 -3.1233761 -3.1233182 -3.1233118 -3.1225900 -3.1225847 -0.5968058 -0.5840381 0.0164455 0.0198923 0.0769350 0.0997317 0.1205856 0.1286542 0.2265672 0.2388973 0.2660947 0.2667162 0.2752695 0.2771194 0.3919683 0.3940315 0.4410206 0.4576987 0.8360758 0.8512645 0.8709430 0.8931107 0.9579715 0.9844786 1.1268019 1.1349479 1.1918014 1.2363898 1.4181714 1.4913980 1.5305825 1.5440890 1.5496416 1.5888266 1.6248690 1.6826236 1.8708654 1.9173164 1.9848687 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.120 1363.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 589.792 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.45833 0.06250 308 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5670815 -3.5660088 -3.5644197 -3.5633544 -3.5565644 -3.5563259 -3.1242764 -3.1242578 -3.1238494 -3.1238318 -3.1233868 -3.1233728 -3.1233084 -3.1233022 -3.1225686 -3.1225591 -0.5966382 -0.5840930 0.0141849 0.0175013 0.0796728 0.1009586 0.1207896 0.1288271 0.2265144 0.2389769 0.2658193 0.2666796 0.2751484 0.2771461 0.3925578 0.3962414 0.4418835 0.4580440 0.8261072 0.8498627 0.8686214 0.8941814 0.9629850 0.9929608 1.1161013 1.1296029 1.2030466 1.2472403 1.4191481 1.4594767 1.5071164 1.5339325 1.5691570 1.6126911 1.6516847 1.6842771 1.8557286 1.9037197 1.9765994 1.9939255 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 529.338 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.45833 0.12500 309 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5670810 -3.5660089 -3.5644196 -3.5633536 -3.5565643 -3.5563263 -3.1242784 -3.1242564 -3.1238473 -3.1238409 -3.1233989 -3.1233830 -3.1232984 -3.1232923 -3.1225705 -3.1225664 -0.5961485 -0.5842624 0.0080255 0.0118657 0.0863163 0.1039578 0.1215312 0.1293227 0.2263656 0.2392110 0.2651895 0.2663837 0.2748159 0.2771861 0.3954420 0.4013173 0.4444636 0.4590501 0.8058203 0.8379003 0.8673839 0.8972385 0.9779390 1.0071349 1.1037943 1.1137495 1.2278252 1.2699821 1.4149926 1.4208478 1.4685963 1.5250523 1.5754182 1.6506260 1.6763951 1.7294353 1.8220130 1.8625946 1.9534343 1.9878474 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 545.558 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.446 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.45833 0.18750 310 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5670810 -3.5660085 -3.5644192 -3.5633549 -3.5565641 -3.5563265 -3.1242813 -3.1242642 -3.1238489 -3.1238350 -3.1233938 -3.1233814 -3.1233036 -3.1232932 -3.1225742 -3.1225624 -0.5953744 -0.5845570 -0.0000307 0.0048721 0.0942841 0.1072482 0.1231277 0.1300957 0.2261454 0.2396013 0.2643927 0.2657174 0.2743826 0.2772331 0.4007809 0.4078764 0.4487191 0.4606888 0.7836239 0.8166661 0.8711640 0.9018087 0.9939864 1.0119974 1.0988440 1.1054861 1.2530352 1.2911835 1.3858394 1.4100618 1.4544046 1.5124171 1.5727041 1.6352374 1.7378890 1.7819155 1.7910004 1.8262349 1.9175798 1.9757936 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.917 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.45833 0.25000 311 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5670809 -3.5660083 -3.5644185 -3.5633550 -3.5565646 -3.5563253 -3.1242787 -3.1242599 -3.1238459 -3.1238389 -3.1233924 -3.1233779 -3.1233034 -3.1232982 -3.1225689 -3.1225514 -0.5943762 -0.5849877 -0.0080674 -0.0023597 0.1018171 0.1096801 0.1256476 0.1311494 0.2259061 0.2401175 0.2635598 0.2647241 0.2739693 0.2772882 0.4078552 0.4147571 0.4542634 0.4630779 0.7629606 0.7933677 0.8775804 0.9075511 0.9982110 1.0069588 1.0956058 1.1181083 1.2680777 1.3017417 1.3809927 1.4010818 1.4637033 1.4963359 1.5577351 1.6223008 1.7361623 1.7433934 1.8303243 1.8776225 1.8812089 1.9349732 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.612 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.45833 0.31250 312 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5670815 -3.5660084 -3.5644192 -3.5633549 -3.5565646 -3.5563263 -3.1242735 -3.1242588 -3.1238459 -3.1238347 -3.1233984 -3.1233940 -3.1233079 -3.1233033 -3.1225719 -3.1225511 -0.5932382 -0.5855576 -0.0150055 -0.0089197 0.1077876 0.1112813 0.1283397 0.1325840 0.2256886 0.2407224 0.2627665 0.2635603 0.2736352 0.2773200 0.4154894 0.4209280 0.4597393 0.4667906 0.7457424 0.7713692 0.8853718 0.9140103 0.9892833 0.9985495 1.1015613 1.1305605 1.2734935 1.3066122 1.3969415 1.4106341 1.4711164 1.4858429 1.5303483 1.6204583 1.6949087 1.7057997 1.8276852 1.8656816 1.9194019 1.9696348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.925 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.45833 0.37500 313 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5670817 -3.5660083 -3.5644187 -3.5633534 -3.5565639 -3.5563269 -3.1242723 -3.1242564 -3.1238437 -3.1238191 -3.1234043 -3.1233805 -3.1232981 -3.1232871 -3.1225725 -3.1225675 -0.5920745 -0.5862378 -0.0202574 -0.0141057 0.1105858 0.1136329 0.1302473 0.1344047 0.2255247 0.2413203 0.2620219 0.2625448 0.2734012 0.2773474 0.4222569 0.4257291 0.4634761 0.4720115 0.7334239 0.7526253 0.8933109 0.9204837 0.9791381 0.9873457 1.1070221 1.1352683 1.2839495 1.3168185 1.4161424 1.4294548 1.4500831 1.4970384 1.5074124 1.6234363 1.6578339 1.6787920 1.7928060 1.8145989 1.9981521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 583.346 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.45833 0.43750 314 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5670820 -3.5660084 -3.5644189 -3.5633541 -3.5565648 -3.5563281 -3.1242741 -3.1242630 -3.1238420 -3.1238209 -3.1234066 -3.1233918 -3.1233060 -3.1232979 -3.1225852 -3.1225766 -0.5910747 -0.5869148 -0.0235073 -0.0174207 0.1111519 0.1160102 0.1312479 0.1359503 0.2254169 0.2417733 0.2613306 0.2619907 0.2732580 0.2773585 0.4268437 0.4287637 0.4656678 0.4765059 0.7270351 0.7389233 0.8996040 0.9258107 0.9723869 0.9774058 1.1087753 1.1338044 1.3029967 1.3317153 1.4194736 1.4225663 1.4514389 1.4966611 1.5083821 1.6186885 1.6374412 1.6714413 1.7654969 1.7714125 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 132.194 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.45833 0.50000 315 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5670808 -3.5660089 -3.5644187 -3.5633541 -3.5565647 -3.5563275 -3.1242743 -3.1242455 -3.1238294 -3.1238289 -3.1234025 -3.1233860 -3.1232996 -3.1232959 -3.1225744 -3.1225741 -0.5906256 -0.5872501 -0.0246046 -0.0185600 0.1112708 0.1168504 0.1315622 0.1365414 0.2253850 0.2419447 0.2610445 0.2618304 0.2732142 0.2773686 0.4284566 0.4298042 0.4664529 0.4782336 0.7258324 0.7331536 0.9020779 0.9280339 0.9708185 0.9725333 1.1090072 1.1322477 1.3157923 1.3386847 1.4092807 1.4146213 1.4667172 1.4856427 1.5184999 1.6060902 1.6378634 1.6765035 1.7448537 1.7605998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 552 2 allocate phsc 0.0 MB dimensions 552 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2803.277 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1529.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 679.582 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.675 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.50000 0.00000 316 MATRIX SIZE 552 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5665572 -3.5665572 -3.5638772 -3.5638772 -3.5564461 -3.5564461 -3.1242710 -3.1242710 -3.1238514 -3.1238514 -3.1233976 -3.1233976 -3.1233166 -3.1233166 -3.1225901 -3.1225901 -0.5899825 -0.5899825 0.0165542 0.0165542 0.0896639 0.0896639 0.1245701 0.1245701 0.2340771 0.2340771 0.2647209 0.2647209 0.2748933 0.2748933 0.3922214 0.3922214 0.4492037 0.4492037 0.8518080 0.8518080 0.8763339 0.8763339 0.9678685 0.9678685 1.1323067 1.1323067 1.2099910 1.2099910 1.4823638 1.4823638 1.5292477 1.5292477 1.5696950 1.5696950 1.6296490 1.6296490 1.8977389 1.8977389 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1645.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 877.688 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.137 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.06250 317 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5665574 -3.5665574 -3.5638761 -3.5638761 -3.5564451 -3.5564451 -3.1242683 -3.1242683 -3.1238402 -3.1238402 -3.1233856 -3.1233856 -3.1233058 -3.1233058 -3.1225629 -3.1225629 -0.5899218 -0.5899218 0.0143414 0.0143414 0.0915509 0.0915509 0.1247376 0.1247376 0.2340797 0.2340797 0.2645733 0.2645733 0.2748425 0.2748425 0.3936760 0.3936760 0.4497968 0.4497968 0.8432814 0.8432814 0.8774704 0.8774704 0.9759923 0.9759923 1.1229340 1.1229340 1.2222664 1.2222664 1.4713574 1.4713574 1.5054875 1.5054875 1.5926008 1.5926008 1.6456564 1.6456564 1.8793411 1.8793411 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 643.313 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.50000 0.12500 318 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5665562 -3.5665562 -3.5638752 -3.5638752 -3.5564439 -3.5564439 -3.1242662 -3.1242662 -3.1238340 -3.1238340 -3.1233802 -3.1233802 -3.1232867 -3.1232867 -3.1225643 -3.1225643 -0.5897493 -0.5897493 0.0086126 0.0086126 0.0962820 0.0962820 0.1252756 0.1252756 0.2340883 0.2340883 0.2641534 0.2641534 0.2746761 0.2746761 0.3978270 0.3978270 0.4515588 0.4515588 0.8235906 0.8235906 0.8806059 0.8806059 0.9929701 0.9929701 1.1068852 1.1068852 1.2474282 1.2474282 1.4347868 1.4347868 1.4998174 1.4998174 1.5927212 1.5927212 1.7011039 1.7011039 1.8376778 1.8376778 1.9861392 1.9861392 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1645.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 685.694 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.142 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.50000 0.18750 319 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5665569 -3.5665569 -3.5638761 -3.5638761 -3.5564451 -3.5564451 -3.1242735 -3.1242735 -3.1238491 -3.1238491 -3.1233955 -3.1233955 -3.1232983 -3.1232983 -3.1225722 -3.1225722 -0.5894913 -0.5894913 0.0011605 0.0011605 0.1020062 0.1020062 0.1262701 0.1262701 0.2341009 0.2341009 0.2634854 0.2634854 0.2744376 0.2744376 0.4040546 0.4040546 0.4544229 0.4544229 0.8004138 0.8004138 0.8855084 0.8855084 1.0053427 1.0053427 1.0988514 1.0988514 1.2715055 1.2715055 1.4043990 1.4043990 1.5025329 1.5025329 1.5789563 1.5789563 1.7581821 1.7581821 1.8021485 1.8021485 1.9490512 1.9490512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1645.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 685.694 Mflops Seclr4(Backtransform (CPU)) : 0.040 105.106 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.50000 0.25000 320 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5665573 -3.5665573 -3.5638761 -3.5638761 -3.5564453 -3.5564453 -3.1242733 -3.1242733 -3.1238505 -3.1238505 -3.1233921 -3.1233921 -3.1233041 -3.1233041 -3.1225686 -3.1225686 -0.5891856 -0.5891856 -0.0064785 -0.0064785 0.1071765 0.1071765 0.1278473 0.1278473 0.2341447 0.2341447 0.2626873 0.2626873 0.2741845 0.2741845 0.4113834 0.4113834 0.4583095 0.4583095 0.7777215 0.7777215 0.8918799 0.8918799 1.0042399 1.0042399 1.1048399 1.1048399 1.2841553 1.2841553 1.3977585 1.3977585 1.5050082 1.5050082 1.5613139 1.5613139 1.7313852 1.7313852 1.8539215 1.8539215 1.9043856 1.9043856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 670.788 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.103 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.50000 0.31250 321 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5665567 -3.5665567 -3.5638755 -3.5638755 -3.5564443 -3.5564443 -3.1242685 -3.1242685 -3.1238458 -3.1238458 -3.1233870 -3.1233870 -3.1233012 -3.1233012 -3.1225555 -3.1225555 -0.5888786 -0.5888786 -0.0132652 -0.0132652 0.1109515 0.1109515 0.1299410 0.1299410 0.2342256 0.2342256 0.2618721 0.2618721 0.2739624 0.2739624 0.4185697 0.4185697 0.4629579 0.4629579 0.7576402 0.7576402 0.8991408 0.8991408 0.9943354 0.9943354 1.1158537 1.1158537 1.2883492 1.2883492 1.4147759 1.4147759 1.4987106 1.4987106 1.5491471 1.5491471 1.6917162 1.6917162 1.8424156 1.8424156 1.9436323 1.9436323 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 670.788 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.757 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.50000 0.37500 322 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5665569 -3.5665569 -3.5638757 -3.5638757 -3.5564454 -3.5564454 -3.1242722 -3.1242722 -3.1238352 -3.1238352 -3.1233990 -3.1233990 -3.1232943 -3.1232943 -3.1225726 -3.1225726 -0.5886184 -0.5886184 -0.0185273 -0.0185273 0.1132527 0.1132527 0.1320940 0.1320940 0.2343187 0.2343187 0.2611506 0.2611506 0.2737809 0.2737809 0.4244206 0.4244206 0.4677019 0.4677019 0.7417398 0.7417398 0.9063162 0.9063162 0.9833379 0.9833379 1.1214743 1.1214743 1.2988060 1.2988060 1.4372399 1.4372399 1.4811788 1.4811788 1.5480956 1.5480956 1.6622924 1.6622924 1.7955176 1.7955176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.581 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.08333 0.50000 0.43750 323 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5665570 -3.5665570 -3.5638751 -3.5638751 -3.5564461 -3.5564461 -3.1242610 -3.1242610 -3.1238189 -3.1238189 -3.1233909 -3.1233909 -3.1232986 -3.1232986 -3.1225801 -3.1225801 -0.5884437 -0.5884437 -0.0218403 -0.0218403 0.1144240 0.1144240 0.1336865 0.1336865 0.2344008 0.2344008 0.2606638 0.2606638 0.2736635 0.2736635 0.4281484 0.4281484 0.4714021 0.4714021 0.7314362 0.7314362 0.9119160 0.9119160 0.9752599 0.9752599 1.1213914 1.1213914 1.3170263 1.3170263 1.4346638 1.4346638 1.4820468 1.4820468 1.5477618 1.5477618 1.6483507 1.6483507 1.7578137 1.7578137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.08333 0.50000 0.50000 324 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5665565 -3.5665565 -3.5638747 -3.5638747 -3.5564455 -3.5564455 -3.1242520 -3.1242520 -3.1238188 -3.1238188 -3.1233904 -3.1233904 -3.1232873 -3.1232873 -3.1225723 -3.1225723 -0.5883822 -0.5883822 -0.0229698 -0.0229698 0.1147813 0.1147813 0.1342698 0.1342698 0.2344342 0.2344342 0.2604907 0.2604907 0.2736284 0.2736284 0.4294177 0.4294177 0.4728197 0.4728197 0.7278525 0.7278525 0.9141067 0.9141067 0.9722700 0.9722700 1.1205502 1.1205502 1.3279735 1.3279735 1.4237863 1.4237863 1.4906862 1.4906862 1.5454637 1.5454637 1.6463788 1.6463788 1.7421063 1.7421063 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 552 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 552 128 allocate hpanel 0.5 MB dimensions 552 128 allocate spanelus 0.5 MB dimensions 552 128 allocate slen 0.5 MB dimensions 552 128 allocate x2 0.5 MB dimensions 552 128 allocate legendre 7.0 MB dimensions 552 13 128 allocate al,bl (row) 0.2 MB dimensions 552 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 552 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 552 2 allocate phsc 0.0 MB dimensions 552 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5606.554 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1401.638 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 590.164 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.484 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.00000 325 MATRIX SIZE 552 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5695775 -3.5680467 -3.5623233 -3.5608262 -3.5572624 -3.5556574 -3.1243286 -3.1241814 -3.1238128 -3.1238094 -3.1233606 -3.1233501 -3.1233239 -3.1233051 -3.1226002 -3.1225472 -0.6489609 -0.5690324 -0.0189226 0.0703737 0.0902669 0.1029578 0.1212814 0.1530368 0.1648858 0.2837813 0.2860330 0.2956604 0.3188035 0.3213353 0.3890523 0.4446063 0.4711915 0.4934371 0.6786207 0.7731991 0.8434314 0.8876910 0.9331434 0.9705059 1.1420795 1.2248943 1.2254358 1.3343396 1.3982725 1.4317681 1.4341591 1.5038827 1.5224434 1.5488754 1.5812436 1.5877381 1.7770660 1.8688949 1.8748415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1818.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 589.792 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.631 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.06250 326 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695775 -3.5680461 -3.5623231 -3.5608243 -3.5572625 -3.5556565 -3.1243267 -3.1241814 -3.1237982 -3.1237751 -3.1233690 -3.1233282 -3.1233048 -3.1232989 -3.1226040 -3.1225530 -0.6483498 -0.5698554 -0.0182627 0.0687457 0.0905933 0.1016305 0.1229359 0.1537247 0.1649248 0.2838783 0.2862607 0.2965531 0.3187969 0.3213955 0.3892778 0.4379776 0.4775326 0.4914412 0.6801467 0.7746368 0.8451597 0.8889990 0.9321178 0.9704830 1.1385688 1.2000867 1.2495899 1.3186753 1.3910120 1.4248241 1.4434013 1.5100525 1.5295619 1.5532374 1.5825846 1.6029465 1.7716910 1.8633731 1.8814868 1.9604174 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.835 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.12500 327 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695772 -3.5680459 -3.5623232 -3.5608244 -3.5572624 -3.5556537 -3.1243239 -3.1241822 -3.1237987 -3.1237764 -3.1233694 -3.1233214 -3.1233047 -3.1232958 -3.1225722 -3.1225370 -0.6465380 -0.5722691 -0.0162940 0.0644323 0.0911506 0.0986495 0.1268301 0.1555835 0.1650036 0.2841805 0.2868102 0.2992353 0.3187715 0.3215711 0.3899482 0.4264211 0.4857856 0.4879290 0.6851564 0.7788242 0.8497228 0.8927463 0.9289817 0.9709352 1.1252169 1.1791272 1.2667838 1.2939661 1.3659328 1.4181872 1.4543391 1.5207786 1.5488796 1.5621232 1.5990721 1.6391115 1.7518484 1.8675247 1.8917808 1.9002818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1431.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.18750 328 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695749 -3.5680449 -3.5623234 -3.5608237 -3.5572625 -3.5556523 -3.1243108 -3.1241825 -3.1237939 -3.1237723 -3.1233457 -3.1233251 -3.1233091 -3.1232795 -3.1225646 -3.1225297 -0.6435944 -0.5761091 -0.0130561 0.0583907 0.0913949 0.0953197 0.1315516 0.1581200 0.1651647 0.2846268 0.2874554 0.3035369 0.3187380 0.3218473 0.3910936 0.4156743 0.4774005 0.4960456 0.6945794 0.7854328 0.8557191 0.8979474 0.9235092 0.9734944 1.1013121 1.1601942 1.2706149 1.2832178 1.3301067 1.4185703 1.4641867 1.5278505 1.5622400 1.5775056 1.6413987 1.6829615 1.7235223 1.8462019 1.8854196 1.9072897 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.765 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.25000 329 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695744 -3.5680449 -3.5623240 -3.5608243 -3.5572624 -3.5556525 -3.1243058 -3.1241836 -3.1237892 -3.1237776 -3.1233501 -3.1233347 -3.1233151 -3.1232776 -3.1225520 -3.1225326 -0.6396473 -0.5811084 -0.0086166 0.0512810 0.0911683 0.0922480 0.1362869 0.1607105 0.1654674 0.2851547 0.2880813 0.3088405 0.3186842 0.3221719 0.3927162 0.4073859 0.4675034 0.5000533 0.7089449 0.7939288 0.8619741 0.9022503 0.9152867 0.9806203 1.0715474 1.1416981 1.2600908 1.2907426 1.2918785 1.4240809 1.4766647 1.5292094 1.5675345 1.6131336 1.6598851 1.7185674 1.7257256 1.8108445 1.9067441 1.9301877 1.9904681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 539.595 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.31250 330 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695746 -3.5680455 -3.5623244 -3.5608261 -3.5572613 -3.5556528 -3.1243435 -3.1242081 -3.1237953 -3.1237809 -3.1233497 -3.1233402 -3.1233121 -3.1232984 -3.1225526 -3.1225349 -0.6349139 -0.5868878 -0.0030788 0.0435062 0.0897061 0.0906285 0.1405261 0.1626960 0.1660968 0.2857017 0.2886731 0.3141554 0.3186372 0.3225087 0.3947867 0.4021611 0.4573949 0.5001057 0.7275815 0.8034710 0.8680579 0.9033429 0.9041390 0.9936521 1.0402106 1.1284209 1.2409166 1.2549766 1.3098559 1.4335820 1.4885736 1.5198745 1.5867963 1.6375693 1.6533405 1.7117040 1.7724546 1.8286867 1.9051660 1.9536046 1.9715777 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.053 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.37500 331 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695736 -3.5680452 -3.5623243 -3.5608263 -3.5572628 -3.5556525 -3.1243431 -3.1242047 -3.1237912 -3.1237776 -3.1233448 -3.1233376 -3.1233044 -3.1232946 -3.1225747 -3.1225387 -0.6297965 -0.5928860 0.0034051 0.0353651 0.0878252 0.0900211 0.1438803 0.1637040 0.1671234 0.2861958 0.2891445 0.3184693 0.3186048 0.3228227 0.3971395 0.3998693 0.4483951 0.4976828 0.7483181 0.8124498 0.8739126 0.8911492 0.9011520 1.0105809 1.0116627 1.1227934 1.2195667 1.2222686 1.3342411 1.4452708 1.4975924 1.5036424 1.5905099 1.6439225 1.6745148 1.7046933 1.8166245 1.8617588 1.8800779 1.9450518 1.9587332 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2580.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1548.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 529.416 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.43750 332 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695725 -3.5680442 -3.5623239 -3.5608254 -3.5572620 -3.5556513 -3.1243375 -3.1241955 -3.1237877 -3.1237721 -3.1233370 -3.1233071 -3.1232956 -3.1232783 -3.1225761 -3.1225260 -0.6251837 -0.5980847 0.0106085 0.0271505 0.0866760 0.0895585 0.1460350 0.1640786 0.1680250 0.2865480 0.2894668 0.3185876 0.3211488 0.3230599 0.3992348 0.3995161 0.4419334 0.4949020 0.7669418 0.8180780 0.8791608 0.8798147 0.8973769 0.9909228 1.0261225 1.1229750 1.1979421 1.2021853 1.3572126 1.4557375 1.4855877 1.5036301 1.5764689 1.6531643 1.6841653 1.7448181 1.8034341 1.8587292 1.9050412 1.9221734 1.9407871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.12500 0.50000 333 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5695730 -3.5680446 -3.5623251 -3.5608254 -3.5572612 -3.5556525 -3.1243383 -3.1241978 -3.1237900 -3.1237884 -3.1233675 -3.1233117 -3.1232980 -3.1232839 -3.1225675 -3.1225390 -0.6230766 -0.6003974 0.0168229 0.0205933 0.0862837 0.0893839 0.1467767 0.1641673 0.1683567 0.2866652 0.2895829 0.3185793 0.3220255 0.3231403 0.3996351 0.4001209 0.4395095 0.4936967 0.7753790 0.8192166 0.8752641 0.8818022 0.8951010 0.9831516 1.0327819 1.1241405 1.1884645 1.1951608 1.3677808 1.4601288 1.4765108 1.5058879 1.5706516 1.6441137 1.7161627 1.7678880 1.7684761 1.8791899 1.8819064 1.9016608 1.9876219 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 570.596 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.00000 334 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695879 -3.5675885 -3.5627827 -3.5608240 -3.5572089 -3.5557043 -3.1242996 -3.1241940 -3.1238073 -3.1237740 -3.1233498 -3.1233258 -3.1232983 -3.1232900 -3.1225819 -3.1225504 -0.6443996 -0.5687491 -0.0113895 0.0626148 0.0942743 0.1052274 0.1086981 0.1511575 0.1693126 0.2789814 0.2848903 0.2880168 0.3147329 0.3154769 0.3909486 0.4427543 0.4585292 0.4860836 0.6981550 0.7859699 0.8446206 0.9048945 0.9467605 0.9872202 1.1096270 1.1922787 1.2022528 1.3312565 1.4040028 1.4424341 1.4517009 1.5042470 1.5318990 1.5818180 1.5884865 1.5989919 1.7561181 1.9158645 1.9193388 1.9891481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 533.677 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.12500 0.16667 0.06250 335 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695879 -3.5675886 -3.5627835 -3.5608241 -3.5572097 -3.5557028 -3.1242991 -3.1241942 -3.1238130 -3.1237737 -3.1233637 -3.1233295 -3.1232989 -3.1232962 -3.1225758 -3.1225472 -0.6438117 -0.5695157 -0.0109514 0.0612534 0.0944016 0.1024048 0.1119030 0.1518109 0.1693120 0.2791029 0.2847534 0.2892234 0.3147172 0.3155213 0.3911746 0.4349104 0.4660861 0.4846661 0.6991490 0.7876188 0.8471295 0.9056347 0.9443152 0.9875710 1.1049138 1.1770713 1.2206900 1.3194826 1.3931657 1.4255916 1.4711706 1.5091028 1.5435509 1.5677075 1.5982451 1.6186495 1.7527385 1.8983754 1.9317780 1.9531947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.917 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.12500 336 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695879 -3.5675891 -3.5627839 -3.5608238 -3.5572103 -3.5557024 -3.1242978 -3.1242018 -3.1238235 -3.1237731 -3.1233662 -3.1233287 -3.1233153 -3.1232961 -3.1225691 -3.1225438 -0.6420693 -0.5717655 -0.0096261 0.0575168 0.0946033 0.0987815 0.1166072 0.1535938 0.1693118 0.2794864 0.2847112 0.2922868 0.3146815 0.3156575 0.3918602 0.4235817 0.4729747 0.4840906 0.7025578 0.7923890 0.8539777 0.9077930 0.9374784 0.9887934 1.0904112 1.1638579 1.2393512 1.2979817 1.3660171 1.4155765 1.4793867 1.5166286 1.5622760 1.5767171 1.6208061 1.6512378 1.7395519 1.8867099 1.8978851 1.9463958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.18750 337 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695866 -3.5675890 -3.5627844 -3.5608235 -3.5572106 -3.5557012 -3.1243025 -3.1242021 -3.1238018 -3.1237741 -3.1233545 -3.1233480 -3.1233133 -3.1232875 -3.1225644 -3.1225267 -0.6392400 -0.5753516 -0.0073872 0.0521271 0.0945655 0.0955847 0.1214425 0.1560656 0.1692941 0.2801450 0.2849057 0.2965819 0.3146361 0.3158785 0.3930375 0.4139969 0.4676795 0.4909746 0.7093756 0.7998525 0.8632696 0.9110412 0.9272360 0.9917172 1.0691448 1.1506417 1.2460083 1.2869894 1.3336811 1.4122229 1.4830905 1.5157003 1.5723119 1.6078753 1.6616216 1.6875129 1.7193480 1.8446529 1.8965692 1.9592080 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.25000 338 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695866 -3.5675889 -3.5627849 -3.5608237 -3.5572109 -3.5557014 -3.1243122 -3.1242112 -3.1238035 -3.1237701 -3.1233558 -3.1233457 -3.1233145 -3.1232915 -3.1225589 -3.1225376 -0.6354483 -0.5800328 -0.0042117 0.0457209 0.0927194 0.0943978 0.1260373 0.1587287 0.1692213 0.2810306 0.2852193 0.3013755 0.3145845 0.3161696 0.3947345 0.4073316 0.4584248 0.4966425 0.7204719 0.8094409 0.8722271 0.9136697 0.9154612 0.9979897 1.0453901 1.1340937 1.2356751 1.2894453 1.3062052 1.4142663 1.4943263 1.5160850 1.5713098 1.6468413 1.6643448 1.7204370 1.7419453 1.8100242 1.9047206 1.9713256 1.9843681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1334.192 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.596 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.31250 339 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695854 -3.5675887 -3.5627850 -3.5608244 -3.5572099 -3.5557017 -3.1243191 -3.1242034 -3.1237996 -3.1237694 -3.1233528 -3.1233425 -3.1233100 -3.1233005 -3.1225553 -3.1225333 -0.6309043 -0.5854619 -0.0001028 0.0387595 0.0905356 0.0939050 0.1300619 0.1611887 0.1690605 0.2820639 0.2855467 0.3057443 0.3145422 0.3165538 0.3969509 0.4040125 0.4484749 0.4987683 0.7358824 0.8203322 0.8763405 0.9031542 0.9165222 1.0086901 1.0216639 1.1196208 1.2151664 1.2630213 1.3208160 1.4207044 1.5080287 1.5190687 1.5696780 1.6341288 1.6905907 1.7196636 1.7978979 1.8220010 1.8746091 1.9743348 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.37500 340 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695845 -3.5675881 -3.5627848 -3.5608253 -3.5572105 -3.5557014 -3.1243121 -3.1241980 -3.1238001 -3.1237843 -3.1233474 -3.1233354 -3.1233047 -3.1232938 -3.1225748 -3.1225353 -0.6259931 -0.5911205 0.0048824 0.0315721 0.0889338 0.0933986 0.1332117 0.1632072 0.1687898 0.2831078 0.2857419 0.3089060 0.3145119 0.3170196 0.3995056 0.4036980 0.4392588 0.4980756 0.7543600 0.8307117 0.8684583 0.9011162 0.9160394 0.9976750 1.0254036 1.1114247 1.1940077 1.2311012 1.3485615 1.4301862 1.5054552 1.5201837 1.5774316 1.6203961 1.6912718 1.7390919 1.8168133 1.8534240 1.8721359 1.9745688 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1312.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.12500 0.16667 0.43750 341 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695842 -3.5675880 -3.5627844 -3.5608252 -3.5572095 -3.5557009 -3.1243086 -3.1241994 -3.1237977 -3.1237870 -3.1233463 -3.1233242 -3.1232974 -3.1232918 -3.1225699 -3.1225295 -0.6215611 -0.5960503 0.0105971 0.0244765 0.0879568 0.0930211 0.1352223 0.1646235 0.1684537 0.2839783 0.2857564 0.3106383 0.3144915 0.3174276 0.4017622 0.4051416 0.4322068 0.4963598 0.7726481 0.8351920 0.8576862 0.9049577 0.9137245 0.9803426 1.0408338 1.1078505 1.1812648 1.2032396 1.3760899 1.4402242 1.4973916 1.5030208 1.5851309 1.6379857 1.6732632 1.7616785 1.7866147 1.8965172 1.9254523 1.9352100 1.9784506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.958 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.16667 0.50000 342 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695840 -3.5675887 -3.5627851 -3.5608253 -3.5572089 -3.5557014 -3.1243301 -3.1242137 -3.1238002 -3.1237993 -3.1233600 -3.1233137 -3.1232925 -3.1232774 -3.1225707 -3.1225425 -0.6195310 -0.5982552 0.0155538 0.0190480 0.0876246 0.0928821 0.1359147 0.1651742 0.1682624 0.2843607 0.2856873 0.3111619 0.3144687 0.3175963 0.4026952 0.4061457 0.4293586 0.4955104 0.7819791 0.8321851 0.8558503 0.9076670 0.9117827 0.9735107 1.0481266 1.1062466 1.1844021 1.1847959 1.3896213 1.4451956 1.4905346 1.4935712 1.5874315 1.6482516 1.6793418 1.7306251 1.8104770 1.9055083 1.9237822 1.9486478 1.9897319 1.9978413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 530.734 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.00000 343 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695243 -3.5670919 -3.5632871 -3.5608974 -3.5571442 -3.5557657 -3.1243119 -3.1241985 -3.1237909 -3.1237895 -3.1233463 -3.1233369 -3.1232966 -3.1232937 -3.1225977 -3.1225477 -0.6387660 -0.5686586 -0.0019655 0.0541133 0.0924177 0.1002031 0.1073267 0.1490086 0.1750512 0.2683885 0.2832486 0.2860578 0.3095959 0.3100826 0.3929225 0.4377703 0.4437594 0.4813682 0.7176994 0.7973520 0.8438013 0.9275604 0.9691518 0.9977499 1.0851330 1.1647954 1.1815411 1.3277505 1.3928645 1.4379033 1.4640661 1.4898119 1.5617636 1.6094067 1.6237020 1.6360747 1.7365702 1.9204210 1.9522566 1.9951884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.06250 344 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695241 -3.5670918 -3.5632873 -3.5608981 -3.5571445 -3.5557640 -3.1243239 -3.1241992 -3.1237918 -3.1237903 -3.1233613 -3.1233392 -3.1232970 -3.1232894 -3.1225842 -3.1225444 -0.6382092 -0.5693533 -0.0018933 0.0529097 0.0924628 0.1000192 0.1081067 0.1496125 0.1750273 0.2686511 0.2830804 0.2870103 0.3095730 0.3101442 0.3931647 0.4282617 0.4533257 0.4803721 0.7178243 0.7992618 0.8467702 0.9271993 0.9653279 0.9994434 1.0785740 1.1596045 1.1939245 1.3199182 1.3788748 1.4194386 1.4811142 1.5118249 1.5625402 1.5836347 1.6421152 1.6544843 1.7329057 1.9111494 1.9415632 1.9938559 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.136 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.12500 345 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695231 -3.5670924 -3.5632874 -3.5608982 -3.5571449 -3.5557638 -3.1243205 -3.1242007 -3.1238011 -3.1237926 -3.1233728 -3.1233589 -3.1232988 -3.1232962 -3.1225736 -3.1225414 -0.6365596 -0.5713946 -0.0016167 0.0496007 0.0924947 0.0994905 0.1102831 0.1512574 0.1749548 0.2694263 0.2829224 0.2893198 0.3095369 0.3103420 0.3938985 0.4179373 0.4615831 0.4796807 0.7188618 0.8045568 0.8548655 0.9256528 0.9568157 1.0030940 1.0621190 1.1558081 1.2112445 1.3029587 1.3531884 1.4025416 1.4914615 1.5367028 1.5642501 1.5877636 1.6641022 1.6846110 1.7225590 1.8985779 1.9047709 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 570.596 Mflops Seclr4(Backtransform (CPU)) : 0.040 102.438 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.18750 346 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695223 -3.5670922 -3.5632876 -3.5608975 -3.5571454 -3.5557622 -3.1243048 -3.1242013 -3.1237990 -3.1237860 -3.1233561 -3.1233527 -3.1233212 -3.1232846 -3.1225560 -3.1225302 -0.6338828 -0.5746566 -0.0009782 0.0448466 0.0923163 0.0987965 0.1133696 0.1535367 0.1748160 0.2706701 0.2829231 0.2923711 0.3095034 0.3106815 0.3951662 0.4101738 0.4599648 0.4847319 0.7222622 0.8124276 0.8652311 0.9218058 0.9486648 1.0078143 1.0418585 1.1497399 1.2180540 1.2928170 1.3299042 1.3938365 1.4831353 1.5431165 1.5670770 1.6338250 1.6904998 1.7090688 1.7160624 1.8574705 1.9022979 1.9937023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.596 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.25000 347 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695219 -3.5670922 -3.5632882 -3.5608983 -3.5571459 -3.5557629 -3.1243110 -3.1242089 -3.1238060 -3.1237935 -3.1233548 -3.1233473 -3.1233224 -3.1232944 -3.1225606 -3.1225463 -0.6302993 -0.5789298 0.0002094 0.0392707 0.0918037 0.0982169 0.1167399 0.1559917 0.1745901 0.2722988 0.2829485 0.2955044 0.3094545 0.3111416 0.3969955 0.4057112 0.4523182 0.4912940 0.7293541 0.8222155 0.8713427 0.9177041 0.9440536 1.0143639 1.0214631 1.1378067 1.2068105 1.2940989 1.3152458 1.3916600 1.4813253 1.5385012 1.5724595 1.6701059 1.6839651 1.7362935 1.7593769 1.8205366 1.8895320 1.9695889 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.31250 348 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695217 -3.5670920 -3.5632880 -3.5608983 -3.5571444 -3.5557632 -3.1242888 -3.1242036 -3.1237872 -3.1237782 -3.1233611 -3.1233468 -3.1233109 -3.1232951 -3.1225522 -3.1225306 -0.6260092 -0.5839080 0.0020855 0.0333848 0.0910436 0.0978765 0.1198846 0.1582434 0.1742952 0.2741969 0.2828497 0.2980825 0.3094201 0.3116919 0.3994104 0.4047345 0.4430622 0.4953607 0.7407689 0.8331362 0.8649488 0.9206251 0.9419392 1.0019745 1.0239733 1.1244526 1.1863555 1.2726752 1.3331137 1.3952385 1.4930701 1.5284985 1.5722904 1.6443869 1.7314104 1.7491205 1.7983582 1.8292793 1.8436243 1.9879274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 570.596 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.37500 349 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695216 -3.5670924 -3.5632878 -3.5608985 -3.5571453 -3.5557631 -3.1242880 -3.1241980 -3.1237914 -3.1237795 -3.1233592 -3.1233454 -3.1233106 -3.1233041 -3.1225703 -3.1225318 -0.6213755 -0.5891242 0.0046412 0.0276558 0.0902695 0.0977187 0.1224189 0.1600311 0.1739719 0.2761878 0.2824436 0.2997617 0.3093911 0.3121901 0.4022378 0.4067181 0.4338387 0.4966033 0.7561556 0.8409742 0.8518969 0.9284626 0.9402074 0.9841698 1.0369740 1.1124881 1.1698616 1.2415546 1.3637542 1.4033149 1.4915692 1.5348287 1.5625583 1.6321164 1.7289284 1.7687533 1.7916026 1.8474312 1.8843663 1.9985175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.43750 350 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695211 -3.5670925 -3.5632873 -3.5608979 -3.5571443 -3.5557632 -3.1242891 -3.1241981 -3.1237785 -3.1237761 -3.1233576 -3.1233346 -3.1233002 -3.1232931 -3.1225645 -3.1225292 -0.6171898 -0.5936985 0.0075061 0.0227714 0.0897082 0.0976598 0.1240600 0.1611843 0.1737148 0.2780587 0.2816818 0.3006258 0.3093735 0.3125167 0.4048403 0.4105510 0.4256902 0.4962396 0.7737676 0.8264018 0.8564977 0.9356501 0.9380225 0.9702846 1.0522065 1.0985342 1.1685816 1.2105953 1.3949017 1.4133580 1.4764803 1.5190290 1.5860229 1.6303220 1.7094845 1.7289744 1.8310240 1.8950777 1.9317652 1.9686101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1268.944 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 520.592 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.174 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.20833 0.50000 351 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695197 -3.5670917 -3.5632878 -3.5608974 -3.5571438 -3.5557628 -3.1242840 -3.1241902 -3.1237780 -3.1237714 -3.1233644 -3.1233228 -3.1232915 -3.1232734 -3.1225581 -3.1225254 -0.6152664 -0.5957582 0.0091079 0.0204814 0.0895078 0.0976488 0.1246281 0.1615852 0.1736123 0.2791368 0.2810062 0.3008872 0.3093682 0.3126253 0.4059705 0.4136909 0.4210827 0.4958701 0.7853473 0.8143252 0.8602210 0.9367211 0.9389119 0.9645609 1.0624108 1.0882139 1.1811289 1.1875259 1.4119764 1.4178439 1.4687722 1.5039328 1.6179386 1.6185888 1.7025921 1.7049636 1.8586480 1.9221538 1.9518877 1.9535970 1.9870792 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 133.650 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.00000 352 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693861 -3.5665635 -3.5638240 -3.5610457 -3.5570674 -3.5558386 -3.1242771 -3.1242030 -3.1237915 -3.1237849 -3.1233561 -3.1233460 -3.1232994 -3.1232946 -3.1225859 -3.1225485 -0.6322347 -0.5689449 0.0090509 0.0453990 0.0765698 0.1047438 0.1094311 0.1465431 0.1819885 0.2584407 0.2810679 0.2833728 0.3035826 0.3057254 0.3943387 0.4300286 0.4311456 0.4768251 0.7369757 0.8079899 0.8445941 0.9411885 0.9940721 1.0067964 1.0690297 1.1457196 1.1681725 1.3299275 1.3721364 1.4175233 1.4767778 1.4799195 1.6097301 1.6321006 1.6495108 1.6894731 1.7334508 1.8785942 1.9761048 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.436 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.06250 353 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693851 -3.5665635 -3.5638241 -3.5610460 -3.5570673 -3.5558372 -3.1242956 -3.1242042 -3.1237973 -3.1237929 -3.1233659 -3.1233568 -3.1232960 -3.1232913 -3.1225814 -3.1225517 -0.6317176 -0.5695534 0.0084569 0.0443485 0.0776329 0.1044535 0.1097453 0.1470784 0.1819420 0.2587283 0.2808332 0.2841122 0.3035651 0.3058255 0.3946011 0.4198612 0.4421129 0.4759795 0.7358243 0.8102135 0.8479712 0.9386890 0.9891695 1.0104284 1.0616933 1.1498187 1.1744874 1.3244374 1.3560750 1.4122908 1.4640484 1.5236200 1.5959150 1.6071951 1.6867021 1.6969603 1.7274310 1.8829006 1.9590246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.030 133.155 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.12500 354 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693841 -3.5665633 -3.5638240 -3.5610460 -3.5570678 -3.5558360 -3.1242862 -3.1242029 -3.1238005 -3.1237914 -3.1233697 -3.1233538 -3.1232911 -3.1232794 -3.1225645 -3.1225412 -0.6301865 -0.5713444 0.0069145 0.0415023 0.0804165 0.1035871 0.1106601 0.1485407 0.1817951 0.2595838 0.2805228 0.2857491 0.3035438 0.3061142 0.3954050 0.4112793 0.4517783 0.4747562 0.7337025 0.8158404 0.8568465 0.9317564 0.9810550 1.0161156 1.0457084 1.1565867 1.1877492 1.3093032 1.3338858 1.3928656 1.4782949 1.5507450 1.5904796 1.6006159 1.7110780 1.7185255 1.7263537 1.8889946 1.9237136 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 576.744 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.18750 355 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693841 -3.5665630 -3.5638239 -3.5610458 -3.5570676 -3.5558359 -3.1242863 -3.1242021 -3.1237990 -3.1237881 -3.1233624 -3.1233523 -3.1232922 -3.1232794 -3.1225625 -3.1225357 -0.6277051 -0.5742168 0.0049781 0.0374675 0.0840602 0.1023835 0.1119372 0.1505731 0.1815522 0.2610025 0.2802679 0.2876918 0.3035111 0.3065631 0.3968051 0.4056466 0.4542673 0.4776533 0.7330643 0.8234956 0.8660009 0.9241339 0.9741210 1.0202597 1.0296495 1.1588339 1.1932457 1.2989358 1.3192679 1.3793820 1.4730174 1.5556393 1.5768158 1.6533564 1.7026580 1.7422358 1.7515292 1.8803198 1.8960472 1.9694456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.25000 356 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693841 -3.5665641 -3.5638245 -3.5610458 -3.5570686 -3.5558358 -3.1242866 -3.1242059 -3.1238017 -3.1237971 -3.1233605 -3.1233518 -3.1233127 -3.1232913 -3.1225575 -3.1225447 -0.6243877 -0.5779962 0.0032280 0.0328416 0.0876644 0.1013342 0.1132005 0.1527596 0.1812177 0.2629265 0.2799198 0.2894865 0.3034715 0.3070783 0.3989252 0.4033281 0.4493115 0.4844035 0.7357496 0.8326563 0.8649052 0.9251098 0.9693496 1.0084203 1.0305896 1.1547902 1.1799070 1.3034420 1.3134054 1.3728759 1.4621334 1.5451166 1.5802526 1.6920490 1.7134496 1.7500453 1.7915231 1.8500534 1.8650159 1.9669156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.31250 357 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693841 -3.5665643 -3.5638251 -3.5610461 -3.5570672 -3.5558361 -3.1242951 -3.1242092 -3.1238077 -3.1238008 -3.1233728 -3.1233533 -3.1233090 -3.1232951 -3.1225584 -3.1225353 -0.6204233 -0.5824237 0.0020646 0.0281678 0.0903516 0.1010607 0.1141754 0.1547577 0.1808401 0.2652457 0.2792905 0.2908422 0.3034286 0.3075350 0.4018184 0.4041019 0.4416622 0.4902159 0.7427093 0.8425039 0.8512533 0.9361864 0.9667936 0.9920501 1.0378791 1.1455950 1.1601082 1.2834745 1.3406521 1.3724747 1.4652865 1.5224566 1.5847522 1.6787190 1.7637335 1.7671300 1.8035944 1.8187088 1.8642852 1.9941768 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.37500 358 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693835 -3.5665644 -3.5638245 -3.5610460 -3.5570670 -3.5558357 -3.1242965 -3.1242093 -3.1238034 -3.1237989 -3.1233648 -3.1233473 -3.1233089 -3.1232857 -3.1225696 -3.1225278 -0.6161465 -0.5870934 0.0016108 0.0239998 0.0915972 0.1018643 0.1147467 0.1563269 0.1804834 0.2677639 0.2782305 0.2917005 0.3034038 0.3078444 0.4049793 0.4074119 0.4335576 0.4935393 0.7541167 0.8302532 0.8543530 0.9482161 0.9661570 0.9769086 1.0472796 1.1226426 1.1587880 1.2544135 1.3719018 1.3816431 1.4645997 1.5218830 1.5672205 1.6688755 1.7459442 1.7790078 1.8081107 1.8404436 1.9153506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 570.596 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.43750 359 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693841 -3.5665651 -3.5638242 -3.5610467 -3.5570675 -3.5558364 -3.1242858 -3.1242057 -3.1237926 -3.1237862 -3.1233707 -3.1233563 -3.1233020 -3.1232982 -3.1225672 -3.1225354 -0.6122813 -0.5912216 0.0016637 0.0209950 0.0918612 0.1030210 0.1149665 0.1573184 0.1802226 0.2701238 0.2768229 0.2921468 0.3033932 0.3079934 0.4078536 0.4118298 0.4261824 0.4947715 0.7694501 0.8092140 0.8632429 0.9543823 0.9665059 0.9670262 1.0597349 1.0979232 1.1711560 1.2232825 1.3842083 1.4120614 1.4501690 1.5318881 1.5566420 1.6486840 1.7227208 1.7596801 1.8533876 1.8880689 1.9484533 1.9949705 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.25000 0.50000 360 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693845 -3.5665661 -3.5638248 -3.5610471 -3.5570680 -3.5558378 -3.1242899 -3.1242113 -3.1237963 -3.1237875 -3.1233875 -3.1233609 -3.1233151 -3.1232976 -3.1225627 -3.1225520 -0.6104996 -0.5930959 0.0017724 0.0198716 0.0918637 0.1035374 0.1150041 0.1576547 0.1801238 0.2713491 0.2759194 0.2922749 0.3033870 0.3080365 0.4091550 0.4149436 0.4219411 0.4949921 0.7849965 0.7916665 0.8669766 0.9537744 0.9656205 0.9668118 1.0743855 1.0787429 1.1885826 1.1993974 1.3900467 1.4247277 1.4477039 1.5148022 1.5817715 1.6235591 1.7199194 1.7509120 1.8947996 1.9040335 1.9358655 1.9846522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 570.596 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.00000 361 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691737 -3.5660129 -3.5643857 -3.5612647 -3.5569798 -3.5559215 -3.1242831 -3.1242175 -3.1238087 -3.1237959 -3.1233984 -3.1233423 -3.1233002 -3.1232862 -3.1225920 -3.1225550 -0.6250187 -0.5698061 0.0206721 0.0377214 0.0604355 0.1092537 0.1116885 0.1437623 0.1899175 0.2501186 0.2783575 0.2790905 0.2969649 0.3022241 0.3942978 0.4183286 0.4253228 0.4716764 0.7560211 0.8188398 0.8479980 0.9451492 0.9787272 1.0520927 1.0529984 1.1387432 1.1642549 1.3434365 1.3514059 1.3864024 1.4795648 1.4925512 1.6393289 1.6541610 1.6674794 1.7461323 1.7623850 1.8389183 1.9779062 1.9876822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.06250 362 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691741 -3.5660124 -3.5643857 -3.5612647 -3.5569803 -3.5559195 -3.1242856 -3.1242170 -3.1238090 -3.1237987 -3.1233718 -3.1233522 -3.1232955 -3.1232905 -3.1225766 -3.1225396 -0.6245508 -0.5703162 0.0186388 0.0368782 0.0627578 0.1084171 0.1124531 0.1442179 0.1898460 0.2503892 0.2779842 0.2797224 0.2969580 0.3023164 0.3945404 0.4121676 0.4330885 0.4710110 0.7532256 0.8213353 0.8518076 0.9408267 0.9774170 1.0490578 1.0520993 1.1427683 1.1705036 1.3301602 1.3413989 1.3976460 1.4519383 1.5380309 1.6023041 1.6474653 1.7015755 1.7541599 1.7583708 1.8515277 1.9620440 1.9840156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.510 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.12500 363 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691745 -3.5660131 -3.5643852 -3.5612644 -3.5569796 -3.5559204 -3.1242791 -3.1242195 -3.1238012 -3.1237998 -3.1233693 -3.1233564 -3.1232905 -3.1232898 -3.1225629 -3.1225398 -0.6231671 -0.5718219 0.0138470 0.0345016 0.0684211 0.1067976 0.1138093 0.1454675 0.1896391 0.2512124 0.2775341 0.2807824 0.2969408 0.3025663 0.3953017 0.4060100 0.4432722 0.4696959 0.7474269 0.8268634 0.8607428 0.9312409 0.9738564 1.0391036 1.0530640 1.1513733 1.1841103 1.3030750 1.3335816 1.3878428 1.4564572 1.5566614 1.6073377 1.6212054 1.7272617 1.7655920 1.7765751 1.8718701 1.9330890 1.9750307 1.9801575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 549.441 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.997 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.18750 364 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691742 -3.5660129 -3.5643847 -3.5612647 -3.5569803 -3.5559197 -3.1242743 -3.1242147 -3.1238023 -3.1237999 -3.1233702 -3.1233610 -3.1232934 -3.1232877 -3.1225600 -3.1225408 -0.6209278 -0.5742450 0.0083137 0.0310048 0.0754031 0.1049890 0.1150816 0.1472178 0.1893062 0.2526037 0.2770556 0.2819001 0.2969183 0.3028765 0.3967146 0.4027919 0.4495116 0.4707474 0.7425375 0.8337343 0.8649852 0.9267971 0.9690875 1.0262536 1.0559182 1.1559597 1.1929253 1.2905259 1.3248742 1.3723362 1.4576966 1.5485589 1.5884755 1.6701093 1.7313088 1.7778408 1.8057918 1.8715872 1.9096000 1.9443569 1.9771138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.25000 365 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691744 -3.5660130 -3.5643847 -3.5612642 -3.5569811 -3.5559193 -3.1242756 -3.1242124 -3.1238025 -3.1237985 -3.1233737 -3.1233629 -3.1232995 -3.1232974 -3.1225649 -3.1225511 -0.6179405 -0.5774513 0.0032479 0.0269267 0.0824144 0.1033479 0.1158573 0.1491311 0.1888889 0.2545252 0.2763276 0.2829000 0.2968898 0.3031589 0.3991363 0.4024001 0.4482890 0.4768210 0.7408085 0.8418739 0.8548125 0.9363932 0.9645974 1.0126642 1.0598417 1.1503923 1.1881198 1.3022430 1.3179523 1.3630246 1.4453939 1.5390215 1.5788542 1.7267226 1.7405585 1.7675715 1.8261585 1.8450433 1.8961018 1.9507880 1.9931477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.31250 366 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691748 -3.5660134 -3.5643861 -3.5612652 -3.5569799 -3.5559195 -3.1242917 -3.1242254 -3.1238200 -3.1238177 -3.1233808 -3.1233703 -3.1233033 -3.1232925 -3.1225636 -3.1225446 -0.6143800 -0.5812334 -0.0007838 0.0228501 0.0885625 0.1024038 0.1158067 0.1509084 0.1884394 0.2568641 0.2751852 0.2836745 0.2968480 0.3033408 0.4026718 0.4041242 0.4431577 0.4839636 0.7432372 0.8360540 0.8511608 0.9509811 0.9630032 0.9994270 1.0639015 1.1351999 1.1817358 1.2956598 1.3402763 1.3583703 1.4424577 1.5116171 1.5870253 1.7208390 1.7619039 1.7690603 1.8209270 1.8499737 1.9085092 1.9729727 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1348.989 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.917 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.37500 367 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691749 -3.5660137 -3.5643858 -3.5612652 -3.5569796 -3.5559201 -3.1242979 -3.1242307 -3.1238273 -3.1238164 -3.1233845 -3.1233699 -3.1233098 -3.1232923 -3.1225796 -3.1225486 -0.6105477 -0.5852548 -0.0035868 0.0193577 0.0927417 0.1031015 0.1147488 0.1523272 0.1880474 0.2594220 0.2735839 0.2842261 0.2968198 0.3034372 0.4060441 0.4077168 0.4372840 0.4892583 0.7501084 0.8153214 0.8607933 0.9543437 0.9714320 0.9884026 1.0677340 1.1172945 1.1835921 1.2706993 1.3581437 1.3792435 1.4396811 1.5057073 1.5730864 1.6849457 1.7590177 1.7840198 1.8324630 1.8771783 1.9442661 1.9882145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1828.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 548.555 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.29167 0.43750 368 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691747 -3.5660146 -3.5643862 -3.5612661 -3.5569814 -3.5559209 -3.1242940 -3.1242260 -3.1238377 -3.1238190 -3.1233980 -3.1233771 -3.1233180 -3.1233089 -3.1225797 -3.1225543 -0.6070857 -0.5888443 -0.0051887 0.0169864 0.0943407 0.1059245 0.1126563 0.1532308 0.1877735 0.2617377 0.2718413 0.2845511 0.2968067 0.3034739 0.4090769 0.4109261 0.4324602 0.4921614 0.7611194 0.7954516 0.8688409 0.9516552 0.9791720 0.9826172 1.0710622 1.1037464 1.1949910 1.2423105 1.3630779 1.4084618 1.4347301 1.5289438 1.5433088 1.6383381 1.7644653 1.8152848 1.8224890 1.9190392 1.9455501 1.9883931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1371.388 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.220 748.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 664.916 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.12500 0.29167 0.50000 369 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691755 -3.5660153 -3.5643860 -3.5612661 -3.5569806 -3.5559219 -3.1242931 -3.1242239 -3.1238195 -3.1238190 -3.1233968 -3.1233794 -3.1233234 -3.1233039 -3.1225716 -3.1225618 -0.6054858 -0.5904891 -0.0057033 0.0161426 0.0946233 0.1088755 0.1102037 0.1535396 0.1876783 0.2628301 0.2709425 0.2846594 0.2968034 0.3034900 0.4108604 0.4117489 0.4305077 0.4930359 0.7723727 0.7811809 0.8721681 0.9497889 0.9803971 0.9824289 1.0725905 1.0986723 1.2113679 1.2198268 1.3671604 1.4062348 1.4510560 1.5195245 1.5544153 1.6089113 1.7695513 1.8070061 1.8584846 1.8887476 1.9727417 1.9951417 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 656.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.33333 0.00000 370 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5688944 -3.5654479 -3.5649610 -3.5615506 -3.5568831 -3.5560107 -3.1242937 -3.1242177 -3.1238316 -3.1238048 -3.1233663 -3.1233413 -3.1233031 -3.1232787 -3.1225765 -3.1225427 -0.6173654 -0.5714352 0.0247100 0.0395103 0.0455561 0.1123981 0.1142142 0.1407410 0.1985547 0.2434189 0.2741326 0.2752211 0.2902077 0.2984530 0.3921987 0.4088154 0.4226980 0.4657594 0.7749292 0.8304358 0.8537613 0.9417373 0.9595271 1.0320574 1.0932022 1.1479729 1.1648531 1.3385745 1.3505496 1.3719776 1.4858276 1.5112167 1.6191052 1.6715065 1.7158831 1.7724283 1.8073903 1.8267703 1.9157610 1.9557492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 681.034 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.33333 0.06250 371 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5688947 -3.5654486 -3.5649610 -3.5615506 -3.5568836 -3.5560120 -3.1242969 -3.1242153 -3.1238349 -3.1238007 -3.1233943 -3.1233521 -3.1232938 -3.1232852 -3.1225814 -3.1225439 -0.6169575 -0.5718384 0.0219565 0.0345126 0.0526061 0.1110597 0.1155636 0.1411112 0.1984638 0.2436783 0.2741063 0.2752988 0.2901982 0.2984781 0.3923914 0.4062073 0.4276093 0.4653630 0.7702795 0.8329794 0.8577609 0.9362150 0.9590720 1.0340476 1.0909689 1.1446055 1.1764917 1.3132702 1.3673736 1.3751294 1.4544864 1.5542694 1.5919459 1.6716087 1.7250381 1.7852898 1.8091901 1.8377383 1.9156738 1.9420823 1.9922947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 677.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.33333 0.12500 372 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5688958 -3.5654485 -3.5649603 -3.5615503 -3.5568830 -3.5560131 -3.1242902 -3.1242158 -3.1238223 -3.1238013 -3.1233728 -3.1233622 -3.1232949 -3.1232807 -3.1225742 -3.1225386 -0.6157523 -0.5730288 0.0151214 0.0296076 0.0624390 0.1090652 0.1175319 0.1421337 0.1982031 0.2444582 0.2739462 0.2755426 0.2901832 0.2985334 0.3931158 0.4031765 0.4369027 0.4644916 0.7607292 0.8378564 0.8642012 0.9282171 0.9572736 1.0338640 1.0892215 1.1424579 1.1970734 1.2889865 1.3578908 1.3843202 1.4405227 1.5506929 1.6200995 1.6355721 1.7605638 1.7994489 1.8285478 1.8568917 1.9099738 1.9157298 1.9480336 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 670.788 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.33333 0.18750 373 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5688968 -3.5654490 -3.5649610 -3.5615508 -3.5568838 -3.5560130 -3.1242903 -3.1242292 -3.1238291 -3.1238253 -3.1233832 -3.1233759 -3.1233051 -3.1232969 -3.1225718 -3.1225481 -0.6138062 -0.5749545 0.0073600 0.0250922 0.0720926 0.1070378 0.1193034 0.1435885 0.1977968 0.2457571 0.2734750 0.2759100 0.2901498 0.2985606 0.3948338 0.4022090 0.4453382 0.4647571 0.7517624 0.8435149 0.8591305 0.9334507 0.9542202 1.0263136 1.0918362 1.1384071 1.2147457 1.2793862 1.3444309 1.3763415 1.4401543 1.5379928 1.5895072 1.6871321 1.7779708 1.8055085 1.8476672 1.8629485 1.8961325 1.9005620 1.9414937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 670.788 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.33333 0.25000 374 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5688966 -3.5654491 -3.5649612 -3.5615504 -3.5568851 -3.5560123 -3.1242823 -3.1242308 -3.1238236 -3.1238177 -3.1233898 -3.1233825 -3.1233034 -3.1232970 -3.1225686 -3.1225588 -0.6112183 -0.5775201 0.0003607 0.0204942 0.0809792 0.1052078 0.1204403 0.1452436 0.1973162 0.2475445 0.2725019 0.2763699 0.2901204 0.2985650 0.3979039 0.4031403 0.4481210 0.4695873 0.7458790 0.8410149 0.8514075 0.9504048 0.9514044 1.0148009 1.0949136 1.1287556 1.2207090 1.2923649 1.3334033 1.3685472 1.4293946 1.5384878 1.5610536 1.7425571 1.7862273 1.7882307 1.8076736 1.8896262 1.9007951 1.9123240 1.9682078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 699.840 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.510 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.33333 0.31250 375 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5688963 -3.5654487 -3.5649604 -3.5615501 -3.5568822 -3.5560121 -3.1242827 -3.1242286 -3.1238210 -3.1238157 -3.1233821 -3.1233655 -3.1232927 -3.1232826 -3.1225613 -3.1225421 -0.6081458 -0.5805719 -0.0052695 0.0161378 0.0886810 0.1038880 0.1206032 0.1468675 0.1968354 0.2497283 0.2710113 0.2768300 0.2900915 0.2985524 0.4017305 0.4056748 0.4460190 0.4774033 0.7440135 0.8208141 0.8590098 0.9475374 0.9703321 1.0026826 1.0941973 1.1187254 1.2207845 1.3073406 1.3348632 1.3603286 1.4259856 1.5079532 1.5735652 1.7264480 1.7570029 1.8004166 1.8378357 1.8894521 1.9146492 1.9400815 1.9954269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 670.788 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.33333 0.37500 376 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5688964 -3.5654493 -3.5649605 -3.5615507 -3.5568835 -3.5560130 -3.1242860 -3.1242301 -3.1238293 -3.1238192 -3.1233895 -3.1233805 -3.1233071 -3.1232959 -3.1225797 -3.1225489 -0.6048520 -0.5838505 -0.0093112 0.0125270 0.0944611 0.1036777 0.1197111 0.1482279 0.1964192 0.2520385 0.2691437 0.2772081 0.2900630 0.2985416 0.4050598 0.4093429 0.4426969 0.4842605 0.7463658 0.8009388 0.8671816 0.9456398 0.9831888 0.9923278 1.0891160 1.1153306 1.2241007 1.2913978 1.3534961 1.3670949 1.4239038 1.5002780 1.5656696 1.6784509 1.7575602 1.8090863 1.8764132 1.8904577 1.9375250 1.9541097 1.9704407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 549 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 549 128 allocate hpanel 0.5 MB dimensions 549 128 allocate spanelus 0.5 MB dimensions 549 128 allocate slen 0.5 MB dimensions 549 128 allocate x2 0.5 MB dimensions 549 128 allocate legendre 7.0 MB dimensions 549 13 128 allocate al,bl (row) 0.2 MB dimensions 549 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 549 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 549 2 allocate phsc 0.0 MB dimensions 549 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2757.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1838.546 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 668.562 Mflops Seclr4(Backtransform (CPU)) : 0.010 429.496 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.33333 0.43750 377 MATRIX SIZE 549 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5688970 -3.5654495 -3.5649619 -3.5615508 -3.5568846 -3.5560144 -3.1242883 -3.1242336 -3.1238437 -3.1238309 -3.1234121 -3.1233887 -3.1233234 -3.1233121 -3.1225841 -3.1225661 -0.6018830 -0.5868106 -0.0117183 0.0101353 0.0971733 0.1053407 0.1181260 0.1491286 0.1961361 0.2540362 0.2673793 0.2774547 0.2900413 0.2985471 0.4075320 0.4123371 0.4400493 0.4886194 0.7524133 0.7838903 0.8739001 0.9446700 0.9837004 0.9893833 1.0854848 1.1163279 1.2334141 1.2694457 1.3522106 1.3867621 1.4283017 1.5224493 1.5360119 1.6307661 1.7884303 1.8183897 1.8675792 1.8887579 1.9226870 1.9615990 1.9945455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1645.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 707.813 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.142 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.33333 0.50000 378 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5688971 -3.5654497 -3.5649618 -3.5615513 -3.5568846 -3.5560144 -3.1242877 -3.1242319 -3.1238339 -3.1238333 -3.1234091 -3.1233876 -3.1233239 -3.1233097 -3.1225792 -3.1225662 -0.6005089 -0.5881816 -0.0125141 0.0092972 0.0976906 0.1067303 0.1171458 0.1494426 0.1960378 0.2549042 0.2665903 0.2775408 0.2900374 0.2985522 0.4085596 0.4133656 0.4390785 0.4900879 0.7577762 0.7747901 0.8766224 0.9442707 0.9819361 0.9891600 1.0846368 1.1173097 1.2463158 1.2517789 1.3535650 1.3833447 1.4469065 1.5129501 1.5441905 1.6029953 1.8217289 1.8228672 1.8544090 1.8630768 1.9206545 1.9609712 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 816.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.538 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.37500 0.00000 379 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5685516 -3.5655405 -3.5648802 -3.5618974 -3.5567802 -3.5561115 -3.1242904 -3.1242239 -3.1238393 -3.1238035 -3.1233867 -3.1233622 -3.1232920 -3.1232827 -3.1225781 -3.1225679 -0.6095504 -0.5739985 0.0194276 0.0328579 0.0526489 0.1130437 0.1170524 0.1375842 0.2074998 0.2383058 0.2696151 0.2718336 0.2839337 0.2934558 0.3891956 0.4012997 0.4236562 0.4591633 0.7937040 0.8425510 0.8609488 0.9340284 0.9402877 1.0082912 1.1226380 1.1658075 1.1693146 1.3144924 1.3437477 1.4118609 1.4977676 1.5323553 1.5950562 1.6754126 1.7359794 1.7416215 1.8224250 1.8597405 1.9193855 1.9300685 1.9872394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 674.494 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.630 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.06250 380 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5685523 -3.5655409 -3.5648805 -3.5618978 -3.5567799 -3.5561130 -3.1242898 -3.1242355 -3.1238391 -3.1238233 -3.1233910 -3.1233819 -3.1233094 -3.1232834 -3.1225810 -3.1225555 -0.6092135 -0.5742866 0.0173814 0.0292234 0.0573809 0.1120696 0.1182460 0.1378818 0.2073914 0.2385461 0.2696390 0.2717231 0.2839196 0.2934161 0.3895320 0.4009510 0.4265965 0.4590989 0.7872541 0.8447562 0.8639062 0.9283105 0.9417008 1.0149927 1.1140457 1.1583448 1.1859595 1.3014280 1.3600408 1.4065078 1.4677836 1.5653395 1.5795600 1.6809930 1.7234191 1.7660366 1.8319852 1.8612624 1.9055195 1.9319361 1.9652622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 674.494 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.12500 381 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5685533 -3.5655407 -3.5648810 -3.5618982 -3.5567796 -3.5561139 -3.1242928 -3.1242365 -3.1238440 -3.1238245 -3.1233998 -3.1233800 -3.1233009 -3.1232992 -3.1225780 -3.1225511 -0.6082200 -0.5751422 0.0115736 0.0234534 0.0663540 0.1103212 0.1205516 0.1386989 0.2070901 0.2392659 0.2696968 0.2713684 0.2838898 0.2933172 0.3908040 0.4007627 0.4338738 0.4590154 0.7742920 0.8481555 0.8632289 0.9272304 0.9428652 1.0250183 1.1039185 1.1468490 1.2109882 1.2879500 1.3749885 1.3950357 1.4448521 1.5334511 1.6317513 1.6487838 1.7542429 1.7948810 1.8523148 1.8602977 1.8788121 1.9107500 1.9509247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.18750 382 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5685533 -3.5655410 -3.5648804 -3.5618982 -3.5567808 -3.5561133 -3.1242954 -3.1242358 -3.1238421 -3.1238164 -3.1233896 -3.1233818 -3.1233029 -3.1232992 -3.1225771 -3.1225636 -0.6066208 -0.5765347 0.0039532 0.0180431 0.0757377 0.1085290 0.1229276 0.1398832 0.2066444 0.2404402 0.2696226 0.2708200 0.2838522 0.2931893 0.3934354 0.4015405 0.4425274 0.4596385 0.7616601 0.8446772 0.8567785 0.9352379 0.9496220 1.0247581 1.1058145 1.1301899 1.2342082 1.2845490 1.3611526 1.3972827 1.4331091 1.5186464 1.5930609 1.7031536 1.7728368 1.8090499 1.8348702 1.8735143 1.8788706 1.8904111 1.9644492 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1439.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 570.596 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.535 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.25000 383 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5685538 -3.5655399 -3.5648806 -3.5618970 -3.5567786 -3.5561128 -3.1242930 -3.1242345 -3.1238404 -3.1238162 -3.1233803 -3.1233776 -3.1232980 -3.1232815 -3.1225713 -3.1225442 -0.6045048 -0.5784078 -0.0034366 0.0128155 0.0844514 0.1069285 0.1247264 0.1413155 0.2061359 0.2420284 0.2688000 0.2706173 0.2838177 0.2930874 0.3973119 0.4034273 0.4482939 0.4635158 0.7520076 0.8257354 0.8610902 0.9361959 0.9685691 1.0152110 1.1108208 1.1168033 1.2479277 1.2943365 1.3472837 1.3965387 1.4185486 1.5317667 1.5473009 1.7372356 1.7709694 1.8019868 1.8126319 1.8746105 1.8905137 1.9332867 1.9933896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.31250 384 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5685535 -3.5655407 -3.5648804 -3.5618980 -3.5567794 -3.5561129 -3.1242924 -3.1242423 -3.1238397 -3.1238208 -3.1233931 -3.1233880 -3.1232918 -3.1232873 -3.1225675 -3.1225515 -0.6020084 -0.5806630 -0.0096212 0.0080153 0.0919664 0.1057399 0.1254935 0.1428560 0.2056354 0.2438841 0.2672410 0.2707359 0.2837800 0.2930244 0.4014145 0.4064557 0.4492515 0.4713156 0.7462408 0.8054279 0.8674676 0.9351338 0.9853861 1.0036469 1.0979203 1.1246882 1.2523599 1.3174342 1.3356838 1.3846420 1.4184656 1.5105043 1.5503441 1.7054267 1.7607659 1.7809391 1.8621934 1.8835078 1.9011136 1.9690046 1.9879805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.37500 385 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5685538 -3.5655408 -3.5648799 -3.5618977 -3.5567804 -3.5561132 -3.1242822 -3.1242444 -3.1238305 -3.1238208 -3.1233989 -3.1233931 -3.1233014 -3.1232956 -3.1225834 -3.1225509 -0.5993497 -0.5831185 -0.0141872 0.0041198 0.0976434 0.1053698 0.1251865 0.1442740 0.2052233 0.2457947 0.2654404 0.2709043 0.2837538 0.2930214 0.4046880 0.4101086 0.4484782 0.4790445 0.7445040 0.7873136 0.8739534 0.9345603 0.9894241 0.9959327 1.0944052 1.1290478 1.2570962 1.3225156 1.3470538 1.3699457 1.4181499 1.5036061 1.5462186 1.6720413 1.7407471 1.7892927 1.8660604 1.9031984 1.9251413 1.9551340 1.9812306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1828.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 577.427 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.213 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.43750 386 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5685549 -3.5655409 -3.5648811 -3.5618974 -3.5567808 -3.5561150 -3.1242822 -3.1242427 -3.1238360 -3.1238314 -3.1234120 -3.1233907 -3.1233194 -3.1233127 -3.1225851 -3.1225689 -0.5969654 -0.5853673 -0.0169635 0.0015752 0.1004039 0.1064350 0.1242901 0.1452644 0.2049510 0.2473481 0.2639052 0.2710232 0.2837359 0.2930436 0.4068754 0.4128826 0.4476903 0.4843499 0.7462010 0.7732812 0.8790419 0.9349260 0.9834208 0.9927204 1.0984314 1.1301958 1.2655638 1.3118849 1.3588426 1.3647264 1.4194807 1.5184369 1.5271852 1.6342797 1.7597132 1.7950716 1.8586155 1.8710410 1.9202025 1.9616477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1828.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 577.427 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.142 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.37500 0.50000 387 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5685554 -3.5655413 -3.5648814 -3.5618968 -3.5567799 -3.5561151 -3.1242861 -3.1242479 -3.1238379 -3.1238294 -3.1234111 -3.1233925 -3.1233146 -3.1233087 -3.1225805 -3.1225698 -0.5958631 -0.5864223 -0.0178922 0.0006903 0.1009297 0.1073908 0.1237734 0.1456214 0.2048573 0.2479780 0.2632798 0.2710666 0.2837293 0.2930601 0.4076928 0.4138624 0.4473997 0.4862224 0.7482630 0.7670384 0.8810244 0.9353197 0.9807707 0.9906364 1.1012531 1.1301365 1.2714811 1.3062662 1.3555647 1.3639173 1.4323691 1.4979683 1.5474608 1.6100390 1.7889144 1.7944575 1.8295476 1.8638792 1.9239102 1.9573740 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 554.583 Mflops Seclr4(Backtransform (CPU)) : 0.010 431.062 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.00000 388 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5681519 -3.5661150 -3.5643181 -3.5623008 -3.5566713 -3.5562200 -3.1242859 -3.1242536 -3.1238522 -3.1238439 -3.1234158 -3.1234001 -3.1233154 -3.1232874 -3.1225847 -3.1225833 -0.6018636 -0.5776046 0.0147813 0.0229628 0.0671697 0.1102531 0.1202071 0.1343203 0.2161305 0.2346875 0.2662901 0.2684791 0.2790128 0.2873051 0.3871576 0.3955105 0.4270960 0.4521445 0.8121817 0.8532525 0.8680994 0.9221873 0.9277080 0.9842159 1.1470685 1.1670865 1.1839437 1.2787141 1.3762685 1.4566321 1.5174595 1.5543457 1.5724086 1.6506992 1.6823977 1.7254292 1.8163201 1.8949071 1.9433654 1.9683499 1.9751488 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1386.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 541.057 Mflops Seclr4(Backtransform (CPU)) : 0.030 143.687 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.12500 0.41667 0.06250 389 MATRIX SIZE 550 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5681522 -3.5661149 -3.5643182 -3.5623011 -3.5566712 -3.5562204 -3.1242857 -3.1242522 -3.1238532 -3.1238481 -3.1234052 -3.1233943 -3.1233181 -3.1233032 -3.1225859 -3.1225630 -0.6016092 -0.5777755 0.0129802 0.0208398 0.0698145 0.1100429 0.1209397 0.1345834 0.2160199 0.2348886 0.2662334 0.2683546 0.2790018 0.2872663 0.3877741 0.3960916 0.4290082 0.4524235 0.8042807 0.8538673 0.8681109 0.9190705 0.9316473 0.9936751 1.1290647 1.1663205 1.1968067 1.2829330 1.3807495 1.4457088 1.4940531 1.5468112 1.5950018 1.6551755 1.6963016 1.7250517 1.8189496 1.8868775 1.9300290 1.9508579 1.9923922 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.103 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.12500 390 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5681516 -3.5661146 -3.5643173 -3.5623005 -3.5566704 -3.5562200 -3.1242816 -3.1242478 -3.1238450 -3.1238257 -3.1233942 -3.1233681 -3.1233018 -3.1232974 -3.1225769 -3.1225538 -0.6008610 -0.5782853 0.0078771 0.0161181 0.0761068 0.1094663 0.1229171 0.1353066 0.2157215 0.2354812 0.2660882 0.2679391 0.2789756 0.2871898 0.3897767 0.3976662 0.4343705 0.4532904 0.7885621 0.8481385 0.8656578 0.9198078 0.9436385 1.0111197 1.1088758 1.1477264 1.2244004 1.2912545 1.3882910 1.4221096 1.4769462 1.5121555 1.6241015 1.6661648 1.7004447 1.7646941 1.8193941 1.8508332 1.9247433 1.9352377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.18750 391 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5681521 -3.5661133 -3.5643179 -3.5623003 -3.5566703 -3.5562202 -3.1242865 -3.1242432 -3.1238437 -3.1238147 -3.1234036 -3.1233802 -3.1232963 -3.1232881 -3.1225732 -3.1225559 -0.5996637 -0.5791268 0.0008629 0.0106320 0.0835941 0.1086812 0.1255116 0.1363402 0.2152867 0.2364278 0.2658861 0.2671695 0.2789430 0.2871046 0.3932041 0.3999492 0.4419125 0.4549744 0.7728074 0.8305485 0.8674857 0.9215875 0.9645762 1.0203367 1.1010620 1.1264183 1.2486399 1.2982736 1.3814993 1.4143561 1.4629495 1.4959140 1.5914585 1.6904902 1.7330717 1.7888266 1.7983055 1.8549427 1.9127979 1.9344715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.25000 392 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5681522 -3.5661137 -3.5643166 -3.5622996 -3.5566703 -3.5562190 -3.1242874 -3.1242416 -3.1238444 -3.1238136 -3.1233902 -3.1233767 -3.1233009 -3.1232831 -3.1225711 -3.1225479 -0.5980925 -0.5802776 -0.0063086 0.0050386 0.0908454 0.1078891 0.1279089 0.1376353 0.2147967 0.2376538 0.2654491 0.2662784 0.2789139 0.2870695 0.3975736 0.4028419 0.4488958 0.4588198 0.7598150 0.8099626 0.8717676 0.9223566 0.9859393 1.0151486 1.0988668 1.1191741 1.2628025 1.3030982 1.3740191 1.4150143 1.4448487 1.5075441 1.5490561 1.6965687 1.7255739 1.7726342 1.8250938 1.8846998 1.9199291 1.9450244 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1431.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 583.200 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.765 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.31250 393 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5681518 -3.5661140 -3.5643165 -3.5622996 -3.5566704 -3.5562191 -3.1242846 -3.1242416 -3.1238460 -3.1238143 -3.1233987 -3.1233783 -3.1232921 -3.1232856 -3.1225689 -3.1225515 -0.5962582 -0.5816912 -0.0125443 -0.0001163 0.0971030 0.1072981 0.1293996 0.1391870 0.2143431 0.2390402 0.2642379 0.2659183 0.2788859 0.2870875 0.4018178 0.4063286 0.4524322 0.4661864 0.7505755 0.7907954 0.8767848 0.9225378 0.9971972 1.0049051 1.0940418 1.1294646 1.2673012 1.3105968 1.3728656 1.4189583 1.4292460 1.5137245 1.5247996 1.6855965 1.7049596 1.7461865 1.8539381 1.8995645 1.9427451 1.9668320 1.9935309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.37500 394 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5681533 -3.5661147 -3.5643168 -3.5623003 -3.5566713 -3.5562200 -3.1242948 -3.1242494 -3.1238494 -3.1238204 -3.1234018 -3.1233935 -3.1233069 -3.1233003 -3.1225869 -3.1225592 -0.5943282 -0.5832653 -0.0172720 -0.0042705 0.1016822 0.1072570 0.1298323 0.1407606 0.2139755 0.2403899 0.2627931 0.2658020 0.2788584 0.2871406 0.4050809 0.4098880 0.4540813 0.4739574 0.7453050 0.7748631 0.8814811 0.9226927 0.9915672 0.9992366 1.1003788 1.1366898 1.2713080 1.3238761 1.3748374 1.4048562 1.4218190 1.5090541 1.5234463 1.6639411 1.7081528 1.7268545 1.8326059 1.8896128 1.9692182 1.9810820 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 551 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 551 128 allocate hpanel 0.5 MB dimensions 551 128 allocate spanelus 0.5 MB dimensions 551 128 allocate slen 0.5 MB dimensions 551 128 allocate x2 0.5 MB dimensions 551 128 allocate legendre 7.0 MB dimensions 551 13 128 allocate al,bl (row) 0.2 MB dimensions 551 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 551 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 551 2 allocate phsc 0.0 MB dimensions 551 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1858.713 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1672.842 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 586.962 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.726 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.43750 395 MATRIX SIZE 551 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5681546 -3.5661153 -3.5643178 -3.5623010 -3.5566718 -3.5562215 -3.1243042 -3.1242635 -3.1238538 -3.1238336 -3.1234182 -3.1234095 -3.1233195 -3.1233046 -3.1225922 -3.1225791 -0.5926166 -0.5847392 -0.0201976 -0.0069633 0.1037613 0.1082247 0.1296615 0.1419142 0.2137365 0.2414196 0.2616561 0.2657462 0.2788361 0.2871971 0.4071844 0.4124308 0.4550145 0.4794966 0.7435720 0.7635552 0.8848357 0.9231230 0.9846086 0.9930783 1.1107975 1.1377748 1.2805790 1.3403159 1.3683297 1.3867504 1.4185088 1.5014574 1.5332276 1.6407967 1.7134563 1.7357439 1.8171677 1.8382060 1.9796508 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 542.571 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.636 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.41667 0.50000 396 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5681546 -3.5661138 -3.5643174 -3.5623003 -3.5566707 -3.5562212 -3.1242877 -3.1242544 -3.1238401 -3.1238289 -3.1234054 -3.1233996 -3.1233070 -3.1232948 -3.1225843 -3.1225764 -0.5918297 -0.5854416 -0.0211851 -0.0078946 0.1041416 0.1089469 0.1295062 0.1423364 0.2136618 0.2418229 0.2612243 0.2657369 0.2788426 0.2872219 0.4079413 0.4133209 0.4553497 0.4814917 0.7436430 0.7590889 0.8860569 0.9234078 0.9820484 0.9901939 1.1159430 1.1366715 1.2878827 1.3468928 1.3641319 1.3744373 1.4250646 1.4861243 1.5512047 1.6228542 1.7179054 1.7542376 1.8041051 1.8140970 1.9850518 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 568.803 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.969 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.00000 397 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5677004 -3.5666723 -3.5637698 -3.5627517 -3.5565586 -3.5563319 -3.1242765 -3.1242595 -3.1238520 -3.1238334 -3.1234038 -3.1233916 -3.1233130 -3.1232980 -3.1225853 -3.1225832 -0.5945918 -0.5822880 0.0123547 0.0162189 0.0812443 0.1037140 0.1236412 0.1308669 0.2235444 0.2319958 0.2644707 0.2656968 0.2764954 0.2812670 0.3868857 0.3912182 0.4321352 0.4450447 0.8298498 0.8552164 0.8771516 0.9055009 0.9299417 0.9616532 1.1678824 1.1695271 1.1916282 1.2444760 1.4319281 1.4932644 1.5460090 1.5461243 1.5820591 1.5917810 1.6493913 1.6797078 1.8325278 1.8833097 1.9717296 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 559.546 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.446 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.06250 398 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5676996 -3.5666722 -3.5637694 -3.5627519 -3.5565584 -3.5563304 -3.1242775 -3.1242591 -3.1238486 -3.1238428 -3.1233930 -3.1233866 -3.1233058 -3.1233021 -3.1225675 -3.1225616 -0.5944311 -0.5823424 0.0106779 0.0145032 0.0829375 0.1041471 0.1241095 0.1311518 0.2234626 0.2321127 0.2643387 0.2655779 0.2765038 0.2812761 0.3877230 0.3921024 0.4334899 0.4456699 0.8212091 0.8504083 0.8769104 0.9049048 0.9375658 0.9722873 1.1422772 1.1634311 1.2111466 1.2571837 1.4331460 1.4740999 1.5204540 1.5405212 1.5814809 1.6257504 1.6606754 1.6918175 1.8206796 1.8654599 1.9723787 1.9880258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1818.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 589.792 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.631 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.12500 399 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5676995 -3.5666723 -3.5637683 -3.5627518 -3.5565587 -3.5563311 -3.1242755 -3.1242586 -3.1238473 -3.1238329 -3.1233996 -3.1233914 -3.1233060 -3.1232971 -3.1225794 -3.1225705 -0.5939613 -0.5825096 0.0060211 0.0101728 0.0872231 0.1051679 0.1255001 0.1319414 0.2232385 0.2324561 0.2639841 0.2651787 0.2765223 0.2812966 0.3901923 0.3944691 0.4374331 0.4475136 0.8036740 0.8350393 0.8774924 0.9056351 0.9575578 0.9937281 1.1163802 1.1388849 1.2404827 1.2789946 1.4312715 1.4452458 1.4891478 1.5287062 1.5789967 1.6448854 1.6900172 1.7435095 1.7953845 1.8246722 1.9687799 1.9853884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.18750 400 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5676990 -3.5666717 -3.5637683 -3.5627509 -3.5565573 -3.5563307 -3.1242727 -3.1242552 -3.1238482 -3.1238377 -3.1233960 -3.1233827 -3.1232945 -3.1232920 -3.1225718 -3.1225639 -0.5932181 -0.5827991 -0.0004165 0.0045535 0.0925961 0.1062485 0.1276654 0.1330965 0.2229334 0.2329938 0.2635222 0.2644852 0.2765454 0.2813561 0.3940235 0.3977794 0.4434727 0.4505685 0.7854488 0.8148347 0.8799140 0.9072440 0.9817830 1.0114436 1.0998574 1.1162502 1.2636802 1.2946499 1.4150773 1.4344001 1.4792830 1.5141405 1.5675689 1.6298519 1.7367371 1.7623693 1.7854124 1.8265817 1.9476938 1.9893554 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.25000 401 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5676986 -3.5666718 -3.5637683 -3.5627518 -3.5565585 -3.5563294 -3.1242726 -3.1242578 -3.1238503 -3.1238361 -3.1233949 -3.1233903 -3.1232991 -3.1232926 -3.1225662 -3.1225501 -0.5922595 -0.5832211 -0.0071927 -0.0013878 0.0978557 0.1070834 0.1300923 0.1345184 0.2226119 0.2336753 0.2629794 0.2635887 0.2765622 0.2814406 0.3985324 0.4015389 0.4502191 0.4552067 0.7695812 0.7949308 0.8833943 0.9088849 1.0005944 1.0140563 1.0945894 1.1099243 1.2744333 1.2986846 1.4141045 1.4282767 1.4871006 1.4994411 1.5410949 1.6241227 1.7102231 1.7325423 1.8456349 1.8953608 1.9113959 1.9730955 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.31250 402 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5676998 -3.5666713 -3.5637683 -3.5627513 -3.5565581 -3.5563302 -3.1242797 -3.1242535 -3.1238503 -3.1238279 -3.1234058 -3.1233942 -3.1232973 -3.1232892 -3.1225706 -3.1225539 -0.5911662 -0.5837773 -0.0132575 -0.0068680 0.1022891 0.1076909 0.1320673 0.1362073 0.2223291 0.2344235 0.2622160 0.2628423 0.2765810 0.2815383 0.4027906 0.4054202 0.4554998 0.4620455 0.7572701 0.7776056 0.8870586 0.9101544 1.0035019 1.0064842 1.0983895 1.1222350 1.2760462 1.2982766 1.4241434 1.4342744 1.4682784 1.5069882 1.5144342 1.6264965 1.6756338 1.7101156 1.8636224 1.9097361 1.9338027 1.9782178 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 586.563 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.37500 403 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5677003 -3.5666715 -3.5637681 -3.5627520 -3.5565587 -3.5563314 -3.1242875 -3.1242573 -3.1238497 -3.1238273 -3.1234055 -3.1233968 -3.1233078 -3.1233013 -3.1225882 -3.1225746 -0.5900471 -0.5844400 -0.0179592 -0.0112489 0.1053758 0.1083269 0.1332331 0.1379355 0.2221151 0.2351279 0.2612770 0.2624339 0.2765833 0.2816313 0.4061050 0.4088915 0.4593402 0.4690830 0.7489508 0.7640517 0.8900679 0.9109038 0.9940053 0.9991198 1.1110955 1.1336055 1.2796434 1.3051373 1.4263437 1.4336458 1.4442175 1.5022606 1.5192971 1.6291713 1.6601715 1.6965620 1.8236115 1.8617916 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1818.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 574.271 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.966 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.43750 404 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5677012 -3.5666725 -3.5637688 -3.5627522 -3.5565590 -3.5563319 -3.1242953 -3.1242752 -3.1238386 -3.1238271 -3.1234108 -3.1234006 -3.1233064 -3.1232999 -3.1225852 -3.1225804 -0.5890832 -0.5850992 -0.0209132 -0.0140660 0.1067297 0.1092613 0.1337832 0.1391916 0.2219881 0.2356411 0.2605747 0.2622011 0.2765776 0.2816994 0.4082314 0.4112415 0.4618949 0.4741357 0.7445297 0.7551427 0.8918748 0.9112256 0.9870387 0.9918720 1.1223334 1.1377517 1.2909907 1.3209709 1.3993568 1.4109399 1.4535434 1.4988972 1.5334733 1.6216894 1.6629568 1.7029126 1.7928113 1.8126868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2772.917 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1848.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 568.803 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.125 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.45833 0.50000 405 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5677022 -3.5666732 -3.5637689 -3.5627527 -3.5565592 -3.5563322 -3.1242990 -3.1242849 -3.1238446 -3.1238345 -3.1234254 -3.1234093 -3.1233090 -3.1233034 -3.1225866 -3.1225841 -0.5886489 -0.5854262 -0.0219187 -0.0150367 0.1070073 0.1097544 0.1339383 0.1396456 0.2219408 0.2358284 0.2603118 0.2621216 0.2765747 0.2817201 0.4089728 0.4120519 0.4628101 0.4759569 0.7432929 0.7519090 0.8924434 0.9112980 0.9846784 0.9890077 1.1269574 1.1377030 1.3003099 1.3307144 1.3897365 1.3915160 1.4622078 1.4908425 1.5460220 1.6131575 1.6666333 1.7161343 1.7831179 1.7843140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1645.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 645.359 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.50000 0.00000 406 MATRIX SIZE 548 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5672036 -3.5672036 -3.5632441 -3.5632441 -3.5564452 -3.5564452 -3.1242656 -3.1242656 -3.1238320 -3.1238320 -3.1233824 -3.1233824 -3.1233149 -3.1233149 -3.1225855 -3.1225855 -0.5879966 -0.5879966 0.0127243 0.0127243 0.0937721 0.0937721 0.1272529 0.1272529 0.2287920 0.2287920 0.2642534 0.2642534 0.2772185 0.2772185 0.3883185 0.3883185 0.4382462 0.4382462 0.8453655 0.8453655 0.8903025 0.8903025 0.9425235 0.9425235 1.1723240 1.1723240 1.2133152 1.2133152 1.4958300 1.4958300 1.5271128 1.5271128 1.5965566 1.5965566 1.6370566 1.6370566 1.8577197 1.8577197 1.9958141 1.9958141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 700.092 Mflops Seclr4(Backtransform (CPU)) : 0.040 104.341 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.50000 0.06250 407 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5672038 -3.5672038 -3.5632437 -3.5632437 -3.5564443 -3.5564443 -3.1242659 -3.1242659 -3.1238315 -3.1238315 -3.1233799 -3.1233799 -3.1233049 -3.1233049 -3.1225630 -3.1225630 -0.5879394 -0.5879394 0.0110938 0.0110938 0.0947978 0.0947978 0.1275955 0.1275955 0.2287934 0.2287934 0.2641068 0.2641068 0.2772532 0.2772532 0.3892471 0.3892471 0.4392146 0.4392146 0.8373131 0.8373131 0.8902596 0.8902596 0.9527549 0.9527549 1.1541070 1.1541070 1.2319411 1.2319411 1.4882400 1.4882400 1.5122434 1.5122434 1.5994472 1.5994472 1.6612266 1.6612266 1.8399365 1.8399365 1.9986888 1.9986888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 638.319 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.12500 0.50000 0.12500 408 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5672032 -3.5672032 -3.5632440 -3.5632440 -3.5564436 -3.5564436 -3.1242693 -3.1242693 -3.1238495 -3.1238495 -3.1234030 -3.1234030 -3.1232953 -3.1232953 -3.1225676 -3.1225676 -0.5877768 -0.5877768 0.0067194 0.0067194 0.0974117 0.0974117 0.1285998 0.1285998 0.2288044 0.2288044 0.2636957 0.2636957 0.2773263 0.2773263 0.3918509 0.3918509 0.4420564 0.4420564 0.8194199 0.8194199 0.8911962 0.8911962 0.9751917 0.9751917 1.1270284 1.1270284 1.2595610 1.2595610 1.4590204 1.4590204 1.5082846 1.5082846 1.5912270 1.5912270 1.7164654 1.7164654 1.8025845 1.8025845 1.9988647 1.9988647 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 678.214 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.50000 0.18750 409 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5672032 -3.5672032 -3.5632439 -3.5632439 -3.5564442 -3.5564442 -3.1242682 -3.1242682 -3.1238505 -3.1238505 -3.1234011 -3.1234011 -3.1232983 -3.1232983 -3.1225704 -3.1225704 -0.5875332 -0.5875332 0.0007638 0.0007638 0.1006436 0.1006436 0.1301617 0.1301617 0.2288466 0.2288466 0.2630743 0.2630743 0.2774252 0.2774252 0.3956454 0.3956454 0.4465804 0.4465804 0.7995578 0.7995578 0.8932593 0.8932593 0.9980851 0.9980851 1.1057080 1.1057080 1.2800679 1.2800679 1.4364892 1.4364892 1.5097736 1.5097736 1.5754354 1.5754354 1.7434483 1.7434483 1.8011909 1.8011909 1.9816555 1.9816555 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 678.214 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.121 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.50000 0.25000 410 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5672029 -3.5672029 -3.5632441 -3.5632441 -3.5564445 -3.5564445 -3.1242669 -3.1242669 -3.1238516 -3.1238516 -3.1234062 -3.1234062 -3.1232968 -3.1232968 -3.1225749 -3.1225749 -0.5872448 -0.5872448 -0.0055809 -0.0055809 0.1036711 0.1036711 0.1320749 0.1320749 0.2289327 0.2289327 0.2623507 0.2623507 0.2775218 0.2775218 0.3999565 0.3999565 0.4523536 0.4523536 0.7813406 0.7813406 0.8958352 0.8958352 1.0099594 1.0099594 1.0992392 1.0992392 1.2869967 1.2869967 1.4346377 1.4346377 1.5053992 1.5053992 1.5606070 1.5606070 1.7099800 1.7099800 1.8697317 1.8697317 1.9427857 1.9427857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 656.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.50000 0.31250 411 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5672025 -3.5672025 -3.5632431 -3.5632431 -3.5564433 -3.5564433 -3.1242605 -3.1242605 -3.1238363 -3.1238363 -3.1233911 -3.1233911 -3.1232862 -3.1232862 -3.1225525 -3.1225525 -0.5869553 -0.5869553 -0.0113732 -0.0113732 0.1060805 0.1060805 0.1340245 0.1340245 0.2290611 0.2290611 0.2616381 0.2616381 0.2776191 0.2776191 0.4041052 0.4041052 0.4586087 0.4586087 0.7663326 0.7663326 0.8982431 0.8982431 1.0062051 1.0062051 1.1096061 1.1096061 1.2861244 1.2861244 1.4484959 1.4484959 1.4858137 1.4858137 1.5573000 1.5573000 1.6820024 1.6820024 1.8865051 1.8865051 1.9542195 1.9542195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1512.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 672.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.375 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.50000 0.37500 412 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5672052 -3.5672052 -3.5632442 -3.5632442 -3.5564449 -3.5564449 -3.1242911 -3.1242911 -3.1238391 -3.1238391 -3.1234101 -3.1234101 -3.1233062 -3.1233062 -3.1225814 -3.1225814 -0.5867105 -0.5867105 -0.0159457 -0.0159457 0.1077570 0.1077570 0.1356575 0.1356575 0.2291873 0.2291873 0.2610145 0.2610145 0.2776766 0.2776766 0.4074915 0.4074915 0.4642791 0.4642791 0.7552954 0.7552954 0.8998957 0.8998957 0.9968553 0.9968553 1.1235532 1.1235532 1.2902696 1.2902696 1.4426155 1.4426155 1.4800202 1.4800202 1.5591277 1.5591277 1.6694801 1.6694801 1.8377749 1.8377749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 678.214 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.152 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.50000 0.43750 413 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5672043 -3.5672043 -3.5632440 -3.5632440 -3.5564451 -3.5564451 -3.1242882 -3.1242882 -3.1238283 -3.1238283 -3.1233997 -3.1233997 -3.1233036 -3.1233036 -3.1225839 -3.1225839 -0.5865458 -0.5865458 -0.0188542 -0.0188542 0.1087382 0.1087382 0.1367431 0.1367431 0.2292996 0.2292996 0.2606066 0.2606066 0.2777162 0.2777162 0.4097034 0.4097034 0.4682702 0.4682702 0.7485960 0.7485960 0.9006337 0.9006337 0.9897022 0.9897022 1.1318819 1.1318819 1.3040200 1.3040200 1.4109144 1.4109144 1.4973719 1.4973719 1.5559369 1.5559369 1.6748216 1.6748216 1.7951585 1.7951585 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 678.214 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.12500 0.50000 0.50000 414 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5672043 -3.5672043 -3.5632441 -3.5632441 -3.5564452 -3.5564452 -3.1242887 -3.1242887 -3.1238289 -3.1238289 -3.1234003 -3.1234003 -3.1233044 -3.1233044 -3.1225849 -3.1225849 -0.5864879 -0.5864879 -0.0198510 -0.0198510 0.1090585 0.1090585 0.1371203 0.1371203 0.2293406 0.2293406 0.2604613 0.2604613 0.2777282 0.2777282 0.4104701 0.4104701 0.4697078 0.4697078 0.7463556 0.7463556 0.9007899 0.9007899 0.9871814 0.9871814 1.1342362 1.1342362 1.3145296 1.3145296 1.3938986 1.3938986 1.5061025 1.5061025 1.5520411 1.5520411 1.6828570 1.6828570 1.7754041 1.7754041 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1297.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 576.744 Mflops Seclr4(Backtransform (CPU)) : 0.030 132.662 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.00000 415 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5696848 -3.5670750 -3.5633014 -3.5607375 -3.5571611 -3.5557500 -3.1242715 -3.1241801 -3.1238003 -3.1237325 -3.1233579 -3.1233449 -3.1232950 -3.1232911 -3.1225774 -3.1225497 -0.6399348 -0.5683320 -0.0040472 0.0549728 0.0975786 0.0986921 0.1083182 0.1494324 0.1731497 0.2738917 0.2801266 0.2833455 0.3105250 0.3112745 0.3918316 0.4404186 0.4529242 0.4720278 0.7150410 0.8032922 0.8396822 0.9230807 0.9573923 1.0081990 1.0761642 1.1616873 1.1795456 1.3362870 1.4256515 1.4688391 1.4758582 1.5186047 1.5616560 1.5716619 1.5750970 1.5883108 1.7438005 1.9559212 1.9692364 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.06250 416 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696851 -3.5670749 -3.5633016 -3.5607396 -3.5571603 -3.5557470 -3.1242971 -3.1241989 -3.1238173 -3.1237812 -3.1233567 -3.1233296 -3.1232942 -3.1232803 -3.1225664 -3.1225209 -0.6393695 -0.5690466 -0.0038022 0.0538660 0.0968195 0.0987221 0.1093519 0.1500773 0.1731210 0.2741409 0.2802376 0.2842658 0.3105274 0.3112657 0.3920131 0.4323891 0.4615588 0.4700863 0.7160825 0.8049449 0.8426985 0.9236565 0.9533344 1.0084519 1.0706352 1.1544066 1.1935766 1.3259542 1.4107980 1.4654375 1.4763338 1.5094897 1.5726725 1.5812634 1.5879747 1.6036581 1.7425269 1.9315462 1.9463629 1.9866817 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.456 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.12500 417 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696850 -3.5670758 -3.5633023 -3.5607393 -3.5571612 -3.5557478 -3.1242977 -3.1242016 -3.1238146 -3.1237907 -3.1233672 -3.1233560 -3.1232931 -3.1232899 -3.1225669 -3.1225499 -0.6376954 -0.5711464 -0.0030444 0.0507887 0.0951455 0.0987228 0.1118043 0.1518218 0.1730676 0.2748587 0.2804909 0.2868524 0.3105489 0.3112620 0.3925678 0.4218171 0.4646018 0.4737608 0.7194058 0.8098083 0.8511668 0.9253214 0.9422340 1.0094742 1.0559314 1.1475476 1.2144252 1.3065590 1.3768071 1.4587110 1.4715354 1.4980121 1.5912848 1.6053048 1.6228309 1.6397309 1.7369617 1.8882855 1.9062919 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.917 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.18750 418 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696845 -3.5670758 -3.5633030 -3.5607400 -3.5571619 -3.5557468 -3.1243165 -3.1242023 -3.1238282 -3.1237931 -3.1233624 -3.1233536 -3.1233222 -3.1232896 -3.1225598 -3.1225390 -0.6349781 -0.5744993 -0.0017078 0.0462993 0.0933166 0.0985323 0.1148237 0.1542113 0.1729528 0.2760294 0.2809058 0.2906482 0.3105791 0.3112528 0.3935430 0.4133528 0.4565010 0.4844643 0.7255191 0.8176090 0.8634681 0.9262066 0.9278552 1.0121239 1.0369693 1.1384254 1.2284748 1.2964890 1.3361220 1.4533040 1.4648104 1.4962184 1.5962437 1.6386832 1.6735872 1.6810020 1.7259015 1.8396538 1.8943900 1.9843328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.25000 419 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696843 -3.5670758 -3.5633030 -3.5607400 -3.5571617 -3.5557472 -3.1243154 -3.1242030 -3.1238277 -3.1237939 -3.1233591 -3.1233542 -3.1233246 -3.1232878 -3.1225608 -3.1225446 -0.6313387 -0.5788863 0.0002771 0.0409649 0.0916616 0.0981001 0.1179120 0.1567493 0.1727523 0.2775303 0.2814037 0.2948916 0.3106348 0.3112409 0.3950000 0.4079367 0.4469531 0.4922591 0.7349778 0.8278549 0.8773162 0.9070264 0.9306727 1.0175695 1.0179221 1.1238356 1.2253593 1.2940556 1.3071205 1.4514003 1.4708186 1.4981966 1.5920930 1.6784905 1.6789313 1.7077413 1.7563962 1.8164704 1.8794638 1.9521391 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 570.596 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.31250 420 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696816 -3.5670749 -3.5633027 -3.5607410 -3.5571619 -3.5557469 -3.1243046 -3.1241974 -3.1237997 -3.1237896 -3.1233504 -3.1233493 -3.1233068 -3.1232944 -3.1225733 -3.1225339 -0.6269801 -0.5839899 0.0029445 0.0352661 0.0903171 0.0975234 0.1207259 0.1590475 0.1724650 0.2791783 0.2819356 0.2986860 0.3106995 0.3112120 0.3970373 0.4058083 0.4371119 0.4966133 0.7480078 0.8396155 0.8861380 0.8903994 0.9327527 0.9989815 1.0286280 1.1088123 1.2080721 1.2530499 1.3334091 1.4533411 1.4906879 1.5019776 1.5820856 1.6483832 1.6957575 1.7240074 1.8199930 1.8325367 1.8414076 1.9630997 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1319.504 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.37500 421 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696817 -3.5670749 -3.5633026 -3.5607410 -3.5571621 -3.5557471 -3.1243037 -3.1241978 -3.1238003 -3.1237895 -3.1233504 -3.1233497 -3.1233061 -3.1232950 -3.1225771 -3.1225364 -0.6222703 -0.5893302 0.0062126 0.0296149 0.0893312 0.0969370 0.1229785 0.1608587 0.1721269 0.2806921 0.2824144 0.3013657 0.3107937 0.3111654 0.3997055 0.4063343 0.4280015 0.4979479 0.7641355 0.8492455 0.8671273 0.9011353 0.9331667 0.9815801 1.0446126 1.0991716 1.1864367 1.2152660 1.3661514 1.4580666 1.5026679 1.5178420 1.5693252 1.6229947 1.6698999 1.7716879 1.7760710 1.8819661 1.8923927 1.9884761 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1431.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.43750 422 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696816 -3.5670767 -3.5633024 -3.5607399 -3.5571602 -3.5557472 -3.1243032 -3.1242028 -3.1238007 -3.1237926 -3.1233677 -3.1233176 -3.1232984 -3.1232697 -3.1225671 -3.1225347 -0.6180151 -0.5940058 0.0096879 0.0246304 0.0887260 0.0965123 0.1244396 0.1620289 0.1718391 0.2817912 0.2827444 0.3028116 0.3109028 0.3111069 0.4027995 0.4079385 0.4206727 0.4976380 0.7814887 0.8388838 0.8674610 0.9086323 0.9320785 0.9675158 1.0624014 1.0962011 1.1682734 1.1847660 1.3981342 1.4631655 1.5053485 1.5174051 1.5707649 1.6188589 1.6493228 1.7236419 1.8189167 1.9329737 1.9488153 1.9723232 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.912 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.16667 0.50000 423 MATRIX SIZE 544 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5696821 -3.5670768 -3.5633032 -3.5607409 -3.5571603 -3.5557474 -3.1243086 -3.1242139 -3.1238028 -3.1238019 -3.1233701 -3.1233320 -3.1233008 -3.1232832 -3.1225705 -3.1225370 -0.6160606 -0.5961082 0.0116382 0.0221617 0.0885248 0.0963540 0.1249446 0.1624381 0.1717202 0.2821847 0.2828652 0.3032408 0.3109785 0.3110206 0.4046591 0.4087615 0.4173363 0.4972782 0.7918789 0.8280804 0.8713257 0.9115399 0.9312096 0.9617106 1.0715185 1.0962747 1.1608612 1.1715126 1.4143921 1.4654166 1.5046167 1.5078389 1.5750081 1.6308070 1.6416311 1.6944986 1.8461702 1.9385466 1.9583269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 586.563 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.636 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.00000 424 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697064 -3.5665312 -3.5638544 -3.5607318 -3.5571002 -3.5558075 -3.1243120 -3.1242014 -3.1238185 -3.1238000 -3.1233673 -3.1233536 -3.1232989 -3.1232962 -3.1226038 -3.1225571 -0.6344268 -0.5680684 0.0050474 0.0468383 0.0839926 0.1038167 0.1111195 0.1476031 0.1782524 0.2626463 0.2777461 0.2812008 0.3065989 0.3068593 0.3928878 0.4350670 0.4419285 0.4638006 0.7310110 0.8176060 0.8352166 0.9448545 0.9760288 1.0216312 1.0533786 1.1383649 1.1598329 1.3376028 1.4283517 1.4728366 1.4966479 1.5138361 1.5718276 1.5831229 1.6098031 1.6107816 1.7317905 1.9575479 1.9908117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.06250 425 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697058 -3.5665316 -3.5638542 -3.5607319 -3.5570998 -3.5558050 -3.1243250 -3.1241952 -3.1238165 -3.1238077 -3.1233717 -3.1233634 -3.1232986 -3.1232922 -3.1225834 -3.1225336 -0.6338921 -0.5687172 0.0049570 0.0459406 0.0842827 0.1037520 0.1111896 0.1482172 0.1782183 0.2630868 0.2777485 0.2819677 0.3065986 0.3068668 0.3930414 0.4266429 0.4505025 0.4628537 0.7318315 0.8191990 0.8385396 0.9438764 0.9715725 1.0217418 1.0475910 1.1384827 1.1694545 1.3297890 1.4095491 1.4656708 1.4975631 1.5175715 1.5722699 1.5897746 1.6230669 1.6312540 1.7302492 1.9329476 1.9627628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.205 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.12500 426 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697057 -3.5665317 -3.5638544 -3.5607315 -3.5570999 -3.5558054 -3.1243236 -3.1241960 -3.1238145 -3.1238060 -3.1233748 -3.1233664 -3.1232944 -3.1232880 -3.1225784 -3.1225465 -0.6323089 -0.5706257 0.0047407 0.0434672 0.0850839 0.1034965 0.1114178 0.1498763 0.1780977 0.2643499 0.2778277 0.2839956 0.3066059 0.3069046 0.3934964 0.4172777 0.4537779 0.4667502 0.7344581 0.8236890 0.8479921 0.9386897 0.9629952 1.0197939 1.0363442 1.1389741 1.1892708 1.3135502 1.3742101 1.4544153 1.4779416 1.5238457 1.5871854 1.6206219 1.6538840 1.6656863 1.7268218 1.8886840 1.9241900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.584 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.18750 427 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697047 -3.5665305 -3.5638547 -3.5607316 -3.5571001 -3.5558034 -3.1243225 -3.1241958 -3.1238078 -3.1237985 -3.1233692 -3.1233550 -3.1232913 -3.1232775 -3.1225609 -3.1225171 -0.6297409 -0.5736799 0.0045455 0.0399413 0.0862102 0.1030010 0.1117954 0.1521296 0.1778756 0.2663201 0.2781053 0.2867567 0.3066075 0.3069783 0.3943001 0.4104095 0.4473875 0.4769492 0.7392644 0.8305000 0.8616877 0.9255787 0.9587096 1.0088684 1.0328403 1.1347190 1.2059231 1.3034929 1.3360571 1.4461386 1.4591846 1.5257769 1.5976836 1.6662114 1.6911236 1.6974833 1.7292182 1.8457592 1.8953314 1.9584837 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.25000 428 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697038 -3.5665308 -3.5638549 -3.5607314 -3.5571010 -3.5558044 -3.1243151 -3.1241965 -3.1238114 -3.1237834 -3.1233622 -3.1233562 -3.1233075 -3.1232920 -3.1225622 -3.1225465 -0.6263051 -0.5776895 0.0045444 0.0359071 0.0874311 0.1023549 0.1122371 0.1544800 0.1775505 0.2687899 0.2784871 0.2895774 0.3066111 0.3070788 0.3955100 0.4066904 0.4388123 0.4858710 0.7466086 0.8385792 0.8751157 0.9105829 0.9582199 0.9936898 1.0365662 1.1238711 1.2047014 1.2972920 1.3135245 1.4423308 1.4568763 1.5250584 1.5976973 1.6857963 1.7118211 1.7190932 1.7772072 1.8210381 1.8541417 1.9445548 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1334.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 592.974 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.31250 429 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697039 -3.5665318 -3.5638541 -3.5607315 -3.5571008 -3.5558050 -3.1242910 -3.1241997 -3.1238224 -3.1237765 -3.1233745 -3.1233588 -3.1233221 -3.1232980 -3.1225754 -3.1225341 -0.6221945 -0.5823735 0.0048634 0.0318662 0.0885206 0.1017278 0.1126617 0.1565576 0.1771503 0.2714955 0.2788642 0.2918066 0.3066164 0.3071925 0.3972014 0.4061290 0.4298570 0.4921021 0.7567100 0.8443079 0.8774329 0.9089562 0.9587113 0.9792445 1.0447899 1.1112718 1.1858687 1.2581540 1.3422888 1.4438340 1.4716694 1.5228283 1.5896051 1.6564425 1.7124446 1.7597427 1.7964135 1.8378632 1.8454151 1.9655947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.37500 430 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697033 -3.5665318 -3.5638536 -3.5607327 -3.5571006 -3.5558048 -3.1242917 -3.1242005 -3.1238218 -3.1237897 -3.1233631 -3.1233557 -3.1233195 -3.1232971 -3.1225811 -3.1225343 -0.6177551 -0.5872988 0.0054837 0.0282902 0.0893233 0.1012715 0.1130061 0.1581455 0.1767474 0.2741320 0.2790619 0.2930883 0.3066156 0.3072861 0.3995261 0.4077945 0.4215954 0.4955076 0.7695619 0.8381975 0.8776344 0.9192515 0.9590396 0.9661830 1.0573908 1.1027714 1.1624217 1.2199938 1.3788997 1.4485560 1.4955827 1.5215257 1.5748836 1.6288419 1.6903192 1.7385947 1.8109588 1.8847643 1.9095428 1.9963359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.43750 431 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697028 -3.5665327 -3.5638541 -3.5607321 -3.5570997 -3.5558055 -3.1242875 -3.1242026 -3.1237994 -3.1237946 -3.1233776 -3.1233455 -3.1232991 -3.1232866 -3.1225673 -3.1225417 -0.6137401 -0.5916385 0.0061704 0.0257176 0.0897781 0.1010273 0.1132306 0.1591342 0.1764520 0.2763858 0.2788531 0.2935691 0.3066171 0.3073457 0.4026687 0.4093709 0.4152262 0.4967987 0.7847912 0.8219275 0.8841685 0.9283391 0.9547185 0.9595010 1.0727011 1.0982458 1.1470805 1.1858805 1.4147689 1.4546214 1.5030718 1.5277937 1.5655785 1.6122289 1.6714359 1.6906671 1.8596121 1.9386130 1.9654498 1.9988699 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 546.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.20833 0.50000 432 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697024 -3.5665327 -3.5638544 -3.5607321 -3.5570993 -3.5558048 -3.1242841 -3.1242002 -3.1237933 -3.1237905 -3.1233765 -3.1233289 -3.1232986 -3.1232733 -3.1225665 -3.1225331 -0.6118898 -0.5936028 0.0064858 0.0247567 0.0899220 0.1009545 0.1133092 0.1594694 0.1763428 0.2779013 0.2780976 0.2936601 0.3066117 0.3073628 0.4061463 0.4073136 0.4134806 0.4970496 0.7983084 0.8074602 0.8877479 0.9322477 0.9496367 0.9593259 1.0862217 1.0897356 1.1483692 1.1661410 1.4333565 1.4577626 1.5029394 1.5169905 1.5902159 1.5933734 1.6640840 1.6687651 1.8887194 1.9693606 1.9790454 1.9977044 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.00000 433 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696499 -3.5659659 -3.5644304 -3.5607991 -3.5570277 -3.5558762 -3.1242968 -3.1242055 -3.1238111 -3.1237981 -3.1233937 -3.1233581 -3.1233006 -3.1232952 -3.1225987 -3.1225508 -0.6280512 -0.5681434 0.0152805 0.0390538 0.0690207 0.1091875 0.1136913 0.1456271 0.1845927 0.2522732 0.2744766 0.2784446 0.3016753 0.3040611 0.3931949 0.4280998 0.4290289 0.4586805 0.7457427 0.8273043 0.8349416 0.9524843 1.0065526 1.0147157 1.0528484 1.1251506 1.1510705 1.3410110 1.4144288 1.4475711 1.5103450 1.5129825 1.6008494 1.6044333 1.6439761 1.6591869 1.7316622 1.9117176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 583.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.409 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.06250 434 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696498 -3.5659658 -3.5644306 -3.5607995 -3.5570283 -3.5558735 -3.1243084 -3.1242070 -3.1238113 -3.1237984 -3.1233813 -3.1233764 -3.1233008 -3.1232959 -3.1225801 -3.1225376 -0.6275555 -0.5687134 0.0145160 0.0384184 0.0699139 0.1089033 0.1136775 0.1461889 0.1845244 0.2527300 0.2744767 0.2790200 0.3016611 0.3041043 0.3933394 0.4186535 0.4389013 0.4581549 0.7458874 0.8295499 0.8378610 0.9483402 1.0019980 1.0135064 1.0514658 1.1291870 1.1577423 1.3349441 1.3912745 1.4533028 1.4941366 1.5388678 1.5797059 1.6182395 1.6597162 1.6758670 1.7284663 1.9072229 1.9861326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 593.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.074 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.12500 435 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696486 -3.5659648 -3.5644296 -3.5607987 -3.5570272 -3.5558732 -3.1242964 -3.1241963 -3.1238094 -3.1237924 -3.1233781 -3.1233574 -3.1232890 -3.1232686 -3.1225657 -3.1225381 -0.6260881 -0.5703911 0.0124517 0.0367121 0.0723647 0.1080361 0.1136239 0.1477077 0.1843216 0.2540885 0.2745296 0.2804990 0.3016475 0.3042492 0.3937919 0.4106487 0.4448854 0.4600181 0.7468469 0.8336653 0.8477395 0.9371327 0.9918347 1.0103592 1.0486261 1.1366102 1.1740529 1.3192786 1.3593671 1.4414836 1.4821232 1.5502874 1.5898633 1.6332298 1.6957869 1.7002249 1.7296977 1.8892717 1.9390858 1.9773086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.18750 436 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696485 -3.5659655 -3.5644302 -3.5607990 -3.5570274 -3.5558732 -3.1243094 -3.1242007 -3.1238081 -3.1237938 -3.1233726 -3.1233627 -3.1232902 -3.1232819 -3.1225661 -3.1225352 -0.6237110 -0.5730859 0.0096375 0.0343475 0.0758738 0.1066862 0.1133862 0.1497642 0.1839743 0.2562450 0.2747298 0.2823357 0.3016085 0.3044539 0.3945921 0.4052686 0.4418931 0.4684917 0.7495177 0.8379694 0.8615963 0.9240023 0.9799398 1.0062073 1.0472956 1.1393710 1.1894287 1.3035914 1.3330632 1.4305438 1.4574938 1.5716657 1.5799915 1.6850002 1.7013399 1.7274024 1.7610156 1.8597606 1.8890146 1.9405831 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 579.966 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.365 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.25000 437 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696473 -3.5659650 -3.5644308 -3.5607993 -3.5570286 -3.5558723 -3.1242995 -3.1241994 -3.1238067 -3.1237915 -3.1233628 -3.1233613 -3.1232942 -3.1232851 -3.1225637 -3.1225416 -0.6205348 -0.5766376 0.0066822 0.0317473 0.0799516 0.1051505 0.1127412 0.1519015 0.1835126 0.2590371 0.2749863 0.2839914 0.3015702 0.3046694 0.3956650 0.4029418 0.4354949 0.4780049 0.7543377 0.8406928 0.8713640 0.9195819 0.9679981 1.0018403 1.0485841 1.1359769 1.1863923 1.2981032 1.3162526 1.4247789 1.4474912 1.5586241 1.5911406 1.6943796 1.7387836 1.7476650 1.8070431 1.8261809 1.8393390 1.9438672 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.31250 438 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696476 -3.5659655 -3.5644303 -3.5607992 -3.5570274 -3.5558732 -3.1242919 -3.1242006 -3.1237995 -3.1237939 -3.1233774 -3.1233616 -3.1233098 -3.1232928 -3.1225608 -3.1225333 -0.6167411 -0.5808081 0.0040664 0.0292606 0.0841482 0.1037670 0.1115265 0.1537714 0.1830059 0.2622111 0.2751056 0.2850785 0.3015357 0.3048391 0.3966998 0.4035840 0.4287057 0.4858518 0.7612583 0.8365862 0.8749542 0.9302354 0.9576929 0.9972029 1.0523284 1.1315526 1.1636636 1.2692927 1.3404678 1.4231811 1.4588993 1.5383481 1.5940022 1.6768781 1.7468770 1.7642295 1.7998727 1.8301715 1.8747426 1.9712119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.642 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.37500 439 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696479 -3.5659668 -3.5644299 -3.5607992 -3.5570276 -3.5558734 -3.1242930 -3.1242051 -3.1238079 -3.1237987 -3.1233738 -3.1233607 -3.1233148 -3.1233036 -3.1225710 -3.1225336 -0.6126488 -0.5852208 0.0020844 0.0272000 0.0879682 0.1028947 0.1097681 0.1551740 0.1825446 0.2654505 0.2748249 0.2855277 0.3015053 0.3049292 0.3977540 0.4056865 0.4231334 0.4912593 0.7700490 0.8244986 0.8808253 0.9430931 0.9526637 0.9923469 1.0585520 1.1317443 1.1361776 1.2334097 1.3787172 1.4259238 1.4819550 1.5223282 1.5792088 1.6583119 1.7102572 1.7360481 1.8426727 1.8716941 1.9378163 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.218 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.43750 440 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696480 -3.5659678 -3.5644304 -3.5607987 -3.5570277 -3.5558742 -3.1242929 -3.1242100 -3.1238053 -3.1237879 -3.1233925 -3.1233559 -3.1233072 -3.1232906 -3.1225669 -3.1225416 -0.6089453 -0.5891387 0.0008725 0.0258338 0.0907408 0.1028612 0.1077590 0.1560286 0.1822227 0.2683503 0.2739841 0.2855893 0.3014863 0.3049599 0.3989445 0.4068147 0.4201817 0.4942295 0.7803574 0.8101056 0.8875305 0.9412701 0.9615444 0.9881414 1.0679023 1.1083335 1.1446467 1.1984619 1.4164189 1.4315404 1.4910521 1.5310337 1.5516810 1.6344400 1.6822456 1.7173854 1.8921659 1.9215547 1.9881497 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.925 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.25000 0.50000 441 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696475 -3.5659678 -3.5644310 -3.5607997 -3.5570280 -3.5558736 -3.1242990 -3.1242220 -3.1237898 -3.1237849 -3.1233884 -3.1233565 -3.1233037 -3.1232847 -3.1225682 -3.1225346 -0.6072330 -0.5909265 0.0004677 0.0253554 0.0917608 0.1032642 0.1065792 0.1563172 0.1821078 0.2698970 0.2731750 0.2855678 0.3014680 0.3049598 0.3996080 0.4067172 0.4195850 0.4951425 0.7884332 0.8003925 0.8905435 0.9392798 0.9662896 0.9862532 1.0772128 1.0926946 1.1621879 1.1727362 1.4347266 1.4349044 1.4928966 1.5224092 1.5598887 1.6099288 1.6789205 1.7092940 1.9300381 1.9478193 1.9839613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1487.885 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 574.271 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.412 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.00000 442 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695171 -3.5653888 -3.5650205 -3.5609424 -3.5569455 -3.5559549 -3.1242965 -3.1242185 -3.1238189 -3.1238063 -3.1234225 -3.1233687 -3.1233017 -3.1232996 -3.1225958 -3.1225564 -0.6210220 -0.5687571 0.0226472 0.0358287 0.0539008 0.1140729 0.1161751 0.1434885 0.1919152 0.2435440 0.2702048 0.2751178 0.2959616 0.3024484 0.3915496 0.4172628 0.4219333 0.4538759 0.7594227 0.8313937 0.8413167 0.9503881 0.9836085 1.0459784 1.0633572 1.1242254 1.1577071 1.3517002 1.3955915 1.4123299 1.5107511 1.5295862 1.6227390 1.6276451 1.6691664 1.7175425 1.7600229 1.8666733 1.9892113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.06250 443 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695159 -3.5653879 -3.5650205 -3.5609424 -3.5569459 -3.5559516 -3.1242927 -3.1242197 -3.1238146 -3.1238057 -3.1233942 -3.1233659 -3.1232944 -3.1232901 -3.1225756 -3.1225428 -0.6205743 -0.5692362 0.0207860 0.0349572 0.0561146 0.1130872 0.1167919 0.1439769 0.1918156 0.2439795 0.2702925 0.2754281 0.2959595 0.3024892 0.3917560 0.4105887 0.4296693 0.4534875 0.7583628 0.8354322 0.8427496 0.9437098 0.9829480 1.0439958 1.0652444 1.1233507 1.1665581 1.3442912 1.3692962 1.4332185 1.4893442 1.5551795 1.5924087 1.6565542 1.6732989 1.7275974 1.7601612 1.8744641 1.9796050 1.9886330 1.9921796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.023 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.12500 444 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695161 -3.5653876 -3.5650199 -3.5609423 -3.5569453 -3.5559521 -3.1242909 -3.1242195 -3.1238109 -3.1238033 -3.1233799 -3.1233695 -3.1232935 -3.1232787 -3.1225656 -3.1225515 -0.6192506 -0.5706507 0.0161839 0.0330592 0.0612370 0.1111271 0.1175928 0.1453034 0.1915176 0.2452796 0.2705114 0.2762267 0.2959476 0.3025934 0.3924126 0.4039763 0.4377236 0.4539883 0.7566640 0.8398065 0.8517015 0.9304657 0.9779271 1.0411821 1.0651262 1.1280689 1.1836445 1.3168478 1.3523441 1.4308274 1.4820797 1.5462487 1.6175726 1.6474368 1.7086893 1.7405770 1.7787062 1.8806632 1.9414615 1.9487387 1.9755588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 549.441 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.18750 445 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695148 -3.5653874 -3.5650199 -3.5609423 -3.5569454 -3.5559515 -3.1242881 -3.1242077 -3.1238083 -3.1238007 -3.1233752 -3.1233683 -3.1232929 -3.1232851 -3.1225659 -3.1225386 -0.6171092 -0.5729293 0.0105685 0.0307624 0.0674265 0.1087728 0.1179585 0.1471234 0.1910446 0.2473693 0.2708294 0.2771803 0.2959290 0.3027068 0.3936963 0.3996057 0.4390704 0.4601249 0.7564891 0.8397745 0.8645653 0.9223654 0.9679555 1.0371519 1.0637496 1.1352533 1.1977851 1.2900460 1.3416841 1.4179917 1.4622443 1.5580327 1.6011535 1.6977186 1.7164338 1.7652878 1.8133708 1.8508763 1.9026568 1.9239781 1.9817713 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1423.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 549.441 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.25000 446 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695144 -3.5653871 -3.5650200 -3.5609423 -3.5569465 -3.5559507 -3.1242886 -3.1242051 -3.1238080 -3.1237972 -3.1233807 -3.1233679 -3.1232932 -3.1232836 -3.1225663 -3.1225529 -0.6142540 -0.5759484 0.0051250 0.0283205 0.0738447 0.1062769 0.1176485 0.1490455 0.1904603 0.2500977 0.2710656 0.2779686 0.2959039 0.3027731 0.3950883 0.3980305 0.4356983 0.4696744 0.7585855 0.8347805 0.8718408 0.9298341 0.9561038 1.0305446 1.0646576 1.1359534 1.1955388 1.2860675 1.3276046 1.4105589 1.4492211 1.5497947 1.6010382 1.7142847 1.7544347 1.7812596 1.8061353 1.8423243 1.8781742 1.9332832 1.9968372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.31250 447 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695159 -3.5653875 -3.5650200 -3.5609423 -3.5569448 -3.5559515 -3.1242952 -3.1242172 -3.1238110 -3.1238032 -3.1233911 -3.1233711 -3.1233019 -3.1232933 -3.1225633 -3.1225421 -0.6108522 -0.5795162 0.0005024 0.0259938 0.0801112 0.1038267 0.1166165 0.1507502 0.1898556 0.2532247 0.2709736 0.2784441 0.2958738 0.3027659 0.3947569 0.4003421 0.4315707 0.4787442 0.7624765 0.8242935 0.8766364 0.9434955 0.9510251 1.0224950 1.0670820 1.1277919 1.1810386 1.2823201 1.3296279 1.4070131 1.4587737 1.5239668 1.6013458 1.7134675 1.7407931 1.7834574 1.8203727 1.8448231 1.9160524 1.9573664 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.37500 448 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695156 -3.5653889 -3.5650200 -3.5609414 -3.5569450 -3.5559516 -3.1242871 -3.1242086 -3.1238070 -3.1238063 -3.1233835 -3.1233693 -3.1233132 -3.1232840 -3.1225706 -3.1225373 -0.6071907 -0.5833199 -0.0029532 0.0240712 0.0859400 0.1014693 0.1150833 0.1520412 0.1893356 0.2564110 0.2703120 0.2786831 0.2958570 0.3027298 0.3943412 0.4034500 0.4283793 0.4858659 0.7671410 0.8122014 0.8824730 0.9364801 0.9712881 1.0144415 1.0701225 1.1127245 1.1732830 1.2528588 1.3632711 1.4067710 1.4777949 1.5080200 1.5772517 1.6877412 1.7192152 1.7867917 1.8268713 1.9012921 1.9646894 1.9815263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.103 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.29167 0.43750 449 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695157 -3.5653893 -3.5650205 -3.5609425 -3.5569466 -3.5559526 -3.1242800 -3.1242123 -3.1238265 -3.1238153 -3.1234077 -3.1233806 -3.1233135 -3.1233055 -3.1225702 -3.1225462 -0.6038781 -0.5867286 -0.0050753 0.0228017 0.0909705 0.0990541 0.1136012 0.1528326 0.1889784 0.2591347 0.2691849 0.2788103 0.2958398 0.3026718 0.3941873 0.4054971 0.4268199 0.4903359 0.7714140 0.8024685 0.8878302 0.9318906 0.9878213 1.0076131 1.0738471 1.0974428 1.1778696 1.2212683 1.3996423 1.4098890 1.4745600 1.5303272 1.5400270 1.6423744 1.7232708 1.7721617 1.8686995 1.9494347 1.9853247 1.9903383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1479.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 542.571 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.955 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.16667 0.29167 0.50000 450 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695158 -3.5653900 -3.5650210 -3.5609429 -3.5569467 -3.5559534 -3.1242829 -3.1242169 -3.1238305 -3.1238193 -3.1234145 -3.1233835 -3.1233203 -3.1233181 -3.1225725 -3.1225569 -0.6023423 -0.5882984 -0.0057899 0.0223576 0.0939324 0.0971025 0.1129619 0.1530981 0.1888552 0.2603607 0.2684928 0.2788575 0.2958271 0.3026540 0.3941558 0.4061211 0.4264711 0.4918511 0.7734153 0.7984787 0.8900707 0.9304062 0.9952617 1.0036585 1.0767475 1.0900300 1.1910008 1.1984810 1.4124016 1.4163828 1.4764185 1.5132014 1.5542109 1.6151796 1.7271084 1.7645591 1.9109751 1.9298873 1.9886073 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.00000 451 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693077 -3.5656139 -3.5648079 -3.5611573 -3.5568548 -3.5560374 -3.1242867 -3.1242159 -3.1238165 -3.1238068 -3.1233937 -3.1233579 -3.1233022 -3.1232887 -3.1225646 -3.1225447 -0.6135867 -0.5701064 0.0190917 0.0397753 0.0454143 0.1174708 0.1187229 0.1412591 0.1998744 0.2365413 0.2657814 0.2713974 0.2901788 0.3006647 0.3874938 0.4073208 0.4187937 0.4487144 0.7724314 0.8359307 0.8481627 0.9442529 0.9618289 1.0292293 1.1104406 1.1375774 1.1705056 1.3687953 1.3800462 1.3811437 1.5158448 1.5476594 1.6190193 1.6439070 1.7043608 1.7713843 1.8091090 1.8255711 1.9139896 1.9669423 1.9873234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.06250 452 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693085 -3.5656139 -3.5648073 -3.5611573 -3.5568553 -3.5560385 -3.1242877 -3.1242131 -3.1238140 -3.1238062 -3.1234025 -3.1233721 -3.1232936 -3.1232907 -3.1225729 -3.1225431 -0.6131974 -0.5704864 0.0175319 0.0352205 0.0508729 0.1156200 0.1202590 0.1416575 0.1997390 0.2369492 0.2659207 0.2715002 0.2901767 0.3006436 0.3878111 0.4036833 0.4239470 0.4485709 0.7697767 0.8400074 0.8495729 0.9346084 0.9660657 1.0336840 1.1047677 1.1334805 1.1830147 1.3384505 1.3740921 1.4103210 1.4923655 1.5666513 1.6032245 1.6598844 1.7056483 1.7820615 1.8048705 1.8436532 1.9119759 1.9454833 1.9720494 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.12500 453 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693080 -3.5656141 -3.5648072 -3.5611576 -3.5568545 -3.5560394 -3.1242886 -3.1242208 -3.1238261 -3.1238119 -3.1233982 -3.1233760 -3.1232952 -3.1232850 -3.1225697 -3.1225460 -0.6120472 -0.5716085 0.0131607 0.0301395 0.0585723 0.1129726 0.1219181 0.1427535 0.1993452 0.2381498 0.2662906 0.2717571 0.2901602 0.3005784 0.3888723 0.3988387 0.4323951 0.4488648 0.7648593 0.8410966 0.8594202 0.9224855 0.9665417 1.0424588 1.0933197 1.1317667 1.2043832 1.3036847 1.3679154 1.4220510 1.4775335 1.5446773 1.6303694 1.6538979 1.7369128 1.7847176 1.8295974 1.8645101 1.8954736 1.9188431 1.9411149 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.023 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.18750 454 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693081 -3.5656138 -3.5648072 -3.5611578 -3.5568545 -3.5560387 -3.1242972 -3.1242272 -3.1238210 -3.1238108 -3.1233798 -3.1233766 -3.1232940 -3.1232875 -3.1225722 -3.1225440 -0.6101902 -0.5734248 0.0072017 0.0261343 0.0662253 0.1101127 0.1230035 0.1443031 0.1987577 0.2400643 0.2667763 0.2719988 0.2901457 0.3004369 0.3909229 0.3953617 0.4375014 0.4529968 0.7614909 0.8348164 0.8707225 0.9219376 0.9613048 1.0445236 1.0889645 1.1300758 1.2229262 1.2777418 1.3595345 1.4136973 1.4644750 1.5435307 1.5993256 1.7114532 1.7559023 1.7882932 1.8432704 1.8642555 1.8926327 1.9042722 1.9322031 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.538 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.25000 455 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693082 -3.5656138 -3.5648068 -3.5611580 -3.5568550 -3.5560380 -3.1242972 -3.1242215 -3.1238275 -3.1238088 -3.1233989 -3.1233816 -3.1233007 -3.1232813 -3.1225701 -3.1225396 -0.6077220 -0.5758465 0.0011123 0.0227387 0.0735280 0.1072440 0.1232569 0.1460222 0.1980682 0.2425399 0.2670998 0.2721432 0.2901278 0.3002358 0.3931609 0.3940592 0.4374127 0.4620056 0.7608186 0.8235860 0.8764159 0.9326123 0.9575303 1.0374416 1.0926477 1.1220485 1.2288699 1.2743595 1.3443603 1.4066629 1.4532808 1.5349977 1.5909066 1.7386593 1.7626932 1.8004345 1.8230595 1.8693901 1.8944048 1.9145399 1.9595345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.535 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.31250 456 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693084 -3.5656136 -3.5648069 -3.5611579 -3.5568539 -3.5560384 -3.1242893 -3.1242174 -3.1238258 -3.1238183 -3.1233929 -3.1233721 -3.1232984 -3.1232902 -3.1225634 -3.1225459 -0.6047925 -0.5787312 -0.0041836 0.0198138 0.0803309 0.1045095 0.1226396 0.1476273 0.1973889 0.2453478 0.2669235 0.2722758 0.2901168 0.3000289 0.3918992 0.3977883 0.4358261 0.4717465 0.7620540 0.8110568 0.8802814 0.9324723 0.9715189 1.0278872 1.0965891 1.1075669 1.2227397 1.2915374 1.3248208 1.4008364 1.4621870 1.5093809 1.5882746 1.7203464 1.7650447 1.7957533 1.8562640 1.8616971 1.9069031 1.9454893 1.9922245 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.103 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.37500 457 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693085 -3.5656144 -3.5648079 -3.5611580 -3.5568558 -3.5560386 -3.1242931 -3.1242251 -3.1238443 -3.1238230 -3.1234042 -3.1233880 -3.1233086 -3.1232927 -3.1225821 -3.1225511 -0.6016510 -0.5818365 -0.0081998 0.0174962 0.0864654 0.1019056 0.1214259 0.1488956 0.1968257 0.2481249 0.2660641 0.2725200 0.2900981 0.2998690 0.3911792 0.4012261 0.4344953 0.4799959 0.7633998 0.8009899 0.8840513 0.9266489 0.9919402 1.0190881 1.0928912 1.0989382 1.2179096 1.2800944 1.3414965 1.3964456 1.4650477 1.5098359 1.5594765 1.6923393 1.7714797 1.7989894 1.8429234 1.8995223 1.9420897 1.9604657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.43750 458 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5693085 -3.5656148 -3.5648076 -3.5611579 -3.5568556 -3.5560393 -3.1242915 -3.1242292 -3.1238360 -3.1238230 -3.1234085 -3.1233896 -3.1233028 -3.1232953 -3.1225788 -3.1225584 -0.5988144 -0.5846498 -0.0106868 0.0159970 0.0917178 0.0992108 0.1201979 0.1496995 0.1964577 0.2503692 0.2649350 0.2727803 0.2900865 0.2997773 0.3908181 0.4034984 0.4338791 0.4855154 0.7635839 0.7953349 0.8871966 0.9229276 1.0049421 1.0128326 1.0876588 1.0976759 1.2167858 1.2575558 1.3743896 1.3955443 1.4528304 1.5193098 1.5424568 1.6526368 1.7788675 1.8262966 1.8382928 1.9101660 1.9447365 1.9634346 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.33333 0.50000 459 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693086 -3.5656141 -3.5648081 -3.5611582 -3.5568562 -3.5560401 -3.1242753 -3.1242275 -3.1238339 -3.1238293 -3.1234142 -3.1233917 -3.1233132 -3.1233109 -3.1225786 -3.1225656 -0.5974970 -0.5859589 -0.0115276 0.0154771 0.0955935 0.0962941 0.1196713 0.1499723 0.1963314 0.2512847 0.2643753 0.2728854 0.2900858 0.2997451 0.3907061 0.4042557 0.4337523 0.4874624 0.7633353 0.7936956 0.8884978 0.9217854 1.0079585 1.0110032 1.0888625 1.0956892 1.2174146 1.2475518 1.3906600 1.3959720 1.4518584 1.4952330 1.5664072 1.6265360 1.7829650 1.8219665 1.8746689 1.8980848 1.9199728 1.9627534 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.00000 460 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5690290 -3.5662018 -3.5642338 -3.5614417 -3.5567574 -3.5561315 -3.1242983 -3.1242350 -3.1238448 -3.1238208 -3.1233985 -3.1233641 -3.1233030 -3.1232899 -3.1225749 -3.1225472 -0.6060207 -0.5723631 0.0134280 0.0275612 0.0590878 0.1181984 0.1214281 0.1390276 0.2079214 0.2313471 0.2620478 0.2675480 0.2849296 0.2975811 0.3828372 0.3990638 0.4186903 0.4432089 0.7851501 0.8408954 0.8538782 0.9390516 0.9417211 1.0094049 1.1416634 1.1687050 1.1811846 1.3354146 1.3800021 1.4100083 1.5267554 1.5644478 1.6040238 1.6576940 1.7254475 1.7612202 1.8078386 1.8650732 1.8943529 1.9257146 1.9619243 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 539.595 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.06250 461 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690284 -3.5662018 -3.5642338 -3.5614417 -3.5567579 -3.5561328 -3.1242903 -3.1242360 -3.1238418 -3.1238211 -3.1234027 -3.1233772 -3.1233051 -3.1232876 -3.1225800 -3.1225551 -0.6057000 -0.5726359 0.0121015 0.0258924 0.0612171 0.1164782 0.1229989 0.1393497 0.2077531 0.2317146 0.2621847 0.2675457 0.2849277 0.2974940 0.3833455 0.3974033 0.4220701 0.4434173 0.7808364 0.8418931 0.8575256 0.9253883 0.9535361 1.0153111 1.1259356 1.1654518 1.1982599 1.3194453 1.3956623 1.4071645 1.5035505 1.5654539 1.6153900 1.6607055 1.7188027 1.7817745 1.8166213 1.8622621 1.8846471 1.9234582 1.9490574 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 536.631 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.12500 462 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690291 -3.5662010 -3.5642343 -3.5614418 -3.5567574 -3.5561332 -3.1242925 -3.1242357 -3.1238386 -3.1238132 -3.1234048 -3.1233795 -3.1233004 -3.1232942 -3.1225787 -3.1225487 -0.6047546 -0.5734459 0.0082980 0.0222704 0.0662805 0.1136574 0.1253117 0.1402292 0.2072818 0.2327733 0.2625751 0.2675166 0.2849309 0.2972463 0.3849076 0.3945162 0.4295288 0.4443155 0.7727181 0.8364132 0.8694396 0.9173528 0.9597110 1.0300385 1.1032490 1.1565487 1.2236055 1.2977759 1.3945973 1.4175735 1.4816725 1.5388553 1.6288603 1.6688181 1.7411529 1.8019202 1.8391092 1.8516031 1.8623950 1.9230379 1.9376416 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.630 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.18750 463 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690303 -3.5662001 -3.5642339 -3.5614419 -3.5567575 -3.5561334 -3.1242927 -3.1242346 -3.1238451 -3.1238231 -3.1234096 -3.1234029 -3.1232983 -3.1232861 -3.1225762 -3.1225627 -0.6032330 -0.5747646 0.0028233 0.0183506 0.0724255 0.1107088 0.1272094 0.1415022 0.2066043 0.2344296 0.2631024 0.2673462 0.2849309 0.2968965 0.3875027 0.3922340 0.4366101 0.4476586 0.7661459 0.8245110 0.8790459 0.9213749 0.9625805 1.0417053 1.0904514 1.1410467 1.2446402 1.2839189 1.3812833 1.4218061 1.4664804 1.5325872 1.5882512 1.7244190 1.7584090 1.7899985 1.8348319 1.8591926 1.8917444 1.8965181 1.9594932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.25000 464 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690298 -3.5662008 -3.5642333 -3.5614414 -3.5567571 -3.5561321 -3.1242910 -3.1242351 -3.1238423 -3.1238177 -3.1233928 -3.1233878 -3.1232960 -3.1232834 -3.1225722 -3.1225445 -0.6012204 -0.5765389 -0.0030746 0.0146371 0.0786987 0.1078895 0.1282099 0.1430295 0.2058544 0.2365105 0.2635100 0.2670876 0.2849314 0.2965370 0.3899353 0.3918302 0.4395104 0.4558044 0.7627011 0.8104949 0.8831673 0.9267890 0.9724378 1.0378574 1.0936149 1.1232800 1.2586351 1.2797529 1.3640069 1.4198707 1.4556741 1.5275855 1.5685182 1.7208574 1.7667317 1.8174844 1.8303980 1.8679665 1.8727444 1.9365535 1.9941849 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.596 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.31250 465 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690303 -3.5662012 -3.5642335 -3.5614412 -3.5567569 -3.5561331 -3.1242903 -3.1242347 -3.1238339 -3.1238219 -3.1234026 -3.1233937 -3.1233015 -3.1232908 -3.1225692 -3.1225543 -0.5988460 -0.5786761 -0.0083937 0.0113271 0.0846476 0.1053210 0.1281875 0.1445942 0.2051485 0.2387984 0.2633654 0.2669990 0.2849289 0.2962444 0.3895192 0.3952041 0.4403201 0.4655702 0.7616298 0.7982804 0.8850774 0.9237436 0.9919682 1.0276671 1.0901432 1.1183333 1.2597224 1.2932811 1.3423952 1.4108224 1.4604886 1.5066406 1.5644117 1.7001400 1.7760125 1.7972958 1.8564897 1.8786312 1.8933196 1.9594533 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.570 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.37500 466 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690300 -3.5662017 -3.5642337 -3.5614417 -3.5567589 -3.5561326 -3.1242925 -3.1242366 -3.1238362 -3.1238249 -3.1234066 -3.1234025 -3.1233075 -3.1232950 -3.1225831 -3.1225517 -0.5963157 -0.5810062 -0.0125190 0.0086819 0.0899720 0.1029994 0.1274410 0.1459257 0.2045852 0.2409782 0.2625659 0.2672315 0.2849243 0.2960442 0.3891439 0.3984593 0.4407198 0.4741838 0.7608267 0.7906154 0.8858860 0.9181917 1.0079604 1.0190026 1.0839914 1.1211496 1.2544045 1.3178858 1.3236624 1.4001903 1.4495676 1.5205954 1.5371304 1.6918698 1.7764526 1.7905056 1.8526832 1.8836850 1.9412204 1.9616614 1.9976696 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.917 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.43750 467 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5690305 -3.5662018 -3.5642340 -3.5614413 -3.5567583 -3.5561344 -3.1242887 -3.1242378 -3.1238380 -3.1238295 -3.1234191 -3.1233971 -3.1233101 -3.1233020 -3.1225807 -3.1225728 -0.5940419 -0.5831461 -0.0151088 0.0069670 0.0944084 0.1007312 0.1265554 0.1468019 0.2042229 0.2426338 0.2616415 0.2675195 0.2849243 0.2959468 0.3889824 0.4006115 0.4410302 0.4800768 0.7592165 0.7877751 0.8863200 0.9139997 1.0092455 1.0159622 1.0924613 1.1182824 1.2482721 1.3084028 1.3487105 1.3923176 1.4349794 1.4992412 1.5565877 1.6643711 1.7889547 1.8081213 1.8509488 1.8864976 1.9147693 1.9404286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.37500 0.50000 468 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5690310 -3.5662020 -3.5642336 -3.5614416 -3.5567590 -3.5561345 -3.1242816 -3.1242393 -3.1238341 -3.1238257 -3.1234160 -3.1234016 -3.1233219 -3.1233009 -3.1225804 -3.1225734 -0.5929870 -0.5841544 -0.0159896 0.0063723 0.0972872 0.0986598 0.1261637 0.1471050 0.2040985 0.2432678 0.2612366 0.2676341 0.2849238 0.2959153 0.3889468 0.4013449 0.4411618 0.4821798 0.7583149 0.7873050 0.8866093 0.9123782 1.0073647 1.0151275 1.1059168 1.1092678 1.2452054 1.3042504 1.3637627 1.3885429 1.4313662 1.4798830 1.5799182 1.6416782 1.7924250 1.8371677 1.8534094 1.8724197 1.8898276 1.9366313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1496.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 577.427 Mflops Seclr4(Backtransform (CPU)) : 0.030 142.644 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.00000 469 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5686841 -3.5667714 -3.5636771 -3.5617882 -3.5566559 -3.5562331 -3.1242816 -3.1242524 -3.1238429 -3.1238236 -3.1234078 -3.1234020 -3.1233107 -3.1232857 -3.1225837 -3.1225800 -0.5986116 -0.5756442 0.0091159 0.0179168 0.0733513 0.1154084 0.1243443 0.1366624 0.2152707 0.2280099 0.2595822 0.2639381 0.2811624 0.2927625 0.3800344 0.3922361 0.4205043 0.4376200 0.7978530 0.8407638 0.8620749 0.9229996 0.9389287 0.9898216 1.1671836 1.1889714 1.1950821 1.2983805 1.4021863 1.4510875 1.5454089 1.5640666 1.6058658 1.6436991 1.7138935 1.7157019 1.7917808 1.8736360 1.9435492 1.9454366 1.9498610 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 542.571 Mflops Seclr4(Backtransform (CPU)) : 0.010 424.815 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.06250 470 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5686837 -3.5667713 -3.5636766 -3.5617886 -3.5566555 -3.5562323 -3.1242849 -3.1242482 -3.1238437 -3.1238342 -3.1234088 -3.1233998 -3.1233002 -3.1232876 -3.1225784 -3.1225584 -0.5983704 -0.5758069 0.0079200 0.0167753 0.0745427 0.1144122 0.1254142 0.1369779 0.2150815 0.2282993 0.2596829 0.2639150 0.2811725 0.2926647 0.3806552 0.3915970 0.4229017 0.4382286 0.7921556 0.8375367 0.8681478 0.9169490 0.9475581 0.9957038 1.1428846 1.1863841 1.2133829 1.2991235 1.4081409 1.4458442 1.5238171 1.5519460 1.6317435 1.6461035 1.6993830 1.7369897 1.8013739 1.8562280 1.9220988 1.9441156 1.9718838 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1828.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 562.621 Mflops Seclr4(Backtransform (CPU)) : 0.020 213.967 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.12500 471 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5686843 -3.5667715 -3.5636771 -3.5617889 -3.5566553 -3.5562335 -3.1242852 -3.1242487 -3.1238494 -3.1238361 -3.1234110 -3.1233973 -3.1233075 -3.1233047 -3.1225788 -3.1225564 -0.5976615 -0.5762934 0.0045034 0.0138911 0.0776727 0.1122453 0.1277346 0.1378018 0.2145748 0.2291225 0.2599632 0.2637943 0.2811906 0.2923912 0.3824548 0.3903141 0.4290476 0.4400876 0.7812879 0.8266934 0.8804277 0.9143017 0.9584923 1.0123038 1.1130633 1.1652330 1.2422322 1.3009360 1.4141283 1.4388426 1.5017013 1.5253342 1.6187854 1.6861621 1.6987486 1.7691603 1.8106679 1.8271937 1.9128988 1.9399973 1.9935591 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.18750 472 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5686844 -3.5667709 -3.5636765 -3.5617885 -3.5566558 -3.5562330 -3.1242859 -3.1242494 -3.1238486 -3.1238233 -3.1234182 -3.1233973 -3.1233026 -3.1232911 -3.1225780 -3.1225694 -0.5965268 -0.5770952 -0.0004676 0.0101954 0.0818697 0.1098318 0.1301691 0.1389417 0.2138935 0.2303663 0.2603702 0.2635160 0.2812224 0.2920503 0.3851914 0.3893056 0.4364685 0.4438299 0.7717312 0.8119423 0.8882377 0.9184233 0.9711744 1.0314193 1.0903401 1.1394315 1.2636261 1.3021171 1.4036349 1.4430656 1.4825453 1.5176933 1.5792588 1.6966013 1.7314157 1.7770003 1.7939988 1.8701937 1.9104563 1.9340113 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 544.342 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.25000 473 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5686842 -3.5667700 -3.5636761 -3.5617886 -3.5566547 -3.5562318 -3.1242939 -3.1242424 -3.1238479 -3.1238165 -3.1234045 -3.1233890 -3.1232950 -3.1232816 -3.1225747 -3.1225473 -0.5950375 -0.5781907 -0.0059643 0.0063145 0.0864153 0.1075638 0.1319206 0.1403340 0.2131751 0.2318775 0.2607288 0.2631426 0.2812577 0.2917283 0.3877382 0.3895969 0.4415730 0.4512653 0.7655450 0.7976736 0.8908663 0.9201610 0.9904032 1.0363033 1.0834549 1.1194488 1.2755032 1.2998274 1.3916909 1.4484607 1.4635865 1.5218820 1.5472595 1.7015083 1.7030232 1.7776884 1.8429658 1.9042167 1.9153976 1.9397700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.190 842.647 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.16667 0.41667 0.31250 474 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5686850 -3.5667707 -3.5636762 -3.5617885 -3.5566552 -3.5562327 -3.1242927 -3.1242388 -3.1238487 -3.1238213 -3.1234038 -3.1233968 -3.1233033 -3.1232911 -3.1225737 -3.1225535 -0.5932986 -0.5795362 -0.0110506 0.0027005 0.0908245 0.1055766 0.1326188 0.1418911 0.2125303 0.2334660 0.2606881 0.2629338 0.2812882 0.2914889 0.3881298 0.3925170 0.4446235 0.4604614 0.7623828 0.7868308 0.8906532 0.9164807 1.0103779 1.0270890 1.0800545 1.1209974 1.2796263 1.2974322 1.3813108 1.4384132 1.4585764 1.5092950 1.5414071 1.6822095 1.7093639 1.7631961 1.8760107 1.9157661 1.9230068 1.9915879 1.9971882 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.120 1363.894 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 574.271 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.37500 475 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5686850 -3.5667719 -3.5636766 -3.5617890 -3.5566568 -3.5562334 -3.1242961 -3.1242494 -3.1238506 -3.1238295 -3.1234204 -3.1234143 -3.1233123 -3.1232996 -3.1225868 -3.1225644 -0.5914670 -0.5810346 -0.0150738 -0.0002355 0.0947517 0.1038660 0.1324990 0.1433084 0.2120278 0.2349137 0.2601434 0.2630717 0.2813030 0.2913434 0.3883243 0.3953509 0.4467635 0.4686406 0.7604095 0.7812348 0.8884120 0.9106027 1.0152682 1.0202764 1.0855159 1.1307295 1.2751088 1.3065606 1.3718865 1.4196512 1.4416237 1.5149285 1.5350150 1.6826009 1.7157486 1.7554783 1.8492666 1.9303405 1.9371318 1.9856208 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.43750 476 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5686859 -3.5667713 -3.5636763 -3.5617888 -3.5566563 -3.5562344 -3.1242929 -3.1242493 -3.1238396 -3.1238292 -3.1234174 -3.1234134 -3.1233149 -3.1232976 -3.1225837 -3.1225769 -0.5898387 -0.5824400 -0.0176312 -0.0021492 0.0979469 0.1022693 0.1321003 0.1442644 0.2117199 0.2359598 0.2595461 0.2632872 0.2813215 0.2912819 0.3885364 0.3972322 0.4481020 0.4742340 0.7586050 0.7800932 0.8860710 0.9051647 1.0096114 1.0165485 1.1044065 1.1322784 1.2692387 1.3250872 1.3620817 1.4001488 1.4299871 1.4911683 1.5654277 1.6677043 1.7258546 1.7728718 1.8310347 1.8845032 1.9390106 1.9887830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.41667 0.50000 477 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5686859 -3.5667706 -3.5636762 -3.5617869 -3.5566555 -3.5562343 -3.1242742 -3.1242409 -3.1238288 -3.1238262 -3.1234140 -3.1233974 -3.1233057 -3.1232961 -3.1225795 -3.1225743 -0.5890869 -0.5831127 -0.0185058 -0.0028123 0.1000154 0.1007911 0.1319049 0.1445992 0.2116213 0.2363461 0.2593020 0.2633819 0.2813316 0.2912716 0.3886272 0.3978889 0.4485619 0.4762290 0.7578358 0.7802331 0.8853024 0.9027146 1.0074283 1.0144542 1.1215976 1.1236693 1.2669883 1.3376420 1.3574170 1.3877753 1.4285342 1.4791814 1.5849669 1.6522147 1.7301544 1.7939023 1.8308874 1.8473660 1.9429150 1.9849311 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5485.553 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1496.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 577.427 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.00000 478 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5682780 -3.5673135 -3.5631443 -3.5621929 -3.5565503 -3.5563372 -3.1242731 -3.1242588 -3.1238532 -3.1238204 -3.1234299 -3.1233882 -3.1233142 -3.1232832 -3.1225855 -3.1225788 -0.5916428 -0.5799934 0.0070182 0.0112262 0.0870860 0.1089764 0.1274731 0.1338818 0.2209092 0.2260868 0.2586258 0.2610130 0.2799976 0.2870156 0.3800193 0.3866724 0.4235419 0.4322910 0.8105755 0.8337496 0.8743460 0.9054432 0.9451841 0.9719325 1.1932581 1.1953036 1.2064584 1.2627447 1.4495873 1.4899833 1.5453115 1.5690622 1.5932990 1.6256055 1.6788013 1.6841555 1.7967025 1.8453901 1.9567417 1.9859263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2727.789 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 532.251 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.446 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.06250 479 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5682786 -3.5673135 -3.5631447 -3.5621932 -3.5565502 -3.5563366 -3.1242736 -3.1242580 -3.1238534 -3.1238344 -3.1234140 -3.1233908 -3.1233050 -3.1233004 -3.1225661 -3.1225634 -0.5914915 -0.5800468 0.0059193 0.0102099 0.0877014 0.1085935 0.1281811 0.1342685 0.2207576 0.2262475 0.2586718 0.2609886 0.2800142 0.2869602 0.3805635 0.3865990 0.4253567 0.4332944 0.8040337 0.8280928 0.8806127 0.9063740 0.9509527 0.9773697 1.1599011 1.1864403 1.2314792 1.2758644 1.4509657 1.4814173 1.5292195 1.5581672 1.5897513 1.6507133 1.6686475 1.7134123 1.7903390 1.8271678 1.9609587 1.9771854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1645.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 593.033 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.213 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.12500 480 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5682785 -3.5673134 -3.5631450 -3.5621926 -3.5565500 -3.5563375 -3.1242776 -3.1242588 -3.1238514 -3.1238242 -3.1234199 -3.1233858 -3.1233081 -3.1233033 -3.1225838 -3.1225631 -0.5910492 -0.5802102 0.0028166 0.0074755 0.0893724 0.1076454 0.1300165 0.1352844 0.2203754 0.2266885 0.2587964 0.2608963 0.2800531 0.2868187 0.3821135 0.3865340 0.4303481 0.4362068 0.7911471 0.8146284 0.8913625 0.9093501 0.9646689 0.9938582 1.1261871 1.1562914 1.2616282 1.2957232 1.4477292 1.4696559 1.5057958 1.5399305 1.5833004 1.6412460 1.7117892 1.7552767 1.7770230 1.7983258 1.9653718 1.9778560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.18750 481 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5682781 -3.5673130 -3.5631444 -3.5621918 -3.5565490 -3.5563366 -3.1242738 -3.1242549 -3.1238495 -3.1238233 -3.1234042 -3.1233863 -3.1233002 -3.1232868 -3.1225725 -3.1225611 -0.5903492 -0.5804914 -0.0016879 0.0036872 0.0917231 0.1065108 0.1323407 0.1366292 0.2198805 0.2273362 0.2589941 0.2607073 0.2801165 0.2866561 0.3844001 0.3867657 0.4372071 0.4409578 0.7790086 0.7994463 0.8973900 0.9130288 0.9844334 1.0163248 1.0976621 1.1260514 1.2821933 1.3073824 1.4363993 1.4649479 1.5015624 1.5206098 1.5631055 1.6300022 1.7238079 1.7465238 1.7959143 1.8433446 1.9609955 1.9830496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.103 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.25000 482 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5682778 -3.5673134 -3.5631442 -3.5621924 -3.5565496 -3.5563359 -3.1242826 -3.1242567 -3.1238529 -3.1238270 -3.1234115 -3.1233917 -3.1232965 -3.1232869 -3.1225821 -3.1225513 -0.5894462 -0.5808997 -0.0067280 -0.0004898 0.0943515 0.1054503 0.1344145 0.1381147 0.2193871 0.2280991 0.2591662 0.2604393 0.2801784 0.2865095 0.3866778 0.3877562 0.4435603 0.4480417 0.7701945 0.7863273 0.8987772 0.9134868 1.0075449 1.0312966 1.0813812 1.1051508 1.2898840 1.3066612 1.4324795 1.4650306 1.4953377 1.5106698 1.5366978 1.6300727 1.6911963 1.7295411 1.8644754 1.9123031 1.9407480 1.9838821 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1348.989 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.630 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.31250 483 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5682789 -3.5673137 -3.5631451 -3.5621924 -3.5565491 -3.5563365 -3.1242887 -3.1242671 -3.1238414 -3.1238297 -3.1234166 -3.1233956 -3.1233004 -3.1232922 -3.1225621 -3.1225545 -0.5884154 -0.5814356 -0.0114725 -0.0044562 0.0969324 0.1045639 0.1357122 0.1396859 0.2189727 0.2288846 0.2591683 0.2602531 0.2802367 0.2864122 0.3877976 0.3901522 0.4486066 0.4562069 0.7650377 0.7772785 0.8967895 0.9098112 1.0224702 1.0269888 1.0809344 1.1096046 1.2892432 1.2990503 1.4305948 1.4644936 1.4686715 1.5030223 1.5358243 1.6342076 1.6741780 1.7168700 1.8998234 1.9387948 1.9626282 1.9865530 1.9985700 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1348.989 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 526.435 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.409 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.16667 0.45833 0.37500 484 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5682785 -3.5673135 -3.5631444 -3.5621932 -3.5565511 -3.5563372 -3.1242895 -3.1242561 -3.1238374 -3.1238325 -3.1234112 -3.1234066 -3.1233042 -3.1233036 -3.1225872 -3.1225709 -0.5873583 -0.5820717 -0.0152825 -0.0076931 0.0992025 0.1038290 0.1362857 0.1410835 0.2186643 0.2295828 0.2589184 0.2602701 0.2802841 0.2863645 0.3886736 0.3924086 0.4525232 0.4633118 0.7624291 0.7731696 0.8921412 0.9035736 1.0171337 1.0206802 1.0974758 1.1264340 1.2851399 1.2975080 1.4129996 1.4354964 1.4588420 1.5134834 1.5402943 1.6345069 1.6818299 1.7158241 1.8584383 1.9077256 1.9969483 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 583.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.984 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.43750 485 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5682801 -3.5673138 -3.5631446 -3.5621931 -3.5565508 -3.5563383 -3.1242803 -3.1242656 -3.1238420 -3.1238347 -3.1234215 -3.1234128 -3.1233073 -3.1233021 -3.1225832 -3.1225803 -0.5864450 -0.5827040 -0.0177312 -0.0098027 0.1009849 0.1031255 0.1364559 0.1420078 0.2184832 0.2300705 0.2586312 0.2603574 0.2803089 0.2863563 0.3893168 0.3939256 0.4550006 0.4680902 0.7612177 0.7727345 0.8874444 0.8972259 1.0107933 1.0148864 1.1187794 1.1362336 1.2822465 1.3069877 1.3874608 1.4030338 1.4652186 1.5072808 1.5603271 1.6261761 1.6977734 1.7349668 1.8238980 1.8569958 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.45833 0.50000 486 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5682801 -3.5673139 -3.5631447 -3.5621935 -3.5565510 -3.5563383 -3.1242806 -3.1242687 -3.1238449 -3.1238363 -3.1234332 -3.1234147 -3.1233083 -3.1233030 -3.1225841 -3.1225813 -0.5860317 -0.5830185 -0.0185735 -0.0105339 0.1021477 0.1023522 0.1364808 0.1423269 0.2184210 0.2302462 0.2585174 0.2603947 0.2803164 0.2863550 0.3895560 0.3944564 0.4558465 0.4697679 0.7609081 0.7730636 0.8856224 0.8943252 1.0087339 1.0126256 1.1328108 1.1339086 1.2822520 1.3151398 1.3775094 1.3854479 1.4704497 1.5007215 1.5735535 1.6183614 1.7058818 1.7526306 1.8139480 1.8251584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1645.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 685.694 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.142 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.50000 0.00000 487 MATRIX SIZE 548 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5678195 -3.5678195 -3.5626470 -3.5626470 -3.5564434 -3.5564434 -3.1242667 -3.1242667 -3.1238523 -3.1238523 -3.1234198 -3.1234198 -3.1232939 -3.1232939 -3.1225753 -3.1225753 -0.5853691 -0.5853691 0.0076229 0.0076229 0.0992860 0.0992860 0.1307237 0.1307237 0.2242668 0.2242668 0.2591516 0.2591516 0.2821591 0.2821591 0.3824545 0.3824545 0.4275208 0.4275208 0.8229162 0.8229162 0.8890947 0.8890947 0.9566866 0.9566866 1.2000027 1.2000027 1.2295457 1.2295457 1.5116289 1.5116289 1.5223265 1.5223265 1.6212560 1.6212560 1.6603028 1.6603028 1.8178268 1.8178268 1.9762030 1.9762030 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 638.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.50000 0.06250 488 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678186 -3.5678186 -3.5626473 -3.5626473 -3.5564430 -3.5564430 -3.1242654 -3.1242654 -3.1238391 -3.1238391 -3.1233985 -3.1233985 -3.1232997 -3.1232997 -3.1225649 -3.1225649 -0.5853168 -0.5853168 0.0065962 0.0065962 0.0994069 0.0994069 0.1312353 0.1312353 0.2242570 0.2242570 0.2591541 0.2591541 0.2821551 0.2821551 0.3827567 0.3827567 0.4289183 0.4289183 0.8162994 0.8162994 0.8937505 0.8937505 0.9618529 0.9618529 1.1754066 1.1754066 1.2524859 1.2524859 1.5027411 1.5027411 1.5192203 1.5192203 1.6100856 1.6100856 1.6880113 1.6880113 1.8026198 1.8026198 1.9835595 1.9835595 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1479.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 678.214 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.121 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.50000 0.12500 489 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678185 -3.5678185 -3.5626470 -3.5626470 -3.5564431 -3.5564431 -3.1242641 -3.1242641 -3.1238398 -3.1238398 -3.1234010 -3.1234010 -3.1232981 -3.1232981 -3.1225781 -3.1225781 -0.5851675 -0.5851675 0.0037406 0.0037406 0.0997597 0.0997597 0.1326027 0.1326027 0.2242280 0.2242280 0.2591495 0.2591495 0.2821493 0.2821493 0.3836390 0.3836390 0.4328669 0.4328669 0.8023985 0.8023985 0.9013516 0.9013516 0.9772663 0.9772663 1.1413780 1.1413780 1.2803948 1.2803948 1.4800312 1.4800312 1.5202716 1.5202716 1.5931059 1.5931059 1.7357071 1.7357071 1.7761500 1.7761500 1.9940909 1.9940909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1828.518 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1645.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 707.813 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.142 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.50000 0.18750 490 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678190 -3.5678190 -3.5626476 -3.5626476 -3.5564433 -3.5564433 -3.1242719 -3.1242719 -3.1238391 -3.1238391 -3.1234040 -3.1234040 -3.1233075 -3.1233075 -3.1225702 -3.1225702 -0.5849435 -0.5849435 -0.0003518 -0.0003518 0.1003100 0.1003100 0.1344222 0.1344222 0.2242086 0.2242086 0.2591221 0.2591221 0.2821506 0.2821506 0.3850123 0.3850123 0.4387433 0.4387433 0.7882795 0.7882795 0.9058370 0.9058370 1.0000069 1.0000069 1.1105090 1.1105090 1.2980200 1.2980200 1.4647982 1.4647982 1.5193966 1.5193966 1.5752173 1.5752173 1.7250449 1.7250449 1.8175009 1.8175009 1.9959465 1.9959465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 631.330 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.50000 0.25000 491 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678185 -3.5678185 -3.5626473 -3.5626473 -3.5564421 -3.5564421 -3.1242741 -3.1242741 -3.1238389 -3.1238389 -3.1234026 -3.1234026 -3.1232925 -3.1232925 -3.1225571 -3.1225571 -0.5846785 -0.5846785 -0.0049343 -0.0049343 0.1009956 0.1009956 0.1362674 0.1362674 0.2242361 0.2242361 0.2590732 0.2590732 0.2821760 0.2821760 0.3867159 0.3867159 0.4456214 0.4456214 0.7770899 0.7770899 0.9063984 0.9063984 1.0215405 1.0215405 1.0900048 1.0900048 1.3012279 1.3012279 1.4655859 1.4655859 1.5040742 1.5040742 1.5672184 1.5672184 1.6982961 1.6982961 1.8883677 1.8883677 1.9760606 1.9760606 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 643.313 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.50000 0.31250 492 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678182 -3.5678182 -3.5626474 -3.5626474 -3.5564420 -3.5564420 -3.1242736 -3.1242736 -3.1238405 -3.1238405 -3.1234011 -3.1234011 -3.1232867 -3.1232867 -3.1225588 -3.1225588 -0.5844127 -0.5844127 -0.0092901 -0.0092901 0.1017122 0.1017122 0.1378282 0.1378282 0.2243023 0.2243023 0.2589995 0.2589995 0.2822017 0.2822017 0.3885019 0.3885019 0.4523883 0.4523883 0.7699703 0.7699703 0.9032541 0.9032541 1.0265276 1.0265276 1.0932865 1.0932865 1.2957271 1.2957271 1.4645815 1.4645815 1.4857958 1.4857958 1.5703039 1.5703039 1.6837685 1.6837685 1.9279672 1.9279672 1.9693499 1.9693499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1512.500 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 672.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.375 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.50000 0.37500 493 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678202 -3.5678202 -3.5626477 -3.5626477 -3.5564446 -3.5564446 -3.1242843 -3.1242843 -3.1238412 -3.1238412 -3.1234229 -3.1234229 -3.1233128 -3.1233128 -3.1225875 -3.1225875 -0.5841881 -0.5841881 -0.0128286 -0.0128286 0.1023406 0.1023406 0.1389478 0.1389478 0.2243783 0.2243783 0.2589084 0.2589084 0.2822251 0.2822251 0.3900838 0.3900838 0.4579969 0.4579969 0.7667787 0.7667787 0.8972737 0.8972737 1.0189731 1.0189731 1.1132948 1.1132948 1.2913160 1.2913160 1.4292967 1.4292967 1.5004519 1.5004519 1.5708086 1.5708086 1.6879812 1.6879812 1.8803320 1.8803320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 657.662 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.228 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.16667 0.50000 0.43750 494 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5678198 -3.5678198 -3.5626476 -3.5626476 -3.5564443 -3.5564443 -3.1242747 -3.1242747 -3.1238412 -3.1238412 -3.1234230 -3.1234230 -3.1233056 -3.1233056 -3.1225825 -3.1225825 -0.5840368 -0.5840368 -0.0151209 -0.0151209 0.1027748 0.1027748 0.1396126 0.1396126 0.2244544 0.2244544 0.2588471 0.2588471 0.2822508 0.2822508 0.3911782 0.3911782 0.4616708 0.4616708 0.7662121 0.7662121 0.8911332 0.8911332 1.0127211 1.0127211 1.1307505 1.1307505 1.2933409 1.2933409 1.3961898 1.3961898 1.5161453 1.5161453 1.5643940 1.5643940 1.7081976 1.7081976 1.8351779 1.8351779 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.16667 0.50000 0.50000 495 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5678189 -3.5678189 -3.5626473 -3.5626473 -3.5564441 -3.5564441 -3.1242704 -3.1242704 -3.1238307 -3.1238307 -3.1234051 -3.1234051 -3.1233043 -3.1233043 -3.1225823 -3.1225823 -0.5839836 -0.5839836 -0.0159126 -0.0159126 0.1029305 0.1029305 0.1398298 0.1398298 0.2244853 0.2244853 0.2588285 0.2588285 0.2822642 0.2822642 0.3915727 0.3915727 0.4629432 0.4629432 0.7663532 0.7663532 0.8884911 0.8884911 1.0106233 1.0106233 1.1372699 1.1372699 1.2968507 1.2968507 1.3813922 1.3813922 1.5238326 1.5238326 1.5592861 1.5592861 1.7232541 1.7232541 1.8124864 1.8124864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.00000 496 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5698114 -3.5659505 -3.5644455 -3.5606395 -3.5570441 -3.5558610 -3.1243085 -3.1241877 -3.1238140 -3.1237888 -3.1234099 -3.1233796 -3.1233004 -3.1232913 -3.1225952 -3.1225533 -0.6290825 -0.5675812 0.0133934 0.0395078 0.0723950 0.1090379 0.1146258 0.1462038 0.1826879 0.2541280 0.2712051 0.2784447 0.3033425 0.3042124 0.3935495 0.4293432 0.4377806 0.4488774 0.7421170 0.8272067 0.8329068 0.9753310 0.9807601 1.0205742 1.0520852 1.1211884 1.1405748 1.3417565 1.4519428 1.5078842 1.5135899 1.5247272 1.5683011 1.5844411 1.5939165 1.6363975 1.7267754 1.9950226 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.456 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.06250 497 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5698111 -3.5659495 -3.5644461 -3.5606414 -3.5570437 -3.5558577 -3.1243312 -3.1241871 -3.1238153 -3.1238059 -3.1233787 -3.1233586 -3.1232958 -3.1232953 -3.1225822 -3.1225266 -0.6285774 -0.5681722 0.0129773 0.0389355 0.0728541 0.1089616 0.1143452 0.1468118 0.1826176 0.2547049 0.2713270 0.2789959 0.3033263 0.3042217 0.3936009 0.4225030 0.4458759 0.4471823 0.7434778 0.8307904 0.8336919 0.9733854 0.9757173 1.0155964 1.0524785 1.1238542 1.1485805 1.3353550 1.4301542 1.4912771 1.5123771 1.5188580 1.5882193 1.6047386 1.6062267 1.6482935 1.7257204 1.9404983 1.9837513 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.12500 498 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5698109 -3.5659489 -3.5644456 -3.5606418 -3.5570437 -3.5558576 -3.1243311 -3.1241878 -3.1238137 -3.1238075 -3.1233822 -3.1233669 -3.1232937 -3.1232755 -3.1225727 -3.1225429 -0.6270824 -0.5699106 0.0117890 0.0374212 0.0742113 0.1086953 0.1134853 0.1484422 0.1824206 0.2563993 0.2716250 0.2805142 0.3032983 0.3042387 0.3937204 0.4146447 0.4424180 0.4574147 0.7474063 0.8357970 0.8410455 0.9562373 0.9768399 1.0027281 1.0537714 1.1273663 1.1683173 1.3209981 1.3889324 1.4605141 1.5091922 1.5114799 1.6142633 1.6359803 1.6525777 1.6767734 1.7255396 1.8859745 1.9407148 1.9761173 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.18750 499 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5698096 -3.5659481 -3.5644454 -3.5606418 -3.5570435 -3.5558559 -3.1243253 -3.1241855 -3.1238106 -3.1238084 -3.1233718 -3.1233607 -3.1232818 -3.1232603 -3.1225649 -3.1225167 -0.6246591 -0.5726984 0.0100110 0.0354315 0.0763840 0.1081887 0.1120610 0.1506186 0.1820778 0.2590600 0.2721100 0.2825660 0.3032597 0.3042737 0.3939141 0.4092542 0.4355078 0.4686825 0.7534690 0.8382818 0.8565877 0.9371699 0.9785917 0.9864670 1.0563642 1.1249873 1.1889553 1.3090950 1.3436265 1.4417007 1.5009038 1.5085749 1.6257603 1.6742541 1.6976371 1.7127452 1.7386730 1.8436910 1.8864761 1.9382812 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.25000 500 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5698100 -3.5659483 -3.5644465 -3.5606418 -3.5570445 -3.5558571 -3.1243233 -3.1241883 -3.1238101 -3.1238077 -3.1233798 -3.1233640 -3.1232887 -3.1232859 -3.1225672 -3.1225500 -0.6214203 -0.5763693 0.0079383 0.0333854 0.0792356 0.1074715 0.1100955 0.1528243 0.1816019 0.2624243 0.2726905 0.2844848 0.3032145 0.3043130 0.3941789 0.4068842 0.4276264 0.4786126 0.7610257 0.8389624 0.8753134 0.9221740 0.9705196 0.9807433 1.0611012 1.1153669 1.1941708 1.2979141 1.3136009 1.4417307 1.4939126 1.5088344 1.6222653 1.6980810 1.6990936 1.7511944 1.7932359 1.8256852 1.8299504 1.9311573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.31250 501 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5698097 -3.5659497 -3.5644456 -3.5606421 -3.5570447 -3.5558568 -3.1243018 -3.1241997 -3.1238103 -3.1238051 -3.1233728 -3.1233624 -3.1233040 -3.1233002 -3.1225797 -3.1225389 -0.6175487 -0.5806729 0.0059232 0.0315880 0.0825699 0.1066707 0.1076588 0.1547071 0.1810686 0.2661536 0.2733090 0.2856507 0.3031880 0.3043350 0.3945210 0.4073881 0.4199560 0.4864756 0.7694241 0.8348697 0.8945405 0.9156414 0.9570489 0.9829254 1.0694238 1.1024645 1.1777343 1.2533102 1.3403619 1.4593159 1.4902067 1.5107674 1.6099505 1.6729694 1.6911425 1.7644145 1.7955925 1.8577334 1.8634086 1.9500701 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2697.977 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 583.346 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.612 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.37500 502 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5698096 -3.5659508 -3.5644459 -3.5606422 -3.5570453 -3.5558576 -3.1243022 -3.1242023 -3.1238253 -3.1238094 -3.1233734 -3.1233724 -3.1233248 -3.1233028 -3.1225827 -3.1225397 -0.6133698 -0.5852190 0.0042731 0.0302037 0.0860920 0.1049013 0.1059406 0.1560920 0.1805757 0.2697936 0.2738720 0.2857308 0.3031520 0.3043674 0.3949392 0.4097678 0.4134992 0.4918545 0.7782232 0.8256909 0.9112109 0.9177077 0.9468743 0.9846829 1.0831307 1.0916887 1.1522393 1.2110176 1.3786914 1.4882557 1.4895897 1.5130164 1.5910417 1.6426338 1.6700925 1.7079369 1.8452890 1.9068540 1.9335021 1.9827950 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.709 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.43750 503 MATRIX SIZE 543 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5698085 -3.5659511 -3.5644452 -3.5606419 -3.5570443 -3.5558586 -3.1242817 -3.1242093 -3.1238280 -3.1237892 -3.1233889 -3.1233665 -3.1233141 -3.1232868 -3.1225747 -3.1225511 -0.6095859 -0.5892484 0.0032085 0.0293314 0.0892607 0.1022512 0.1054378 0.1569294 0.1802343 0.2727696 0.2742671 0.2850232 0.3031371 0.3043997 0.3953600 0.4091235 0.4123413 0.4948271 0.7870320 0.8147708 0.9224720 0.9239171 0.9396037 0.9857070 1.0868718 1.1031069 1.1293073 1.1728533 1.4177156 1.4906267 1.5121656 1.5191375 1.5712435 1.6184123 1.6532281 1.6613047 1.8950526 1.9626100 1.9928803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 606.553 Mflops Seclr4(Backtransform (CPU)) : 0.030 129.746 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.20833 0.50000 504 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5698084 -3.5659511 -3.5644452 -3.5606411 -3.5570438 -3.5558576 -3.1242809 -3.1242068 -3.1238407 -3.1238107 -3.1233918 -3.1233503 -3.1233200 -3.1232766 -3.1225794 -3.1225370 -0.6078361 -0.5910845 0.0028425 0.0290333 0.0907585 0.1009380 0.1052562 0.1572061 0.1801110 0.2740208 0.2744166 0.2845180 0.3031311 0.3044214 0.3955736 0.4075368 0.4134352 0.4957450 0.7925562 0.8082183 0.9264322 0.9283563 0.9355788 0.9860161 1.0867575 1.1191311 1.1207230 1.1490413 1.4386732 1.4913132 1.5092859 1.5268061 1.5775910 1.5979906 1.6424473 1.6469739 1.9249299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1471.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 583.346 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.984 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.00000 505 MATRIX SIZE 545 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5698377 -3.5653570 -3.5650511 -3.5606286 -3.5569776 -3.5559235 -3.1242936 -3.1241884 -3.1238161 -3.1238139 -3.1234215 -3.1233703 -3.1232999 -3.1232976 -3.1225971 -3.1225528 -0.6229098 -0.5673838 0.0204259 0.0350011 0.0591398 0.1146775 0.1177814 0.1448190 0.1882941 0.2449529 0.2656711 0.2749728 0.2991487 0.3029686 0.3936556 0.4219022 0.4275758 0.4412264 0.7508512 0.8219843 0.8413728 0.9786464 0.9946345 1.0206749 1.0698787 1.1155094 1.1342078 1.3457162 1.4527451 1.4800862 1.5369507 1.5438918 1.5800605 1.5842597 1.6342386 1.6721871 1.7301663 1.9531796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.456 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.06250 506 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5698375 -3.5653562 -3.5650513 -3.5606286 -3.5569780 -3.5559205 -3.1243043 -3.1241887 -3.1238140 -3.1238109 -3.1234007 -3.1233830 -3.1232976 -3.1232959 -3.1225790 -3.1225375 -0.6224424 -0.5679044 0.0193361 0.0348536 0.0598880 0.1144539 0.1174376 0.1453919 0.1881934 0.2455718 0.2658115 0.2754061 0.2991425 0.3029770 0.3936123 0.4157020 0.4333393 0.4417402 0.7522641 0.8259287 0.8410538 0.9696926 0.9956676 1.0183005 1.0717522 1.1140302 1.1440159 1.3404408 1.4245517 1.4829196 1.5199392 1.5434575 1.5938011 1.6109764 1.6407742 1.6852414 1.7290254 1.9306795 1.9856638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1423.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 579.966 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.576 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.12500 507 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5698368 -3.5653551 -3.5650508 -3.5606286 -3.5569773 -3.5559200 -3.1243035 -3.1241873 -3.1238131 -3.1238054 -3.1233892 -3.1233669 -3.1232909 -3.1232690 -3.1225678 -3.1225422 -0.6210596 -0.5694374 0.0163901 0.0344528 0.0620207 0.1136340 0.1165158 0.1469245 0.1878874 0.2474019 0.2661750 0.2765651 0.2991290 0.3030074 0.3934323 0.4091154 0.4330635 0.4490854 0.7564096 0.8368693 0.8399667 0.9541242 0.9896125 1.0147708 1.0737985 1.1176787 1.1621874 1.3259134 1.3851164 1.4576776 1.5012699 1.5600290 1.6025412 1.6562279 1.6732212 1.7054795 1.7368662 1.8880429 1.9275771 1.9705593 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2580.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1548.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 573.534 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.858 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.18750 508 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5698363 -3.5653554 -3.5650506 -3.5606280 -3.5569771 -3.5559196 -3.1243010 -3.1241902 -3.1238095 -3.1237931 -3.1233780 -3.1233675 -3.1232826 -3.1232679 -3.1225620 -3.1225355 -0.6188207 -0.5719033 0.0123480 0.0338841 0.0652966 0.1119173 0.1152924 0.1489544 0.1873887 0.2502892 0.2667525 0.2780067 0.2991071 0.3030558 0.3930108 0.4048999 0.4282014 0.4597397 0.7627925 0.8362071 0.8540105 0.9412726 0.9747349 1.0140593 1.0747565 1.1213128 1.1802553 1.3068372 1.3466508 1.4392877 1.4890961 1.5614659 1.6155266 1.6957723 1.6992580 1.7325028 1.7716412 1.8477988 1.8707559 1.9372315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1211.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.20833 0.25000 0.25000 509 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5698368 -3.5653563 -3.5650511 -3.5606284 -3.5569782 -3.5559197 -3.1243005 -3.1241970 -3.1238115 -3.1237928 -3.1233755 -3.1233696 -3.1232934 -3.1232891 -3.1225609 -3.1225476 -0.6158320 -0.5751617 0.0080267 0.0332417 0.0694754 0.1092166 0.1139624 0.1509836 0.1867434 0.2539675 0.2674732 0.2791420 0.2990770 0.3030951 0.3920633 0.4034917 0.4226515 0.4701522 0.7701521 0.8302961 0.8736019 0.9357117 0.9576588 1.0146115 1.0758693 1.1190567 1.1852364 1.2942549 1.3121258 1.4426151 1.4820410 1.5551564 1.6172569 1.6967770 1.7169389 1.7783878 1.8072692 1.8237956 1.8413725 1.9277369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.584 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.31250 510 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5698366 -3.5653565 -3.5650508 -3.5606281 -3.5569776 -3.5559196 -3.1242943 -3.1242084 -3.1238106 -3.1237914 -3.1233866 -3.1233698 -3.1233025 -3.1232900 -3.1225754 -3.1225352 -0.6122651 -0.5789994 0.0040928 0.0326242 0.0743412 0.1056420 0.1126467 0.1526832 0.1860655 0.2580625 0.2682435 0.2794704 0.2990512 0.3031281 0.3904508 0.4044515 0.4180106 0.4792848 0.7763948 0.8230347 0.8926234 0.9375307 0.9446928 1.0151754 1.0769667 1.1146726 1.1670844 1.2600646 1.3245368 1.4640637 1.4791107 1.5469879 1.6059706 1.6750371 1.7131369 1.7509779 1.8281994 1.8624418 1.8890241 1.9472168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.584 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.37500 511 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5698357 -3.5653565 -3.5650514 -3.5606285 -3.5569784 -3.5559202 -3.1242880 -3.1242082 -3.1238087 -3.1237892 -3.1233846 -3.1233779 -3.1233013 -3.1232946 -3.1225737 -3.1225466 -0.6084191 -0.5830763 0.0010074 0.0321113 0.0796756 0.1013229 0.1115176 0.1539038 0.1854720 0.2621111 0.2689431 0.2787946 0.2990224 0.3031432 0.3885077 0.4061673 0.4154824 0.4863821 0.7794065 0.8172269 0.9078299 0.9306711 0.9523153 1.0150745 1.0773672 1.1152991 1.1390916 1.2197674 1.3604179 1.4793041 1.4962396 1.5367561 1.5839421 1.6517619 1.6929823 1.7033344 1.8752330 1.9083065 1.9585712 1.9814613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.020 200.492 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.43750 512 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5698357 -3.5653579 -3.5650521 -3.5606292 -3.5569780 -3.5559210 -3.1242905 -3.1242150 -3.1238424 -3.1238257 -3.1234090 -3.1233678 -3.1233226 -3.1232912 -3.1225788 -3.1225504 -0.6049338 -0.5867163 -0.0009441 0.0317716 0.0852214 0.0964203 0.1107523 0.1546194 0.1850628 0.2654908 0.2694526 0.2774492 0.2989944 0.3031620 0.3868880 0.4069044 0.4153172 0.4908780 0.7793223 0.8143604 0.9178621 0.9250353 0.9646629 1.0141044 1.0792776 1.1092127 1.1299783 1.1829442 1.3997318 1.4803873 1.5213366 1.5320966 1.5590036 1.6409904 1.6533250 1.6810019 1.9261072 1.9587341 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 602.857 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.25000 0.50000 513 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5698358 -3.5653583 -3.5650529 -3.5606297 -3.5569785 -3.5559205 -3.1242965 -3.1242235 -3.1238433 -3.1238291 -3.1234137 -3.1233630 -3.1233235 -3.1232826 -3.1225804 -3.1225465 -0.6033165 -0.5883879 -0.0016090 0.0316514 0.0898659 0.0919973 0.1104817 0.1548515 0.1849171 0.2669780 0.2696568 0.2766185 0.2989828 0.3031576 0.3862606 0.4069436 0.4156886 0.4924202 0.7787940 0.8136215 0.9215220 0.9232879 0.9702248 1.0133550 1.0843971 1.0950630 1.1467129 1.1566974 1.4219468 1.4789000 1.5116464 1.5378433 1.5649320 1.6232756 1.6426034 1.6740239 1.9597030 1.9939316 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.00000 514 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697843 -3.5656603 -3.5647614 -3.5606933 -3.5569023 -3.5559915 -3.1242913 -3.1241889 -3.1238168 -3.1237973 -3.1234190 -3.1233797 -3.1232985 -3.1232959 -3.1225701 -3.1225367 -0.6161237 -0.5676786 0.0183618 0.0412993 0.0454159 0.1198542 0.1206481 0.1434640 0.1948991 0.2366848 0.2606014 0.2708916 0.2945177 0.3024983 0.3912796 0.4154512 0.4154744 0.4369711 0.7578584 0.8204153 0.8435609 0.9701167 0.9761160 1.0670110 1.0718195 1.1210063 1.1507577 1.3540425 1.4386145 1.4422667 1.5489503 1.5586555 1.5891216 1.6098629 1.6924758 1.6934726 1.7623537 1.9061038 1.9710304 1.9865691 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.06250 515 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697840 -3.5656606 -3.5647611 -3.5606935 -3.5569027 -3.5559920 -3.1243013 -3.1241916 -3.1238162 -3.1237994 -3.1234064 -3.1233870 -3.1232974 -3.1232824 -3.1225709 -3.1225350 -0.6157028 -0.5681177 0.0172311 0.0390290 0.0482775 0.1186009 0.1212516 0.1439617 0.1947456 0.2372906 0.2607656 0.2711905 0.2945120 0.3024983 0.3912795 0.4077289 0.4233600 0.4374120 0.7586088 0.8250699 0.8419466 0.9571555 0.9853638 1.0597527 1.0808126 1.1123996 1.1624249 1.3481124 1.4024265 1.4688622 1.5296418 1.5442791 1.6102152 1.6410032 1.6760248 1.7103511 1.7671870 1.9040278 1.9472491 1.9748961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1218.003 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.535 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.20833 0.29167 0.12500 516 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697837 -3.5656603 -3.5647610 -3.5606933 -3.5569024 -3.5559925 -3.1242996 -3.1241922 -3.1238112 -3.1237959 -3.1233999 -3.1233916 -3.1232936 -3.1232828 -3.1225689 -3.1225468 -0.6144585 -0.5694149 0.0140681 0.0362461 0.0528686 0.1162919 0.1215664 0.1453087 0.1942964 0.2390712 0.2612618 0.2719592 0.2945074 0.3025039 0.3912751 0.4014369 0.4272442 0.4417835 0.7613710 0.8348987 0.8398531 0.9437714 0.9865218 1.0545962 1.0868463 1.1079088 1.1805124 1.3258207 1.3754522 1.4590727 1.5029065 1.5584656 1.6257623 1.6763259 1.6948290 1.7174328 1.7895881 1.8753113 1.9128723 1.9637053 1.9859580 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1720.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1548.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 543.348 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.18750 517 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697832 -3.5656598 -3.5647603 -3.5606929 -3.5569017 -3.5559914 -3.1242877 -3.1241968 -3.1238062 -3.1238003 -3.1233878 -3.1233739 -3.1232851 -3.1232746 -3.1225615 -3.1225344 -0.6124463 -0.5715066 0.0095738 0.0341413 0.0579380 0.1132336 0.1212652 0.1471237 0.1936075 0.2418685 0.2620389 0.2728343 0.2944985 0.3024974 0.3908582 0.3973739 0.4259840 0.4511172 0.7665804 0.8277701 0.8568408 0.9354680 0.9766418 1.0536878 1.0823127 1.1167907 1.1953242 1.2937546 1.3548892 1.4422167 1.4835529 1.5866517 1.6094235 1.6988893 1.7293372 1.7463602 1.8261475 1.8284644 1.8864533 1.9342874 1.9867414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1423.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 521.969 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.25000 518 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697838 -3.5656591 -3.5647614 -3.5606931 -3.5569020 -3.5559914 -3.1242826 -3.1242133 -3.1238055 -3.1238013 -3.1233952 -3.1233768 -3.1232944 -3.1232804 -3.1225610 -3.1225357 -0.6097656 -0.5742836 0.0046768 0.0325978 0.0633784 0.1095472 0.1203599 0.1489664 0.1927851 0.2453861 0.2629792 0.2733800 0.2944872 0.3024492 0.3886083 0.3968928 0.4234933 0.4616358 0.7730133 0.8183143 0.8765965 0.9314539 0.9652811 1.0533584 1.0775854 1.1221122 1.1986768 1.2755507 1.3248654 1.4474246 1.4728220 1.5808690 1.6074889 1.6971198 1.7487595 1.7794742 1.8120266 1.8600387 1.8760425 1.9193283 1.9981068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 535.353 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.31250 519 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697828 -3.5656597 -3.5647613 -3.5606928 -3.5569023 -3.5559912 -3.1242737 -3.1242056 -3.1238206 -3.1238007 -3.1233958 -3.1233853 -3.1233062 -3.1232884 -3.1225739 -3.1225333 -0.6065741 -0.5775730 0.0001787 0.0314611 0.0691169 0.1053529 0.1190766 0.1505183 0.1919651 0.2492316 0.2639442 0.2732687 0.2944736 0.3023817 0.3853038 0.3987928 0.4214837 0.4716222 0.7768512 0.8120443 0.8933341 0.9260414 0.9659812 1.0508139 1.0747792 1.1180166 1.1836144 1.2714831 1.3066678 1.4593979 1.4800040 1.5575757 1.5966755 1.6857437 1.7499435 1.7577117 1.8397421 1.8772022 1.9272280 1.9380818 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.37500 520 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697837 -3.5656607 -3.5647621 -3.5606927 -3.5569034 -3.5559929 -3.1242768 -3.1242137 -3.1238199 -3.1237997 -3.1234143 -3.1233947 -3.1233129 -3.1233034 -3.1225740 -3.1225511 -0.6031396 -0.5810922 -0.0033668 0.0306527 0.0749573 0.1007658 0.1177615 0.1516326 0.1912817 0.2529359 0.2647407 0.2724829 0.2944547 0.3023035 0.3822517 0.4010789 0.4205206 0.4799484 0.7748453 0.8119070 0.9040633 0.9196896 0.9808624 1.0456228 1.0737073 1.1052369 1.1686062 1.2409028 1.3345641 1.4594914 1.5123124 1.5365068 1.5632560 1.6800706 1.7131898 1.7464430 1.8651442 1.9335860 1.9638021 1.9825175 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.43750 521 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697833 -3.5656614 -3.5647621 -3.5606924 -3.5569028 -3.5559925 -3.1242797 -3.1242158 -3.1238201 -3.1238013 -3.1234155 -3.1233743 -3.1233080 -3.1232910 -3.1225717 -3.1225462 -0.6000274 -0.5842613 -0.0056138 0.0301637 0.0803964 0.0961626 0.1167916 0.1522878 0.1908356 0.2558918 0.2651872 0.2714486 0.2944425 0.3022655 0.3801337 0.4026827 0.4204323 0.4855573 0.7707461 0.8138706 0.9100008 0.9166199 0.9996437 1.0388411 1.0743122 1.0895584 1.1634597 1.2123712 1.3717913 1.4583487 1.5138744 1.5282118 1.5543394 1.6662970 1.6862814 1.7318484 1.9109307 1.9796010 1.9832468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 589.704 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.642 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.29167 0.50000 522 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697838 -3.5656615 -3.5647621 -3.5606929 -3.5569033 -3.5559932 -3.1242810 -3.1242173 -3.1238125 -3.1238114 -3.1234185 -3.1233776 -3.1233145 -3.1233103 -3.1225724 -3.1225561 -0.5985790 -0.5857299 -0.0063837 0.0299985 0.0833298 0.0935222 0.1164351 0.1525013 0.1906798 0.2571096 0.2652674 0.2709471 0.2944384 0.3022430 0.3793740 0.4032170 0.4205368 0.4875440 0.7689422 0.8146436 0.9129370 0.9151342 1.0098139 1.0341116 1.0769973 1.0802490 1.1639014 1.1998868 1.3933667 1.4546090 1.5008311 1.5171157 1.5793848 1.6405317 1.6875889 1.7250943 1.9586114 1.9636501 1.9899689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.00000 523 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696503 -3.5662622 -3.5641741 -3.5608348 -3.5568192 -3.5560698 -3.1242820 -3.1241919 -3.1238143 -3.1238036 -3.1233988 -3.1233704 -3.1232871 -3.1232837 -3.1225592 -3.1225390 -0.6089726 -0.5686669 0.0122654 0.0323361 0.0534846 0.1233521 0.1234097 0.1422479 0.2020831 0.2299527 0.2561784 0.2664302 0.2898766 0.3020554 0.3852138 0.4046320 0.4126079 0.4329437 0.7641122 0.8226651 0.8402557 0.9470680 0.9748308 1.0542350 1.1254030 1.1353299 1.1745433 1.3692791 1.4059316 1.4238053 1.5538103 1.5699263 1.6092188 1.6255132 1.7092277 1.7538751 1.8162018 1.8556949 1.9145914 1.9285034 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.538 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.06250 524 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696514 -3.5662625 -3.5641750 -3.5608349 -3.5568196 -3.5560716 -3.1242846 -3.1241994 -3.1238172 -3.1238119 -3.1234141 -3.1233879 -3.1232991 -3.1232889 -3.1225687 -3.1225416 -0.6086077 -0.5690168 0.0113331 0.0315468 0.0545465 0.1208874 0.1252647 0.1426302 0.2018610 0.2305271 0.2563964 0.2666044 0.2898714 0.3020098 0.3854043 0.4001887 0.4176838 0.4333885 0.7635915 0.8278840 0.8377109 0.9413865 0.9811663 1.0552238 1.1190085 1.1287685 1.1880420 1.3546919 1.3872073 1.4492559 1.5342706 1.5522375 1.6250221 1.6583277 1.6987217 1.7581485 1.8220093 1.8652227 1.9011586 1.9163758 1.9917207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1211.262 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 512.078 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.20833 0.33333 0.12500 525 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696514 -3.5662624 -3.5641741 -3.5608347 -3.5568185 -3.5560721 -3.1242945 -3.1241973 -3.1238124 -3.1238082 -3.1234052 -3.1233827 -3.1232949 -3.1232858 -3.1225650 -3.1225401 -0.6075296 -0.5700505 0.0086529 0.0297482 0.0573368 0.1177400 0.1265328 0.1436935 0.2012454 0.2321869 0.2570334 0.2670581 0.2898704 0.3018876 0.3860821 0.3942612 0.4239421 0.4362200 0.7637223 0.8271823 0.8448910 0.9337342 0.9872568 1.0601930 1.0996191 1.1290865 1.2080889 1.3183836 1.3802954 1.4553723 1.5129227 1.5405860 1.6398670 1.6959470 1.7086588 1.7607929 1.8440555 1.8488415 1.8925586 1.9106092 1.9649745 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1720.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1548.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 558.033 Mflops Seclr4(Backtransform (CPU)) : 0.010 410.926 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.18750 526 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696508 -3.5662612 -3.5641736 -3.5608349 -3.5568181 -3.5560709 -3.1242921 -3.1242083 -3.1238070 -3.1238049 -3.1233832 -3.1233773 -3.1232940 -3.1232723 -3.1225639 -3.1225389 -0.6057899 -0.5717243 0.0046555 0.0278036 0.0612290 0.1140115 0.1269935 0.1452092 0.2003652 0.2347281 0.2580071 0.2675145 0.2898696 0.3016764 0.3871195 0.3894177 0.4262013 0.4439649 0.7665169 0.8159662 0.8644468 0.9288564 0.9841906 1.0702321 1.0840188 1.1285321 1.2237320 1.2832229 1.3700737 1.4433009 1.4900694 1.5606932 1.6197346 1.7252589 1.7404926 1.7733127 1.8156648 1.8761925 1.8937440 1.9173586 1.9357141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.535 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.25000 527 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696512 -3.5662617 -3.5641746 -3.5608350 -3.5568194 -3.5560709 -3.1242753 -3.1242253 -3.1238224 -3.1238111 -3.1234141 -3.1233972 -3.1232924 -3.1232864 -3.1225630 -3.1225415 -0.6034791 -0.5739591 0.0000838 0.0261141 0.0658308 0.1098806 0.1265758 0.1468482 0.1993756 0.2378260 0.2591437 0.2676958 0.2898683 0.3014203 0.3841423 0.3900881 0.4263309 0.4541927 0.7712520 0.8054618 0.8841011 0.9243716 0.9795843 1.0700662 1.0836027 1.1219150 1.2325937 1.2621147 1.3433262 1.4463301 1.4803915 1.5593194 1.6054595 1.7269364 1.7390981 1.8136428 1.8290453 1.8701339 1.8927895 1.9238920 1.9533207 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 539.595 Mflops Seclr4(Backtransform (CPU)) : 0.010 423.261 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.31250 528 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696522 -3.5662631 -3.5641750 -3.5608346 -3.5568195 -3.5560721 -3.1242772 -3.1242265 -3.1238274 -3.1238181 -3.1234189 -3.1234073 -3.1233103 -3.1233015 -3.1225750 -3.1225502 -0.6007377 -0.5766257 -0.0042681 0.0247671 0.0708684 0.1055389 0.1254980 0.1483054 0.1984449 0.2411317 0.2602443 0.2674429 0.2898634 0.3011641 0.3803583 0.3927107 0.4261527 0.4644734 0.7730664 0.8018244 0.8970926 0.9179415 0.9861424 1.0610247 1.0895799 1.1075305 1.2238352 1.2726690 1.3106461 1.4484613 1.4961010 1.5375182 1.5806326 1.7224779 1.7462495 1.8070443 1.8451508 1.8866306 1.9024341 1.9494753 1.9930733 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.37500 529 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696517 -3.5662633 -3.5641747 -3.5608345 -3.5568194 -3.5560723 -3.1242820 -3.1242284 -3.1238338 -3.1238121 -3.1234189 -3.1233881 -3.1233088 -3.1232909 -3.1225797 -3.1225616 -0.5977977 -0.5795036 -0.0077757 0.0237765 0.0760158 0.1011641 0.1241944 0.1493973 0.1977089 0.2442105 0.2610434 0.2668886 0.2898561 0.3009772 0.3773360 0.3952209 0.4261757 0.4733344 0.7694222 0.8062367 0.8990975 0.9146052 1.0050142 1.0529894 1.0836368 1.0965239 1.2104995 1.2732040 1.3103297 1.4449016 1.5114213 1.5323322 1.5420377 1.7157346 1.7439343 1.7974021 1.8447261 1.9031942 1.9527880 1.9690235 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.43750 530 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696513 -3.5662637 -3.5641744 -3.5608352 -3.5568205 -3.5560719 -3.1242840 -3.1242320 -3.1238264 -3.1238078 -3.1234150 -3.1233909 -3.1233022 -3.1232994 -3.1225778 -3.1225589 -0.5951380 -0.5821222 -0.0100309 0.0231640 0.0806376 0.0971568 0.1231519 0.1500530 0.1972385 0.2465239 0.2613483 0.2663845 0.2898522 0.3008473 0.3753657 0.3969553 0.4263656 0.4794063 0.7654959 0.8109345 0.8996417 0.9118096 1.0268333 1.0464732 1.0721085 1.0909225 1.1985592 1.2563051 1.3427687 1.4396861 1.4954816 1.5013043 1.5744206 1.6847085 1.7430606 1.7876121 1.8808608 1.9115363 1.9620964 1.9821007 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.33333 0.50000 531 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696517 -3.5662638 -3.5641745 -3.5608359 -3.5568207 -3.5560726 -3.1242847 -3.1242328 -3.1238310 -3.1238224 -3.1234185 -3.1233976 -3.1233168 -3.1233016 -3.1225810 -3.1225704 -0.5938981 -0.5833480 -0.0108082 0.0229558 0.0828927 0.0951345 0.1227550 0.1502693 0.1970733 0.2474145 0.2613510 0.2662081 0.2898500 0.3008042 0.3746756 0.3975656 0.4264723 0.4815771 0.7640263 0.8124450 0.9033993 0.9074565 1.0395411 1.0411111 1.0698575 1.0857711 1.1931305 1.2506085 1.3619331 1.4333025 1.4847147 1.4902001 1.6006903 1.6589858 1.7453307 1.7822325 1.9142258 1.9222659 1.9423561 1.9642369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.538 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.00000 532 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694409 -3.5668474 -3.5636052 -3.5610513 -3.5567299 -3.5561564 -3.1242915 -3.1242104 -3.1238433 -3.1238198 -3.1234075 -3.1233781 -3.1232991 -3.1232885 -3.1225746 -3.1225429 -0.6017305 -0.5705282 0.0066491 0.0208373 0.0671053 0.1240932 0.1260244 0.1411950 0.2091868 0.2251386 0.2528657 0.2619020 0.2858788 0.3006217 0.3780341 0.3951925 0.4126623 0.4288967 0.7705803 0.8268729 0.8343019 0.9252159 0.9770233 1.0403175 1.1546224 1.1762793 1.1934939 1.3587669 1.4075010 1.4182065 1.5623336 1.5713738 1.6275613 1.6371176 1.7210752 1.7941807 1.8002387 1.8653706 1.8789833 1.8996555 1.9649199 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.053 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.06250 533 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694410 -3.5668473 -3.5636055 -3.5610507 -3.5567303 -3.5561578 -3.1242836 -3.1242111 -3.1238297 -3.1238197 -3.1234117 -3.1233919 -3.1233027 -3.1232903 -3.1225753 -3.1225501 -0.6014311 -0.5707808 0.0058474 0.0204231 0.0674908 0.1216797 0.1279738 0.1414774 0.2088896 0.2256676 0.2531089 0.2620132 0.2858835 0.3005108 0.3783991 0.3927297 0.4160305 0.4295800 0.7685512 0.8257975 0.8378545 0.9250304 0.9815342 1.0415540 1.1364236 1.1732329 1.2109852 1.3409126 1.4052066 1.4355219 1.5407777 1.5577566 1.6377366 1.6639087 1.7130124 1.7962811 1.8155840 1.8552619 1.8651490 1.9091064 1.9586082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.030 141.087 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.12500 534 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694426 -3.5668472 -3.5636066 -3.5610505 -3.5567292 -3.5561587 -3.1242992 -3.1242311 -3.1238302 -3.1238225 -3.1234204 -3.1233946 -3.1233025 -3.1232899 -3.1225704 -3.1225476 -0.6005484 -0.5715313 0.0035326 0.0193337 0.0687017 0.1180175 0.1301661 0.1422472 0.2080982 0.2271317 0.2538163 0.2622883 0.2858889 0.3002103 0.3795026 0.3881428 0.4225086 0.4322127 0.7655975 0.8157346 0.8539354 0.9248129 0.9897502 1.0472279 1.1089444 1.1652629 1.2334548 1.3137579 1.4010265 1.4513749 1.5239852 1.5304761 1.6332815 1.7080357 1.7237319 1.7934324 1.8228317 1.8333540 1.8739079 1.9290855 1.9454608 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 421.709 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.18750 535 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694422 -3.5668462 -3.5636057 -3.5610505 -3.5567305 -3.5561575 -3.1242856 -3.1242282 -3.1238416 -3.1238116 -3.1234225 -3.1234079 -3.1232931 -3.1232845 -3.1225721 -3.1225621 -0.5991283 -0.5727528 0.0000396 0.0178995 0.0708030 0.1139299 0.1315963 0.1433955 0.2070545 0.2292648 0.2548839 0.2625373 0.2859094 0.2997766 0.3813350 0.3836616 0.4271973 0.4387961 0.7653719 0.8030901 0.8747205 0.9239874 0.9932958 1.0605101 1.0858017 1.1500339 1.2478881 1.2934075 1.3909180 1.4485754 1.5019126 1.5393922 1.6063980 1.7319510 1.7479491 1.7880269 1.8263990 1.8333923 1.9072061 1.9179704 1.9619032 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1439.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 514.928 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.535 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.20833 0.37500 0.25000 536 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694427 -3.5668464 -3.5636049 -3.5610505 -3.5567293 -3.5561573 -3.1242768 -3.1242376 -3.1238294 -3.1238155 -3.1234077 -3.1233944 -3.1232980 -3.1232877 -3.1225691 -3.1225446 -0.5972505 -0.5743970 -0.0040424 0.0164016 0.0737387 0.1096852 0.1319279 0.1448056 0.2059679 0.2317701 0.2561311 0.2626023 0.2859229 0.2993199 0.3797025 0.3837968 0.4295530 0.4484091 0.7678972 0.7931300 0.8935759 0.9201617 0.9952549 1.0693923 1.0769405 1.1296509 1.2574416 1.2791052 1.3669626 1.4512328 1.4931522 1.5375091 1.5860254 1.7133161 1.7585162 1.8245636 1.8430076 1.8488377 1.8836360 1.9431569 1.9973528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.31250 537 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694426 -3.5668474 -3.5636054 -3.5610508 -3.5567303 -3.5561581 -3.1242795 -3.1242415 -3.1238334 -3.1238129 -3.1234135 -3.1234094 -3.1233050 -3.1233011 -3.1225777 -3.1225561 -0.5950356 -0.5763796 -0.0080176 0.0150295 0.0772977 0.1055102 0.1313131 0.1462057 0.2050048 0.2343204 0.2572847 0.2624346 0.2859294 0.2989159 0.3764629 0.3864147 0.4310319 0.4583767 0.7685686 0.7918501 0.9017594 0.9142206 1.0063217 1.0583480 1.0811355 1.1170920 1.2633421 1.2721275 1.3392179 1.4481725 1.5059529 1.5206685 1.5593090 1.7177475 1.7653136 1.8195775 1.8521804 1.8547011 1.9130789 1.9571933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.37500 538 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694423 -3.5668479 -3.5636053 -3.5610512 -3.5567313 -3.5561582 -3.1242820 -3.1242423 -3.1238302 -3.1238232 -3.1234195 -3.1234119 -3.1233056 -3.1232986 -3.1225827 -3.1225601 -0.5926742 -0.5785443 -0.0112846 0.0139253 0.0811347 0.1015844 0.1302596 0.1473252 0.2042656 0.2365959 0.2580621 0.2622081 0.2859365 0.2986300 0.3739997 0.3887411 0.4320617 0.4669812 0.7660626 0.7989145 0.8948924 0.9124472 1.0269700 1.0505857 1.0691198 1.1175038 1.2467079 1.2923412 1.3191342 1.4387145 1.4906436 1.5170163 1.5533334 1.7221575 1.7745874 1.8192721 1.8349779 1.8600193 1.9382116 1.9843571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.43750 539 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5694423 -3.5668475 -3.5636054 -3.5610506 -3.5567307 -3.5561583 -3.1242784 -3.1242366 -3.1238307 -3.1238243 -3.1234195 -3.1234034 -3.1233007 -3.1232963 -3.1225801 -3.1225615 -0.5905473 -0.5805395 -0.0134116 0.0132077 0.0846465 0.0982162 0.1293313 0.1480221 0.2038077 0.2382209 0.2583212 0.2621388 0.2859450 0.2984720 0.3724431 0.3903280 0.4327033 0.4728410 0.7644515 0.8058039 0.8908875 0.9062959 1.0400767 1.0462145 1.0704844 1.1118661 1.2305662 1.3080703 1.3188363 1.4259853 1.4746838 1.4876573 1.5915617 1.6981502 1.7819132 1.8282250 1.8485204 1.8627090 1.9322668 1.9563990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.37500 0.50000 540 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5694424 -3.5668471 -3.5636055 -3.5610511 -3.5567311 -3.5561590 -3.1242786 -3.1242352 -3.1238312 -3.1238235 -3.1234221 -3.1234029 -3.1233159 -3.1232957 -3.1225817 -3.1225737 -0.5895562 -0.5814846 -0.0141485 0.0129580 0.0863499 0.0966002 0.1289655 0.1482557 0.2036528 0.2388180 0.2583249 0.2621568 0.2859482 0.2984147 0.3719086 0.3908857 0.4329275 0.4749207 0.7641089 0.8081588 0.8941178 0.8989631 1.0397648 1.0444236 1.0869043 1.0997075 1.2239458 1.3057641 1.3327955 1.4163239 1.4686375 1.4772269 1.6163695 1.6761826 1.7838351 1.8265299 1.8629477 1.8848991 1.9146011 1.9309258 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1341.577 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.570 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.41667 0.00000 541 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691590 -3.5674033 -3.5630635 -3.5613363 -3.5566358 -3.5562488 -3.1242855 -3.1242256 -3.1238466 -3.1238224 -3.1234140 -3.1233978 -3.1232935 -3.1232890 -3.1225777 -3.1225382 -0.5946827 -0.5733890 0.0026153 0.0116215 0.0809908 0.1213184 0.1287875 0.1397992 0.2152772 0.2224638 0.2509795 0.2577057 0.2835239 0.2973217 0.3731945 0.3869955 0.4140229 0.4250308 0.7780150 0.8199119 0.8402145 0.9045626 0.9829068 1.0269451 1.1776813 1.2059220 1.2150300 1.3237110 1.4314163 1.4435843 1.5607585 1.5781644 1.6281663 1.6546056 1.7133674 1.7390378 1.7924064 1.8399713 1.9153777 1.9433448 1.9516964 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.854 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.41667 0.06250 542 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691585 -3.5674036 -3.5630629 -3.5613363 -3.5566365 -3.5562480 -3.1242845 -3.1242367 -3.1238439 -3.1238222 -3.1234110 -3.1234005 -3.1232968 -3.1232902 -3.1225654 -3.1225529 -0.5944588 -0.5735416 0.0019216 0.0112537 0.0809939 0.1196692 0.1301048 0.1401114 0.2149047 0.2229141 0.2512239 0.2578048 0.2835295 0.2971872 0.3735663 0.3855789 0.4165430 0.4260424 0.7745846 0.8149221 0.8475975 0.9082309 0.9861516 1.0281998 1.1546147 1.1993936 1.2344606 1.3210433 1.4357760 1.4449195 1.5429337 1.5651793 1.6332556 1.6781608 1.7009356 1.7476655 1.8084528 1.8215658 1.9040190 1.9430120 1.9659511 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1356.428 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 556.483 Mflops Seclr4(Backtransform (CPU)) : 0.030 141.605 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.20833 0.41667 0.12500 543 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691582 -3.5674032 -3.5630634 -3.5613365 -3.5566362 -3.5562495 -3.1242970 -3.1242366 -3.1238460 -3.1238181 -3.1234264 -3.1233929 -3.1233012 -3.1232966 -3.1225876 -3.1225562 -0.5938003 -0.5739962 -0.0000787 0.0102368 0.0811676 0.1162250 0.1325567 0.1408628 0.2140117 0.2240592 0.2519018 0.2580450 0.2835472 0.2968175 0.3746368 0.3824902 0.4224731 0.4291813 0.7686803 0.8032784 0.8652743 0.9151790 0.9942667 1.0334231 1.1214201 1.1780094 1.2597052 1.3174675 1.4290832 1.4590880 1.5221580 1.5401515 1.6203512 1.6943342 1.7237065 1.7621690 1.7846840 1.8452675 1.8920771 1.9436112 1.9903519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1496.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 548.555 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.142 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.20833 0.41667 0.18750 544 MATRIX SIZE 548 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691586 -3.5674036 -3.5630643 -3.5613370 -3.5566370 -3.5562493 -3.1242813 -3.1242477 -3.1238502 -3.1238370 -3.1234303 -3.1234218 -3.1233040 -3.1232986 -3.1225774 -3.1225718 -0.5927465 -0.5747447 -0.0031046 0.0087776 0.0818276 0.1122719 0.1347443 0.1418297 0.2129321 0.2255740 0.2529281 0.2582978 0.2835783 0.2963168 0.3762446 0.3792554 0.4284239 0.4353354 0.7653082 0.7908757 0.8858819 0.9196062 1.0026669 1.0460945 1.0919005 1.1491988 1.2746940 1.3147918 1.4163708 1.4648348 1.5162035 1.5243633 1.5902364 1.6981961 1.7216196 1.7776430 1.8012112 1.8829214 1.8969472 1.9414456 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1798.651 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1798.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 553.431 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.612 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.41667 0.25000 545 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691596 -3.5674031 -3.5630641 -3.5613369 -3.5566358 -3.5562488 -3.1242806 -3.1242506 -3.1238496 -3.1238331 -3.1234194 -3.1234095 -3.1232973 -3.1232968 -3.1225741 -3.1225514 -0.5913636 -0.5757668 -0.0066695 0.0071175 0.0831589 0.1083288 0.1359205 0.1430342 0.2118976 0.2272385 0.2541298 0.2584708 0.2836116 0.2958262 0.3761207 0.3785540 0.4326547 0.4441726 0.7654078 0.7823076 0.9026286 0.9181472 1.0115593 1.0636614 1.0698904 1.1219189 1.2803093 1.3070116 1.3983805 1.4686965 1.5055711 1.5206941 1.5667965 1.6922883 1.7105962 1.7776635 1.8643862 1.8881074 1.9234475 1.9520881 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.41667 0.31250 546 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691596 -3.5674029 -3.5630631 -3.5613364 -3.5566363 -3.5562494 -3.1242748 -3.1242463 -3.1238263 -3.1238209 -3.1234137 -3.1234102 -3.1233089 -3.1232912 -3.1225627 -3.1225572 -0.5897481 -0.5770216 -0.0101900 0.0054906 0.0851122 0.1046737 0.1359768 0.1443697 0.2110274 0.2288615 0.2552484 0.2585427 0.2836443 0.2954119 0.3739132 0.3806076 0.4357855 0.4532799 0.7657561 0.7824608 0.9057037 0.9135189 1.0274373 1.0558877 1.0682371 1.1136490 1.2825448 1.2913438 1.3813991 1.4600241 1.4952594 1.5220120 1.5485407 1.6970410 1.7174743 1.7729201 1.8865604 1.8981902 1.9375231 1.9880588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.789 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.41667 0.37500 547 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691593 -3.5674037 -3.5630635 -3.5613362 -3.5566372 -3.5562497 -3.1242755 -3.1242485 -3.1238297 -3.1238251 -3.1234199 -3.1234194 -3.1233034 -3.1232968 -3.1225783 -3.1225601 -0.5880449 -0.5784190 -0.0131234 0.0041231 0.0874436 0.1014524 0.1354110 0.1454991 0.2103757 0.2302457 0.2560209 0.2586289 0.2836603 0.2951397 0.3722587 0.3824592 0.4379709 0.4609843 0.7657627 0.7904104 0.8937803 0.9096770 1.0435083 1.0491593 1.0628435 1.1241651 1.2703518 1.2879804 1.3702503 1.4394971 1.4755759 1.5120980 1.5645926 1.7021152 1.7335322 1.7775509 1.8654537 1.8954826 1.9711062 1.9752470 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.41667 0.43750 548 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5691598 -3.5674034 -3.5630637 -3.5613362 -3.5566372 -3.5562506 -3.1242748 -3.1242481 -3.1238303 -3.1238262 -3.1234225 -3.1234189 -3.1233112 -3.1233007 -3.1225808 -3.1225742 -0.5865264 -0.5797331 -0.0150536 0.0032116 0.0896985 0.0988471 0.1347987 0.1462152 0.2099777 0.2311921 0.2563278 0.2588161 0.2836726 0.2949872 0.3712487 0.3837260 0.4392470 0.4661089 0.7673696 0.7988416 0.8854002 0.8995366 1.0399968 1.0435477 1.0864582 1.1265268 1.2534324 1.2970172 1.3644612 1.4159417 1.4641968 1.4940032 1.5985513 1.6886949 1.7475676 1.8031977 1.8464641 1.8984876 1.9289935 1.9624013 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.41667 0.50000 549 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5691594 -3.5674030 -3.5630637 -3.5613361 -3.5566374 -3.5562505 -3.1242720 -3.1242411 -3.1238297 -3.1238267 -3.1234233 -3.1234102 -3.1233148 -3.1232991 -3.1225816 -3.1225763 -0.5858220 -0.5803651 -0.0157249 0.0028922 0.0908300 0.0976375 0.1345463 0.1464570 0.2098454 0.2315317 0.2563835 0.2589221 0.2836788 0.2949363 0.3709089 0.3841725 0.4396678 0.4679016 0.7685414 0.8021802 0.8861068 0.8907372 1.0380282 1.0412031 1.1094735 1.1147305 1.2470283 1.3030519 1.3627010 1.4041218 1.4608893 1.4873543 1.6180343 1.6758475 1.7523291 1.8148670 1.8601329 1.8799565 1.9099957 1.9574956 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.121 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.45833 0.00000 550 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5688075 -3.5679217 -3.5625571 -3.5616863 -3.5565391 -3.5563444 -3.1242787 -3.1242583 -3.1238480 -3.1238223 -3.1234305 -3.1234011 -3.1232931 -3.1232896 -3.1225748 -3.1225456 -0.5881073 -0.5773066 0.0007675 0.0051214 0.0942560 0.1151806 0.1316894 0.1375521 0.2193416 0.2215422 0.2506407 0.2542270 0.2838411 0.2923175 0.3722300 0.3800759 0.4160265 0.4215395 0.7868425 0.8084650 0.8526390 0.8853291 0.9916674 1.0142564 1.1998279 1.2128816 1.2392628 1.2898291 1.4689699 1.4823200 1.5419624 1.5872328 1.6039788 1.6753779 1.6837378 1.7171064 1.7760066 1.8076350 1.9440057 1.9637888 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 550.390 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.45833 0.06250 551 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5688067 -3.5679209 -3.5625571 -3.5616862 -3.5565394 -3.5563440 -3.1242784 -3.1242458 -3.1238385 -3.1238178 -3.1234077 -3.1234054 -3.1232972 -3.1232900 -3.1225643 -3.1225559 -0.5879680 -0.5773580 0.0001763 0.0047111 0.0939171 0.1140893 0.1325708 0.1380086 0.2190027 0.2218319 0.2508502 0.2543436 0.2838409 0.2922192 0.3723904 0.3793289 0.4180679 0.4228970 0.7823172 0.8030346 0.8604090 0.8914031 0.9940686 1.0157110 1.1733120 1.2012735 1.2585316 1.3007434 1.4682325 1.4819920 1.5290501 1.5879985 1.5931026 1.6677328 1.6997693 1.7313831 1.7797218 1.7929151 1.9471318 1.9630466 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 586.563 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.45833 0.12500 552 MATRIX SIZE 546 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5688061 -3.5679213 -3.5625574 -3.5616869 -3.5565396 -3.5563445 -3.1242712 -3.1242437 -3.1238491 -3.1238334 -3.1234301 -3.1234067 -3.1233007 -3.1232979 -3.1225820 -3.1225607 -0.5875606 -0.5775151 -0.0015248 0.0035464 0.0931503 0.1114452 0.1346303 0.1390923 0.2182723 0.2224205 0.2514252 0.2546578 0.2838471 0.2919523 0.3728786 0.3776005 0.4233400 0.4267590 0.7738935 0.7915350 0.8779371 0.9038249 1.0011496 1.0210256 1.1366474 1.1694440 1.2853079 1.3171363 1.4586437 1.4893365 1.5092104 1.5661086 1.5905404 1.6451286 1.7284079 1.7508804 1.7637028 1.8143379 1.9473805 1.9717946 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.45833 0.18750 553 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5688060 -3.5679211 -3.5625576 -3.5616867 -3.5565389 -3.5563441 -3.1242689 -3.1242532 -3.1238361 -3.1238275 -3.1234079 -3.1233953 -3.1232992 -3.1232934 -3.1225696 -3.1225612 -0.5869160 -0.5777838 -0.0040917 0.0018130 0.0924558 0.1082539 0.1368795 0.1403399 0.2174709 0.2230922 0.2523047 0.2550778 0.2838551 0.2916107 0.3736764 0.3757495 0.4297571 0.4329850 0.7675408 0.7804739 0.8967472 0.9140333 1.0119982 1.0329942 1.1025096 1.1345132 1.3009216 1.3251274 1.4472327 1.4873391 1.5116670 1.5426413 1.5726696 1.6353481 1.7074739 1.7368807 1.8200544 1.8686133 1.9457775 1.9814760 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.45833 0.25000 554 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5688060 -3.5679212 -3.5625573 -3.5616872 -3.5565400 -3.5563434 -3.1242690 -3.1242542 -3.1238396 -3.1238291 -3.1234134 -3.1234037 -3.1233029 -3.1232950 -3.1225812 -3.1225525 -0.5860840 -0.5781723 -0.0071318 -0.0002257 0.0921989 0.1051564 0.1385293 0.1415845 0.2167270 0.2237786 0.2533143 0.2555015 0.2838643 0.2912697 0.3739224 0.3750322 0.4355178 0.4409517 0.7652169 0.7737438 0.9097405 0.9167592 1.0269891 1.0513085 1.0749237 1.1044982 1.3029945 1.3196893 1.4374812 1.4866930 1.5093236 1.5240217 1.5559257 1.6377547 1.6865966 1.7289338 1.8880518 1.9321431 1.9459370 1.9755078 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.45833 0.31250 555 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5688068 -3.5679209 -3.5625583 -3.5616866 -3.5565387 -3.5563442 -3.1242761 -3.1242543 -3.1238415 -3.1238274 -3.1234270 -3.1234023 -3.1232993 -3.1232918 -3.1225596 -3.1225543 -0.5851329 -0.5786792 -0.0101621 -0.0022676 0.0924891 0.1024556 0.1392295 0.1428262 0.2161173 0.2244286 0.2542851 0.2558906 0.2838735 0.2910025 0.3728815 0.3761661 0.4402937 0.4488210 0.7657109 0.7744748 0.9089878 0.9132506 1.0476757 1.0560738 1.0600637 1.0970054 1.2963545 1.3041875 1.4259388 1.4684363 1.4937051 1.5276500 1.5520194 1.6421166 1.6907768 1.7258270 1.9258332 1.9556327 1.9650839 1.9971267 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.139 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.45833 0.37500 556 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5688075 -3.5679212 -3.5625580 -3.5616866 -3.5565403 -3.5563449 -3.1242767 -3.1242557 -3.1238419 -3.1238308 -3.1234320 -3.1234155 -3.1232984 -3.1232966 -3.1225798 -3.1225658 -0.5841559 -0.5792790 -0.0127137 -0.0040027 0.0932146 0.1002583 0.1392945 0.1438311 0.2156732 0.2249779 0.2550023 0.2562445 0.2838769 0.2908154 0.3721547 0.3772848 0.4438022 0.4552246 0.7686055 0.7817874 0.8959057 0.9053621 1.0450893 1.0471022 1.0778463 1.1157083 1.2818977 1.2908750 1.4102656 1.4360665 1.4858012 1.5314792 1.5618051 1.6413143 1.7127068 1.7379977 1.8893350 1.9444546 1.9636268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.709 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.45833 0.43750 557 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5688078 -3.5679210 -3.5625579 -3.5616864 -3.5565406 -3.5563458 -3.1242748 -3.1242514 -3.1238394 -3.1238265 -3.1234233 -3.1234128 -3.1233114 -3.1233031 -3.1225827 -3.1225788 -0.5833081 -0.5798744 -0.0144054 -0.0051645 0.0941134 0.0986210 0.1391457 0.1444447 0.2154048 0.2253479 0.2553759 0.2565586 0.2838826 0.2907157 0.3717568 0.3780844 0.4458944 0.4593428 0.7734600 0.7904777 0.8840966 0.8925059 1.0391975 1.0407742 1.1056142 1.1298619 1.2659381 1.2844504 1.3962551 1.4086580 1.4868160 1.5218489 1.5844585 1.6326533 1.7357517 1.7688175 1.8534432 1.8953952 1.9676757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 571.127 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.955 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.45833 0.50000 558 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5688083 -3.5679217 -3.5625580 -3.5616879 -3.5565408 -3.5563460 -3.1242769 -3.1242666 -3.1238459 -3.1238373 -3.1234417 -3.1234211 -3.1233115 -3.1233066 -3.1225848 -3.1225817 -0.5829231 -0.5801716 -0.0149969 -0.0055736 0.0946186 0.0978975 0.1390610 0.1446459 0.2153070 0.2254771 0.2554785 0.2566852 0.2838785 0.2906871 0.3716297 0.3783747 0.4465804 0.4607561 0.7761403 0.7944432 0.8812169 0.8841612 1.0374169 1.0388911 1.1255804 1.1267733 1.2596943 1.2822591 1.3910759 1.3973379 1.4891555 1.5164783 1.5977789 1.6243240 1.7496664 1.7873896 1.8456386 1.8600284 1.9701571 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 670.788 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.103 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.50000 0.00000 559 MATRIX SIZE 544 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5683916 -3.5683916 -3.5620961 -3.5620961 -3.5564404 -3.5564404 -3.1242719 -3.1242719 -3.1238480 -3.1238480 -3.1234115 -3.1234115 -3.1232894 -3.1232894 -3.1225446 -3.1225446 -0.5822510 -0.5822510 0.0015212 0.0015212 0.1059579 0.1059579 0.1346928 0.1346928 0.2210803 0.2210803 0.2517902 0.2517902 0.2871494 0.2871494 0.3748619 0.3748619 0.4185408 0.4185408 0.7971197 0.7971197 0.8678812 0.8678812 1.0023616 1.0023616 1.2126427 1.2126427 1.2608506 1.2608506 1.5139198 1.5139198 1.5275375 1.5275375 1.6405434 1.6405434 1.7004359 1.7004359 1.7829421 1.7829421 1.9583930 1.9583930 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 657.662 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.50000 0.06250 560 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5683922 -3.5683922 -3.5620955 -3.5620955 -3.5564416 -3.5564416 -3.1242670 -3.1242670 -3.1238321 -3.1238321 -3.1234193 -3.1234193 -3.1232923 -3.1232923 -3.1225593 -3.1225593 -0.5822046 -0.5822046 0.0010268 0.0010268 0.1052639 0.1052639 0.1353281 0.1353281 0.2210269 0.2210269 0.2519417 0.2519417 0.2871142 0.2871142 0.3746340 0.3746340 0.4202162 0.4202162 0.7918960 0.7918960 0.8752291 0.8752291 1.0041933 1.0041933 1.1901845 1.1901845 1.2799725 1.2799725 1.5042222 1.5042222 1.5315354 1.5315354 1.6273268 1.6273268 1.7216824 1.7216824 1.7728529 1.7728529 1.9675036 1.9675036 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 678.214 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.50000 0.12500 561 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5683917 -3.5683917 -3.5620960 -3.5620960 -3.5564419 -3.5564419 -3.1242624 -3.1242624 -3.1238252 -3.1238252 -3.1234052 -3.1234052 -3.1233044 -3.1233044 -3.1225764 -3.1225764 -0.5820713 -0.5820713 -0.0003851 -0.0003851 0.1035558 0.1035558 0.1368807 0.1368807 0.2208818 0.2208818 0.2523873 0.2523873 0.2870134 0.2870134 0.3741246 0.3741246 0.4248089 0.4248089 0.7815569 0.7815569 0.8911013 0.8911013 1.0102034 1.0102034 1.1534986 1.1534986 1.3052822 1.3052822 1.4877917 1.4877917 1.5368621 1.5368621 1.6044351 1.6044351 1.7326193 1.7326193 1.7852126 1.7852126 1.9817102 1.9817102 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 643.313 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.50000 0.18750 562 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5683915 -3.5683915 -3.5620955 -3.5620955 -3.5564409 -3.5564409 -3.1242608 -3.1242608 -3.1238256 -3.1238256 -3.1233979 -3.1233979 -3.1232937 -3.1232937 -3.1225644 -3.1225644 -0.5818712 -0.5818712 -0.0025103 -0.0025103 0.1015381 0.1015381 0.1386829 0.1386829 0.2206954 0.2206954 0.2530399 0.2530399 0.2868934 0.2868934 0.3736814 0.3736814 0.4312282 0.4312282 0.7725836 0.7725836 0.9063701 0.9063701 1.0218165 1.0218165 1.1173629 1.1173629 1.3189854 1.3189854 1.4766879 1.4766879 1.5375127 1.5375127 1.5836962 1.5836962 1.7108178 1.7108178 1.8434811 1.8434811 1.9895454 1.9895454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 643.313 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.20833 0.50000 0.25000 563 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5683911 -3.5683911 -3.5620959 -3.5620959 -3.5564409 -3.5564409 -3.1242593 -3.1242593 -3.1238281 -3.1238281 -3.1234044 -3.1234044 -3.1233000 -3.1233000 -3.1225522 -3.1225522 -0.5816349 -0.5816349 -0.0050302 -0.0050302 0.0997466 0.0997466 0.1402244 0.1402244 0.2205290 0.2205290 0.2537756 0.2537756 0.2867704 0.2867704 0.3734928 0.3734928 0.4382058 0.4382058 0.7679614 0.7679614 0.9143426 0.9143426 1.0398803 1.0398803 1.0869555 1.0869555 1.3171779 1.3171779 1.4715750 1.4715750 1.5237315 1.5237315 1.5798257 1.5798257 1.6955924 1.6955924 1.9116384 1.9116384 1.9885439 1.9885439 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 684.818 Mflops Seclr4(Backtransform (CPU)) : 0.040 102.817 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.50000 0.31250 564 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5683914 -3.5683914 -3.5620965 -3.5620965 -3.5564411 -3.5564411 -3.1242637 -3.1242637 -3.1238406 -3.1238406 -3.1234140 -3.1234140 -3.1232949 -3.1232949 -3.1225588 -3.1225588 -0.5813981 -0.5813981 -0.0075572 -0.0075572 0.0984175 0.0984175 0.1413106 0.1413106 0.2204047 0.2204047 0.2544809 0.2544809 0.2866755 0.2866755 0.3735736 0.3735736 0.4445887 0.4445887 0.7686976 0.7686976 0.9117116 0.9117116 1.0538062 1.0538062 1.0754215 1.0754215 1.3048847 1.3048847 1.4547838 1.4547838 1.5169999 1.5169999 1.5837266 1.5837266 1.6957883 1.6957883 1.9593824 1.9593824 1.9886984 1.9886984 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5425.711 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 657.662 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.50000 0.37500 565 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5683923 -3.5683923 -3.5620973 -3.5620973 -3.5564430 -3.5564430 -3.1242720 -3.1242720 -3.1238432 -3.1238432 -3.1234335 -3.1234335 -3.1233078 -3.1233078 -3.1225809 -3.1225809 -0.5811976 -0.5811976 -0.0097013 -0.0097013 0.0975731 0.0975731 0.1419503 0.1419503 0.2203330 0.2203330 0.2550492 0.2550492 0.2866030 0.2866030 0.3738002 0.3738002 0.4495331 0.4495331 0.7741890 0.7741890 0.9002664 0.9002664 1.0451862 1.0451862 1.0983277 1.0983277 1.2890613 1.2890613 1.4265695 1.4265695 1.5255711 1.5255711 1.5811971 1.5811971 1.7148770 1.7148770 1.9169628 1.9169628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 638.319 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.50000 0.43750 566 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5683927 -3.5683927 -3.5620969 -3.5620969 -3.5564431 -3.5564431 -3.1242719 -3.1242719 -3.1238422 -3.1238422 -3.1234303 -3.1234303 -3.1233091 -3.1233091 -3.1225831 -3.1225831 -0.5810631 -0.5810631 -0.0111315 -0.0111315 0.0971282 0.0971282 0.1422623 0.1422623 0.2203006 0.2203006 0.2554252 0.2554252 0.2865702 0.2865702 0.3740263 0.3740263 0.4525969 0.4525969 0.7815972 0.7815972 0.8868258 0.8868258 1.0393889 1.0393889 1.1216074 1.1216074 1.2748803 1.2748803 1.4037518 1.4037518 1.5376804 1.5376804 1.5726036 1.5726036 1.7459223 1.7459223 1.8710794 1.8710794 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 678.214 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.152 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.20833 0.50000 0.50000 567 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5683935 -3.5683935 -3.5620967 -3.5620967 -3.5564433 -3.5564433 -3.1242708 -3.1242708 -3.1238443 -3.1238443 -3.1234256 -3.1234256 -3.1233103 -3.1233103 -3.1225842 -3.1225842 -0.5810158 -0.5810158 -0.0116333 -0.0116333 0.0969914 0.0969914 0.1423518 0.1423518 0.2202941 0.2202941 0.2555531 0.2555531 0.2865581 0.2865581 0.3741122 0.3741122 0.4536240 0.4536240 0.7853385 0.7853385 0.8806284 0.8806284 1.0377251 1.0377251 1.1315298 1.1315298 1.2686396 1.2686396 1.3951872 1.3951872 1.5450202 1.5450202 1.5662006 1.5662006 1.7667155 1.7667155 1.8456018 1.8456018 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.00000 568 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5699466 -3.5656758 -3.5647460 -3.5605333 -3.5569179 -3.5559790 -3.1242749 -3.1241879 -3.1238105 -3.1237829 -3.1234318 -3.1233624 -3.1232966 -3.1232901 -3.1225824 -3.1225516 -0.6169886 -0.5668541 0.0179749 0.0400165 0.0476306 0.1205778 0.1214867 0.1441866 0.1931495 0.2372682 0.2578543 0.2706961 0.2960719 0.3025450 0.3944487 0.4135273 0.4253248 0.4257591 0.7527284 0.8139155 0.8421459 0.9719604 1.0081685 1.0351539 1.1007289 1.1175356 1.1228440 1.3488686 1.4772756 1.4955183 1.5303024 1.5482884 1.5961080 1.6085333 1.6224776 1.7132960 1.7310283 1.9740139 1.9979561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.030 132.662 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.06250 569 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699464 -3.5656759 -3.5647450 -3.5605339 -3.5569184 -3.5559761 -3.1242752 -3.1241898 -3.1238126 -3.1237822 -3.1234125 -3.1233812 -3.1232925 -3.1232856 -3.1225602 -3.1225221 -0.6165573 -0.5673142 0.0170239 0.0397821 0.0482996 0.1204670 0.1208394 0.1447294 0.1929895 0.2379955 0.2580189 0.2710695 0.2960694 0.3025417 0.3940888 0.4101351 0.4242092 0.4308131 0.7549490 0.8178158 0.8401079 0.9656829 1.0096166 1.0353460 1.1011132 1.1042547 1.1410954 1.3443718 1.4481044 1.4701133 1.5526419 1.5629094 1.5879581 1.6218519 1.6412911 1.7251709 1.7290031 1.9430746 1.9437948 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 549.441 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.365 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.12500 570 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699459 -3.5656756 -3.5647448 -3.5605357 -3.5569183 -3.5559756 -3.1242729 -3.1241940 -3.1238199 -3.1238050 -3.1233953 -3.1233733 -3.1232827 -3.1232746 -3.1225610 -3.1225514 -0.6152815 -0.5686713 0.0143311 0.0392370 0.0502770 0.1188993 0.1200714 0.1461787 0.1925153 0.2401358 0.2584486 0.2720267 0.2960615 0.3025406 0.3928777 0.4056406 0.4212571 0.4402260 0.7612754 0.8290982 0.8341611 0.9547662 1.0038213 1.0358961 1.1008837 1.1022453 1.1605755 1.3295113 1.4015538 1.4420133 1.5491333 1.5663278 1.6245506 1.6382670 1.6808498 1.7321656 1.7538404 1.8881874 1.8928721 1.9884781 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.18750 571 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699466 -3.5656753 -3.5647453 -3.5605358 -3.5569179 -3.5559769 -3.1242751 -3.1241964 -3.1238183 -3.1238062 -3.1234023 -3.1233740 -3.1232856 -3.1232769 -3.1225668 -3.1225511 -0.6132181 -0.5708595 0.0104088 0.0386517 0.0534831 0.1157354 0.1193192 0.1480818 0.1917898 0.2435032 0.2591242 0.2731526 0.2960480 0.3025562 0.3906101 0.4030430 0.4174948 0.4507812 0.7705042 0.8253395 0.8465951 0.9453137 0.9888264 1.0367377 1.1041229 1.1047001 1.1767117 1.3051111 1.3535533 1.4356062 1.5387928 1.5591434 1.6486299 1.6722404 1.6938983 1.7721566 1.7899435 1.8367079 1.8563146 1.9484307 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 535 2 allocate phsc 0.0 MB dimensions 535 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1531.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 537.300 Mflops Seclr4(Backtransform (CPU)) : 0.030 133.572 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.25000 572 MATRIX SIZE 535 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699455 -3.5656744 -3.5647455 -3.5605358 -3.5569170 -3.5559753 -3.1242757 -3.1241961 -3.1238101 -3.1238015 -3.1233805 -3.1233711 -3.1232812 -3.1232713 -3.1225605 -3.1225261 -0.6104662 -0.5737590 0.0060005 0.0381818 0.0577804 0.1114846 0.1182841 0.1499535 0.1909212 0.2477777 0.2599779 0.2738827 0.2960334 0.3025810 0.3872041 0.4027567 0.4140921 0.4614736 0.7795897 0.8167933 0.8685385 0.9359127 0.9756335 1.0377442 1.1042745 1.1068352 1.1828645 1.2876387 1.3066863 1.4505217 1.5331527 1.5489391 1.6452873 1.6846939 1.6956442 1.7995587 1.8219535 1.8360508 1.8543548 1.9232378 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.31250 573 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699454 -3.5656778 -3.5647458 -3.5605370 -3.5569200 -3.5559754 -3.1242828 -3.1242123 -3.1238319 -3.1238156 -3.1233951 -3.1233948 -3.1233161 -3.1233030 -3.1225810 -3.1225398 -0.6071874 -0.5771883 0.0018340 0.0378439 0.0629458 0.1063540 0.1171453 0.1514687 0.1900314 0.2525243 0.2608571 0.2736944 0.2960049 0.3025872 0.3830827 0.4043664 0.4116518 0.4714567 0.7821557 0.8146089 0.8925520 0.9243938 0.9721751 1.0387274 1.0975717 1.1106902 1.1657851 1.2625058 1.2990216 1.4793702 1.5287778 1.5410940 1.6247455 1.6587462 1.6932195 1.7646769 1.8530552 1.8927708 1.9072254 1.9309321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1341.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 523.542 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.37500 574 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699454 -3.5656779 -3.5647462 -3.5605370 -3.5569192 -3.5559769 -3.1242830 -3.1242138 -3.1238323 -3.1238185 -3.1234158 -3.1233897 -3.1233100 -3.1232992 -3.1225762 -3.1225566 -0.6036548 -0.5808491 -0.0015118 0.0376222 0.0686152 0.1007055 0.1161321 0.1525242 0.1893025 0.2574035 0.2616365 0.2723502 0.2959866 0.3026220 0.3791614 0.4069154 0.4101824 0.4797995 0.7772373 0.8187606 0.9149660 0.9153822 0.9767702 1.0394896 1.0888893 1.1163271 1.1356088 1.2230114 1.3317795 1.5119933 1.5229405 1.5364993 1.5954639 1.6381793 1.6781155 1.7211256 1.8987358 1.9401603 1.9631349 1.9800370 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 580.141 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.43750 575 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699452 -3.5656780 -3.5647461 -3.5605369 -3.5569193 -3.5559771 -3.1242825 -3.1242145 -3.1238311 -3.1238174 -3.1234169 -3.1233861 -3.1233129 -3.1233007 -3.1225779 -3.1225584 -0.6004502 -0.5841398 -0.0036588 0.0374953 0.0739976 0.0953353 0.1154374 0.1531263 0.1888260 0.2620513 0.2621817 0.2698708 0.2959741 0.3026479 0.3763991 0.4091438 0.4094290 0.4854389 0.7718968 0.8219992 0.9108177 0.9325526 0.9843182 1.0398945 1.0832400 1.1079643 1.1240552 1.1918268 1.3700909 1.4924684 1.5345349 1.5575367 1.5778598 1.6264620 1.6650328 1.6759365 1.9487128 1.9862990 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 576.744 Mflops Seclr4(Backtransform (CPU)) : 0.030 127.838 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.25000 0.50000 576 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5699436 -3.5656779 -3.5647446 -3.5605358 -3.5569186 -3.5559754 -3.1242725 -3.1242040 -3.1238123 -3.1238105 -3.1234010 -3.1233701 -3.1232974 -3.1232761 -3.1225768 -3.1225412 -0.5989577 -0.5856625 -0.0043933 0.0374555 0.0767211 0.0926238 0.1151937 0.1533253 0.1886677 0.2623883 0.2656126 0.2670412 0.2959751 0.3026777 0.3754179 0.4092042 0.4100246 0.4874537 0.7698114 0.8228412 0.9100683 0.9390859 0.9883025 1.0399983 1.0831776 1.0946272 1.1293401 1.1780068 1.3925330 1.4730654 1.5340780 1.5715661 1.5852148 1.6220498 1.6487989 1.6601141 1.9804549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.00000 577 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699741 -3.5662939 -3.5641436 -3.5605214 -3.5568507 -3.5560392 -3.1242722 -3.1241875 -3.1238121 -3.1238085 -3.1234275 -3.1233739 -3.1232938 -3.1232926 -3.1225621 -3.1225421 -0.6105041 -0.5667595 0.0115383 0.0354394 0.0506662 0.1247647 0.1259396 0.1438377 0.1989756 0.2300987 0.2513670 0.2657582 0.2926274 0.3026429 0.3926202 0.4062275 0.4115622 0.4233199 0.7528192 0.8093882 0.8351128 0.9481921 1.0166009 1.0796553 1.1029505 1.1289399 1.1461962 1.3544981 1.4677423 1.4765470 1.5488197 1.5516381 1.6022322 1.6259308 1.6747338 1.7278326 1.7704273 1.9296849 1.9523018 1.9758186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 576.744 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.06250 578 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699738 -3.5662936 -3.5641434 -3.5605215 -3.5568508 -3.5560398 -3.1242613 -3.1241906 -3.1238150 -3.1238083 -3.1234130 -3.1233783 -3.1232923 -3.1232783 -3.1225643 -3.1225249 -0.6101168 -0.5671492 0.0108349 0.0358827 0.0503431 0.1237035 0.1261660 0.1442751 0.1987256 0.2308764 0.2515605 0.2660595 0.2926298 0.3026377 0.3921253 0.4024759 0.4139345 0.4256842 0.7550254 0.8136334 0.8316445 0.9469981 1.0189776 1.0775728 1.0979288 1.1213165 1.1611798 1.3495522 1.4325011 1.4774531 1.5438337 1.5733348 1.6055557 1.6423502 1.6784188 1.7286796 1.7794912 1.9011730 1.9406763 1.9664313 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.12500 579 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699740 -3.5662941 -3.5641441 -3.5605222 -3.5568512 -3.5560405 -3.1242715 -3.1242043 -3.1238243 -3.1238103 -3.1234142 -3.1234052 -3.1232907 -3.1232869 -3.1225619 -3.1225556 -0.6089725 -0.5683028 0.0087905 0.0370215 0.0498198 0.1211469 0.1261062 0.1454807 0.1980249 0.2331201 0.2521358 0.2668117 0.2926181 0.3026177 0.3903343 0.3979625 0.4147278 0.4328285 0.7614969 0.8223902 0.8260010 0.9441841 1.0190497 1.0707602 1.0933774 1.1196340 1.1792935 1.3292830 1.3985391 1.4469227 1.5513331 1.5847027 1.6347647 1.6514939 1.7027271 1.7372863 1.8059609 1.8508387 1.9020713 1.9721713 1.9998422 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1407.765 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 573.534 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.463 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.18750 580 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699738 -3.5662933 -3.5641435 -3.5605212 -3.5568504 -3.5560397 -3.1242619 -3.1242024 -3.1238197 -3.1237908 -3.1234028 -3.1233796 -3.1232829 -3.1232812 -3.1225559 -3.1225405 -0.6071233 -0.5701661 0.0056625 0.0382651 0.0502158 0.1173425 0.1254668 0.1471280 0.1970204 0.2365556 0.2530488 0.2676548 0.2926240 0.3026083 0.3864185 0.3959083 0.4141940 0.4425491 0.7712402 0.8113100 0.8445580 0.9393208 1.0082682 1.0687996 1.0943828 1.1223528 1.1921683 1.2946396 1.3615157 1.4419749 1.5371688 1.6069993 1.6290846 1.6788018 1.7093647 1.7839144 1.8084491 1.8440294 1.8715032 1.9534430 1.9846844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.130 1191.186 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 529.416 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.463 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.25000 581 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699735 -3.5662937 -3.5641437 -3.5605211 -3.5568505 -3.5560391 -3.1242641 -3.1242001 -3.1238240 -3.1238063 -3.1234055 -3.1233969 -3.1232901 -3.1232811 -3.1225549 -3.1225354 -0.6046626 -0.5726456 0.0019363 0.0389206 0.0525181 0.1124573 0.1243343 0.1487881 0.1958886 0.2407585 0.2541876 0.2680986 0.2926196 0.3025879 0.3810603 0.3962177 0.4135557 0.4531561 0.7793912 0.8046318 0.8676936 0.9293342 0.9973821 1.0699960 1.0940494 1.1254195 1.1967109 1.2663745 1.3190269 1.4622405 1.5272805 1.5970260 1.6278757 1.6705307 1.7217999 1.7906975 1.8407963 1.8644209 1.8909229 1.9195088 1.9910758 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 546.389 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.486 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.31250 582 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699731 -3.5662946 -3.5641439 -3.5605216 -3.5568515 -3.5560390 -3.1242666 -3.1242016 -3.1238214 -3.1238072 -3.1234026 -3.1234013 -3.1233069 -3.1232915 -3.1225733 -3.1225324 -0.6017363 -0.5755921 -0.0017609 0.0390007 0.0566170 0.1068023 0.1229857 0.1501457 0.1948265 0.2452472 0.2554563 0.2677480 0.2926134 0.3025586 0.3756578 0.3978206 0.4131972 0.4635526 0.7766908 0.8115549 0.8925515 0.9147652 0.9955951 1.0701091 1.0896303 1.1233664 1.1809373 1.2676929 1.2820890 1.4925220 1.5224102 1.5769811 1.6064855 1.6549951 1.7220937 1.7806237 1.8606471 1.9160254 1.9188531 1.9427775 1.9987426 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 549.441 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.37500 583 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699731 -3.5662950 -3.5641438 -3.5605219 -3.5568517 -3.5560405 -3.1242666 -3.1242038 -3.1238192 -3.1238021 -3.1234188 -3.1233978 -3.1233014 -3.1232997 -3.1225705 -3.1225518 -0.5985891 -0.5787575 -0.0048398 0.0388845 0.0616277 0.1008953 0.1217422 0.1510898 0.1939798 0.2494659 0.2568599 0.2664134 0.2926068 0.3025398 0.3711259 0.3997901 0.4131548 0.4725138 0.7702744 0.8221180 0.9022841 0.9160849 1.0017242 1.0682030 1.0824509 1.1127326 1.1594150 1.2433898 1.3024767 1.4981648 1.5430057 1.5515133 1.5845808 1.6481798 1.7096549 1.7473244 1.8932564 1.9468658 1.9708182 1.9914553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.030 133.650 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.43750 584 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699735 -3.5662955 -3.5641437 -3.5605218 -3.5568521 -3.5560401 -3.1242687 -3.1242109 -3.1238183 -3.1237945 -3.1234174 -3.1233941 -3.1233042 -3.1232977 -3.1225722 -3.1225476 -0.5957336 -0.5816256 -0.0068593 0.0387749 0.0662747 0.0957708 0.1208784 0.1516220 0.1934408 0.2525618 0.2587192 0.2641704 0.2926024 0.3025329 0.3681376 0.4012908 0.4133038 0.4786892 0.7659450 0.8271067 0.8988729 0.9319554 1.0122187 1.0638470 1.0756934 1.0975244 1.1471056 1.2217995 1.3377763 1.4700623 1.5396425 1.5705235 1.5841242 1.6463351 1.6967499 1.7050012 1.9367183 1.9756165 1.9987126 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1539.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 554.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 387.850 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.29167 0.50000 585 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699724 -3.5662955 -3.5641436 -3.5605212 -3.5568522 -3.5560394 -3.1242649 -3.1242069 -3.1237978 -3.1237955 -3.1234150 -3.1233793 -3.1233026 -3.1232829 -3.1225696 -3.1225362 -0.5943993 -0.5829642 -0.0075585 0.0387361 0.0683847 0.0935121 0.1205712 0.1517953 0.1932627 0.2536472 0.2612797 0.2614580 0.2926036 0.3025370 0.3670930 0.4018386 0.4134093 0.4809092 0.7645182 0.8277517 0.8994095 0.9374988 1.0188430 1.0602179 1.0728823 1.0904592 1.1432075 1.2143582 1.3581676 1.4497476 1.5384996 1.5651249 1.6115899 1.6432657 1.6796414 1.6918785 1.9627861 1.9900500 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.074 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.33333 0.00000 586 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699188 -3.5668947 -3.5635597 -3.5605875 -3.5567771 -3.5561085 -3.1242640 -3.1242020 -3.1238103 -3.1238098 -3.1234085 -3.1233967 -3.1232912 -3.1232760 -3.1225524 -3.1225283 -0.6037050 -0.5673068 0.0050297 0.0235883 0.0631706 0.1276952 0.1294101 0.1439819 0.2053806 0.2241824 0.2463438 0.2604573 0.2892278 0.3029071 0.3844174 0.3994493 0.4046925 0.4207443 0.7527651 0.8089920 0.8234472 0.9248468 1.0215298 1.0939236 1.1323542 1.1477806 1.1797191 1.3661522 1.4320763 1.4632754 1.5593130 1.5727723 1.5985655 1.6546749 1.7322907 1.7375258 1.8280568 1.8863408 1.8885443 1.9249873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 869.949 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.33333 0.06250 587 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699189 -3.5668943 -3.5635612 -3.5605868 -3.5567771 -3.5561107 -3.1242573 -3.1242000 -3.1238097 -3.1238074 -3.1234234 -3.1233935 -3.1232996 -3.1232864 -3.1225621 -3.1225354 -0.6033704 -0.5676194 0.0044904 0.0239552 0.0626533 0.1259611 0.1303797 0.1442262 0.2049898 0.2249842 0.2466133 0.2606896 0.2892286 0.3028737 0.3844025 0.3946094 0.4090142 0.4222153 0.7541503 0.8139353 0.8190989 0.9273642 1.0241150 1.0882692 1.1304208 1.1380385 1.1935908 1.3573749 1.4098634 1.4802540 1.5322433 1.5811606 1.6159242 1.6731868 1.7226406 1.7425685 1.8360291 1.8641656 1.8907084 1.9224915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 745.671 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.997 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.33333 0.12500 588 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699189 -3.5668940 -3.5635611 -3.5605868 -3.5567767 -3.5561113 -3.1242573 -3.1241984 -3.1238141 -3.1238027 -3.1234134 -3.1234049 -3.1232946 -3.1232873 -3.1225596 -3.1225471 -0.6023827 -0.5685434 0.0029152 0.0249767 0.0615020 0.1226023 0.1312770 0.1449741 0.2039743 0.2271878 0.2474002 0.2612879 0.2892311 0.3027702 0.3843091 0.3881798 0.4132024 0.4274284 0.7587992 0.8083042 0.8280895 0.9320827 1.0286015 1.0742629 1.1207086 1.1362167 1.2111922 1.3259791 1.3962253 1.4593240 1.5464903 1.5678781 1.6493623 1.6841980 1.7408203 1.7448905 1.8146309 1.8667196 1.8905992 1.9184958 1.9835692 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 777.600 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.33333 0.18750 589 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699190 -3.5668945 -3.5635609 -3.5605872 -3.5567767 -3.5561106 -3.1242663 -3.1242037 -3.1238252 -3.1238048 -3.1234235 -3.1234095 -3.1232959 -3.1232863 -3.1225549 -3.1225427 -0.6007902 -0.5700419 0.0004683 0.0264320 0.0606034 0.1181221 0.1313188 0.1461743 0.2026488 0.2303404 0.2486344 0.2619408 0.2892296 0.3026177 0.3806878 0.3858505 0.4153227 0.4360510 0.7666929 0.7968958 0.8486218 0.9334615 1.0233523 1.0693925 1.1139832 1.1355519 1.2221719 1.2865313 1.3751606 1.4509426 1.5364635 1.5908217 1.6381961 1.6950986 1.7402433 1.7859098 1.8005457 1.8755998 1.9027783 1.9238322 1.9517898 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 648.837 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.33333 0.25000 590 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699189 -3.5668944 -3.5635601 -3.5605875 -3.5567772 -3.5561099 -3.1242646 -3.1242063 -3.1238087 -3.1238055 -3.1234174 -3.1233994 -3.1232981 -3.1232902 -3.1225561 -3.1225353 -0.5986763 -0.5720452 -0.0025199 0.0279986 0.0607781 0.1127822 0.1304745 0.1475599 0.2012958 0.2339715 0.2501891 0.2622896 0.2892325 0.3024364 0.3746293 0.3869809 0.4164932 0.4462254 0.7721227 0.7936170 0.8730180 0.9262192 1.0124584 1.0759078 1.1094205 1.1296504 1.2291230 1.2536304 1.3385874 1.4706995 1.5264102 1.5949702 1.6095061 1.6949543 1.7442681 1.7934451 1.8569472 1.8708192 1.9060223 1.9361417 1.9523445 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 652.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.33333 0.31250 591 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699192 -3.5668949 -3.5635607 -3.5605872 -3.5567770 -3.5561105 -3.1242621 -3.1242105 -3.1238120 -3.1238064 -3.1234243 -3.1234110 -3.1233052 -3.1232932 -3.1225671 -3.1225406 -0.5961706 -0.5744412 -0.0055746 0.0293621 0.0623955 0.1069504 0.1291137 0.1487890 0.2001034 0.2376116 0.2519257 0.2620380 0.2892324 0.3022736 0.3691691 0.3887047 0.4172694 0.4564405 0.7683962 0.8056071 0.8977409 0.9103103 1.0102616 1.0793435 1.1056762 1.1154578 1.2189786 1.2524026 1.3038747 1.4894806 1.5319539 1.5658947 1.5838128 1.6941633 1.7592636 1.7923198 1.8634826 1.8864266 1.9251218 1.9533708 1.9993209 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 673.509 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.33333 0.37500 592 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699195 -3.5668953 -3.5635607 -3.5605871 -3.5567776 -3.5561115 -3.1242628 -3.1242124 -3.1238049 -3.1237935 -3.1234230 -3.1234114 -3.1233083 -3.1233004 -3.1225676 -3.1225507 -0.5934842 -0.5770358 -0.0081874 0.0303409 0.0652093 0.1011772 0.1277207 0.1496846 0.1991930 0.2407939 0.2537582 0.2610827 0.2892320 0.3021454 0.3648521 0.3904625 0.4178388 0.4652589 0.7647900 0.8204851 0.8942086 0.9177346 1.0175065 1.0764581 1.0959101 1.1017311 1.1984115 1.2750798 1.2809223 1.4794484 1.5332057 1.5636736 1.5664786 1.6950440 1.7590963 1.7713208 1.8723536 1.8993477 1.9536126 1.9951138 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 684.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 197.516 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.33333 0.43750 593 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699183 -3.5668953 -3.5635607 -3.5605871 -3.5567779 -3.5561110 -3.1242593 -3.1242095 -3.1237996 -3.1237954 -3.1234230 -3.1233923 -3.1233004 -3.1232973 -3.1225693 -3.1225457 -0.5910497 -0.5794088 -0.0099332 0.0309043 0.0682454 0.0964337 0.1267082 0.1502072 0.1986304 0.2430224 0.2556678 0.2595340 0.2892323 0.3020778 0.3620766 0.3917578 0.4182219 0.4712885 0.7638596 0.8284374 0.8884351 0.9269430 1.0314310 1.0722227 1.0831466 1.0899947 1.1828426 1.2647533 1.3077061 1.4487079 1.5233819 1.5482997 1.6080102 1.6929347 1.7365043 1.7502518 1.9003850 1.9215248 1.9616079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 593.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.33333 0.50000 594 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699188 -3.5668958 -3.5635608 -3.5605871 -3.5567783 -3.5561117 -3.1242600 -3.1242113 -3.1237993 -3.1237987 -3.1234255 -3.1233960 -3.1233111 -3.1233062 -3.1225702 -3.1225564 -0.5899099 -0.5805276 -0.0105472 0.0310849 0.0696826 0.0944411 0.1263395 0.1503759 0.1984364 0.2438301 0.2576095 0.2576586 0.2892301 0.3020538 0.3611173 0.3922310 0.4183559 0.4734312 0.7640074 0.8293112 0.8898052 0.9278888 1.0410792 1.0752674 1.0762804 1.0788576 1.1771451 1.2607129 1.3242530 1.4301161 1.5230445 1.5415881 1.6360486 1.6809204 1.7225868 1.7453694 1.9068549 1.9591586 1.9640603 1.9760119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 540.318 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.698 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.00000 595 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697815 -3.5674663 -3.5630053 -3.5607316 -3.5566974 -3.5561843 -3.1242682 -3.1242108 -3.1238163 -3.1238073 -3.1233946 -3.1233921 -3.1232915 -3.1232766 -3.1225258 -3.1225239 -0.5968638 -0.5686843 -0.0004571 0.0129970 0.0764718 0.1298752 0.1304120 0.1443536 0.2116168 0.2201865 0.2429939 0.2551599 0.2865550 0.3026125 0.3744758 0.3887914 0.4059267 0.4181405 0.7539308 0.8095309 0.8128920 0.9024765 1.0282508 1.0852636 1.1653678 1.1895167 1.2055253 1.3752104 1.4101078 1.4542572 1.5603257 1.5908340 1.6057948 1.6793915 1.7355527 1.7909847 1.8206004 1.8394993 1.8879877 1.9001247 1.9699907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 609.916 Mflops Seclr4(Backtransform (CPU)) : 0.030 140.053 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.06250 596 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697827 -3.5674667 -3.5630065 -3.5607309 -3.5566977 -3.5561870 -3.1242582 -3.1242210 -3.1238293 -3.1238206 -3.1234358 -3.1234058 -3.1233002 -3.1232874 -3.1225646 -3.1225498 -0.5965909 -0.5689118 -0.0008731 0.0132668 0.0757818 0.1269584 0.1326917 0.1444662 0.2109862 0.2210275 0.2433156 0.2553615 0.2865557 0.3025178 0.3746380 0.3859534 0.4087548 0.4194294 0.7540329 0.8047237 0.8187897 0.9075523 1.0304208 1.0821494 1.1501893 1.1831321 1.2231830 1.3579267 1.4073822 1.4716417 1.5322721 1.5906457 1.6208535 1.6982753 1.7301150 1.7902381 1.8202872 1.8245361 1.8861716 1.9144021 1.9654734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 606.553 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.12500 597 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697828 -3.5674662 -3.5630067 -3.5607309 -3.5566971 -3.5561882 -3.1242605 -3.1242208 -3.1238230 -3.1238124 -3.1234324 -3.1234044 -3.1233012 -3.1232874 -3.1225662 -3.1225498 -0.5957862 -0.5695872 -0.0020755 0.0140270 0.0741317 0.1228371 0.1347600 0.1447793 0.2095973 0.2230714 0.2442888 0.2558935 0.2865597 0.3022572 0.3751822 0.3803511 0.4136858 0.4237985 0.7558373 0.7938686 0.8346815 0.9183458 1.0360477 1.0715296 1.1289129 1.1746084 1.2415028 1.3269050 1.4069722 1.4702204 1.5300124 1.5698702 1.6397989 1.7114327 1.7540817 1.7771393 1.7964961 1.8253161 1.9030202 1.9376077 1.9541217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 609.916 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.18750 598 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697831 -3.5674666 -3.5630070 -3.5607309 -3.5566975 -3.5561873 -3.1242643 -3.1242268 -3.1238249 -3.1238146 -3.1234332 -3.1234228 -3.1233022 -3.1232868 -3.1225627 -3.1225527 -0.5944921 -0.5706872 -0.0039490 0.0151396 0.0724267 0.1178083 0.1359343 0.1453982 0.2080290 0.2256402 0.2457869 0.2565220 0.2865664 0.3018882 0.3743481 0.3761849 0.4174665 0.4314881 0.7607551 0.7834480 0.8568992 0.9267480 1.0365784 1.0618647 1.1175266 1.1590272 1.2486274 1.3005756 1.3941676 1.4612366 1.5398193 1.5659464 1.6243611 1.7160329 1.7479048 1.7988052 1.8174600 1.8230617 1.9215505 1.9374452 1.9676380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1439.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 586.446 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.25000 599 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697833 -3.5674666 -3.5630056 -3.5607318 -3.5566970 -3.5561867 -3.1242817 -3.1242259 -3.1238159 -3.1238147 -3.1234204 -3.1234096 -3.1232994 -3.1232881 -3.1225654 -3.1225425 -0.5927817 -0.5721691 -0.0062599 0.0164119 0.0714925 0.1122094 0.1358258 0.1464107 0.2065705 0.2283594 0.2476372 0.2569693 0.2865715 0.3014947 0.3688360 0.3775039 0.4200677 0.4409274 0.7640416 0.7825193 0.8818997 0.9252180 1.0244295 1.0688011 1.1133167 1.1364364 1.2497623 1.2793785 1.3646519 1.4763368 1.5344226 1.5651605 1.5938482 1.7180195 1.7491821 1.8153915 1.8206290 1.8771289 1.8989063 1.9501773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 606.553 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.31250 600 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697837 -3.5674668 -3.5630057 -3.5607320 -3.5566971 -3.5561874 -3.1242796 -3.1242311 -3.1238217 -3.1238155 -3.1234340 -3.1234135 -3.1233060 -3.1232916 -3.1225611 -3.1225475 -0.5907652 -0.5739579 -0.0086608 0.0176317 0.0717448 0.1064568 0.1347851 0.1475248 0.2053581 0.2309277 0.2496033 0.2570292 0.2865676 0.3011486 0.3640839 0.3790334 0.4218675 0.4503862 0.7622016 0.7956297 0.9046913 0.9114268 1.0199628 1.0755723 1.1027416 1.1230167 1.2497878 1.2611368 1.3387693 1.4829322 1.5379552 1.5519805 1.5646260 1.7320575 1.7609915 1.8166998 1.8319764 1.8636765 1.9330594 1.9672625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1204.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 695.959 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.733 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.37500 601 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697822 -3.5674667 -3.5630060 -3.5607316 -3.5566979 -3.5561881 -3.1242595 -3.1242221 -3.1238190 -3.1238083 -3.1234257 -3.1234085 -3.1232996 -3.1232969 -3.1225719 -3.1225597 -0.5886145 -0.5759149 -0.0107503 0.0186227 0.0731079 0.1010671 0.1334836 0.1484098 0.2044661 0.2330739 0.2515095 0.2566276 0.2865653 0.3009005 0.3604095 0.3804705 0.4230599 0.4583897 0.7627338 0.8129320 0.8917505 0.9195500 1.0266965 1.0767061 1.0838831 1.1222861 1.2311789 1.2676342 1.3234818 1.4635631 1.5186030 1.5420528 1.5856037 1.7337631 1.7781205 1.8140186 1.8374438 1.8518582 1.9389252 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1204.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 695.959 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.37500 0.43750 602 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5697821 -3.5674672 -3.5630062 -3.5607316 -3.5566985 -3.5561879 -3.1242608 -3.1242224 -3.1238221 -3.1238087 -3.1234277 -3.1234064 -3.1233041 -3.1233005 -3.1225750 -3.1225568 -0.5866735 -0.5777272 -0.0121681 0.0192578 0.0749191 0.0968372 0.1324691 0.1489465 0.2039183 0.2345186 0.2532177 0.2558095 0.2865589 0.3007565 0.3580788 0.3814958 0.4237263 0.4637213 0.7661151 0.8255698 0.8806335 0.9195006 1.0399534 1.0733373 1.0787969 1.1123839 1.2153222 1.2825142 1.3175635 1.4332709 1.5119134 1.5267257 1.6257323 1.7203777 1.7772358 1.8007362 1.8441739 1.8833539 1.9339588 1.9866972 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 777.600 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.37500 0.50000 603 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697825 -3.5674668 -3.5630063 -3.5607323 -3.5566985 -3.5561887 -3.1242613 -3.1242218 -3.1238247 -3.1238209 -3.1234292 -3.1234113 -3.1233166 -3.1233000 -3.1225777 -3.1225690 -0.5857647 -0.5785910 -0.0126706 0.0194751 0.0758433 0.0951105 0.1320909 0.1491226 0.2037318 0.2350331 0.2546223 0.2546897 0.2865573 0.3007055 0.3572775 0.3818684 0.4239412 0.4655883 0.7683297 0.8283091 0.8806945 0.9149134 1.0470100 1.0701206 1.0893891 1.0964883 1.2102108 1.2901182 1.3173487 1.4181939 1.5121900 1.5196415 1.6508981 1.7033628 1.7746351 1.7964413 1.8465173 1.9162773 1.9376997 1.9470953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1326.834 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 707.645 Mflops Seclr4(Backtransform (CPU)) : 0.010 425.958 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.41667 0.00000 604 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695659 -3.5680017 -3.5624873 -3.5609522 -3.5566140 -3.5562670 -3.1242732 -3.1242251 -3.1238406 -3.1238267 -3.1234184 -3.1234035 -3.1232961 -3.1232944 -3.1225422 -3.1225332 -0.5902629 -0.5710311 -0.0043010 0.0043835 0.0898405 0.1273225 0.1330846 0.1437432 0.2166069 0.2185229 0.2413843 0.2502583 0.2855807 0.3006955 0.3670894 0.3794573 0.4076712 0.4156715 0.7572242 0.7956193 0.8204131 0.8815270 1.0368566 1.0765005 1.1886784 1.2213161 1.2348166 1.3499008 1.4344464 1.4595764 1.5524700 1.5980908 1.6218953 1.7004897 1.7279959 1.7426791 1.8046605 1.8299379 1.8928728 1.9387111 1.9634293 1.9893730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 732.046 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.41667 0.06250 605 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695666 -3.5679991 -3.5624889 -3.5609512 -3.5566135 -3.5562678 -3.1242644 -3.1242305 -3.1238410 -3.1238212 -3.1234196 -3.1234102 -3.1232954 -3.1232881 -3.1225592 -3.1225528 -0.5900599 -0.5711694 -0.0045983 0.0045501 0.0889608 0.1252790 0.1345003 0.1439670 0.2155834 0.2195503 0.2417467 0.2504782 0.2855852 0.3005573 0.3672065 0.3776437 0.4099236 0.4170571 0.7559413 0.7907907 0.8272135 0.8881574 1.0384802 1.0750371 1.1684441 1.2117766 1.2534963 1.3441046 1.4329572 1.4714861 1.5311813 1.6018696 1.6209962 1.7077676 1.7311414 1.7460202 1.7866814 1.8443094 1.8846513 1.9431542 1.9686767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 707.645 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.307 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.41667 0.12500 606 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695660 -3.5679996 -3.5624885 -3.5609511 -3.5566136 -3.5562688 -3.1242651 -3.1242311 -3.1238277 -3.1238224 -3.1234224 -3.1234048 -3.1233032 -3.1232837 -3.1225728 -3.1225554 -0.5894634 -0.5715826 -0.0054636 0.0050121 0.0867796 0.1210035 0.1369319 0.1443898 0.2140103 0.2211198 0.2427999 0.2510626 0.2855935 0.3001858 0.3675586 0.3735585 0.4148662 0.4212882 0.7546766 0.7806348 0.8446119 0.9030543 1.0432675 1.0692579 1.1379736 1.1898067 1.2736559 1.3353094 1.4296421 1.4828131 1.5148561 1.5825406 1.6263360 1.6985903 1.7420650 1.7606760 1.7760218 1.8644827 1.8839671 1.9472581 1.9901210 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 853.883 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.596 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.41667 0.18750 607 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695665 -3.5679996 -3.5624887 -3.5609508 -3.5566143 -3.5562683 -3.1242592 -3.1242345 -3.1238258 -3.1238155 -3.1234285 -3.1234175 -3.1233039 -3.1232896 -3.1225669 -3.1225611 -0.5885090 -0.5722624 -0.0068130 0.0056833 0.0842640 0.1157944 0.1389766 0.1448016 0.2124953 0.2226996 0.2444009 0.2518231 0.2856011 0.2996783 0.3677153 0.3693787 0.4197412 0.4283373 0.7563841 0.7718956 0.8677213 0.9176727 1.0479728 1.0589798 1.1170824 1.1590369 1.2810008 1.3267847 1.4185970 1.4755509 1.5314744 1.5643849 1.6081904 1.6960902 1.7186524 1.7687564 1.8298281 1.8628107 1.9204788 1.9455983 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 547 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 547 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 547 2 allocate phsc 0.0 MB dimensions 547 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1818.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1636.673 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 839.320 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.893 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.41667 0.25000 608 MATRIX SIZE 547 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695684 -3.5680003 -3.5624898 -3.5609509 -3.5566140 -3.5562695 -3.1242786 -3.1242396 -3.1238290 -3.1238225 -3.1234438 -3.1234269 -3.1233101 -3.1233067 -3.1225769 -3.1225490 -0.5872569 -0.5731918 -0.0084886 0.0064453 0.0822717 0.1102583 0.1397932 0.1454742 0.2111536 0.2242100 0.2463126 0.2525374 0.2855914 0.2991653 0.3642674 0.3693262 0.4236551 0.4368597 0.7584718 0.7721762 0.8920094 0.9235815 1.0353573 1.0651829 1.1075540 1.1285735 1.2783838 1.3113377 1.3983617 1.4834385 1.5367549 1.5525204 1.5803358 1.6984217 1.7193690 1.7733079 1.8551942 1.8996778 1.9295072 1.9666388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.130 1231.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 576.948 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.596 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.41667 0.31250 609 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695668 -3.5680001 -3.5624890 -3.5609511 -3.5566139 -3.5562697 -3.1242704 -3.1242371 -3.1238272 -3.1238133 -3.1234404 -3.1234129 -3.1233052 -3.1232970 -3.1225644 -3.1225553 -0.5857933 -0.5743308 -0.0102471 0.0071807 0.0812763 0.1048868 0.1393689 0.1464435 0.2100747 0.2255740 0.2482786 0.2530531 0.2855807 0.2987291 0.3606346 0.3702471 0.4265800 0.4451644 0.7595668 0.7843349 0.9093632 0.9167044 1.0280171 1.0740655 1.0912709 1.1205986 1.2677399 1.2908934 1.3829140 1.4776894 1.5269637 1.5499923 1.5666241 1.7099511 1.7363002 1.7768208 1.8587634 1.9026352 1.9597582 1.9916998 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1319.504 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 541.335 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.41667 0.37500 610 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695668 -3.5679994 -3.5624889 -3.5609518 -3.5566146 -3.5562694 -3.1242665 -3.1242366 -3.1238255 -3.1238233 -3.1234290 -3.1234267 -3.1232993 -3.1232984 -3.1225764 -3.1225582 -0.5842490 -0.5756002 -0.0118007 0.0077780 0.0813286 0.1001343 0.1384399 0.1472852 0.2092803 0.2266754 0.2500733 0.2532442 0.2855664 0.2984170 0.3578415 0.3711472 0.4285325 0.4519329 0.7645418 0.8017546 0.8942268 0.9188449 1.0334470 1.0721860 1.0829612 1.1279020 1.2483290 1.2768414 1.3749324 1.4518827 1.5160374 1.5315027 1.5959162 1.7103945 1.7601032 1.7952132 1.8607993 1.8753004 1.9610988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1431.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 839.808 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.41667 0.43750 611 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5695664 -3.5679999 -3.5624891 -3.5609513 -3.5566147 -3.5562693 -3.1242656 -3.1242367 -3.1238260 -3.1238237 -3.1234284 -3.1234244 -3.1233038 -3.1232946 -3.1225792 -3.1225602 -0.5828679 -0.5767977 -0.0128672 0.0081648 0.0820359 0.0965877 0.1376402 0.1478026 0.2088005 0.2273970 0.2515102 0.2530769 0.2855483 0.2982480 0.3560786 0.3717972 0.4296239 0.4562922 0.7724041 0.8179041 0.8780270 0.9098352 1.0444059 1.0661174 1.0913895 1.1275420 1.2343190 1.2685371 1.3719389 1.4264885 1.5092792 1.5194960 1.6287697 1.7005866 1.7749261 1.8247524 1.8497743 1.8722509 1.9471396 1.9601985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 807.508 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.41667 0.50000 612 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5695667 -3.5679996 -3.5624891 -3.5609512 -3.5566149 -3.5562702 -3.1242538 -3.1242260 -3.1238246 -3.1238246 -3.1234301 -3.1234187 -3.1233162 -3.1233028 -3.1225773 -3.1225718 -0.5822241 -0.5773766 -0.0132475 0.0082985 0.0824964 0.0951813 0.1373337 0.1479731 0.2086398 0.2276487 0.2525058 0.2525142 0.2855436 0.2981869 0.3554755 0.3720310 0.4299714 0.4577833 0.7768756 0.8238664 0.8742241 0.9011994 1.0494921 1.0643083 1.1041316 1.1170113 1.2317266 1.2650134 1.3714252 1.4159796 1.5069818 1.5154453 1.6467020 1.6910997 1.7839212 1.8196373 1.8577451 1.8887680 1.9255825 1.9420726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 849.174 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.538 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.45833 0.00000 613 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5692749 -3.5684846 -3.5620166 -3.5612427 -3.5565268 -3.5563526 -3.1242672 -3.1242396 -3.1238461 -3.1238201 -3.1234233 -3.1234160 -3.1232998 -3.1232860 -3.1225433 -3.1225344 -0.5841731 -0.5744177 -0.0060110 -0.0017692 0.1024780 0.1218750 0.1358500 0.1416399 0.2188419 0.2193624 0.2414799 0.2461467 0.2872240 0.2966074 0.3643215 0.3717024 0.4095128 0.4134391 0.7631127 0.7826947 0.8314953 0.8624525 1.0467018 1.0670926 1.2100005 1.2278568 1.2676030 1.3192356 1.4709827 1.4851926 1.5371439 1.5831936 1.6383029 1.6966981 1.7143345 1.7234823 1.7786520 1.8042937 1.9324401 1.9459058 1.9685217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5336.767 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 790.632 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.45833 0.06250 614 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5692750 -3.5684852 -3.5620167 -3.5612417 -3.5565276 -3.5563530 -3.1242593 -3.1242466 -3.1238290 -3.1238255 -3.1234305 -3.1234166 -3.1232959 -3.1232884 -3.1225570 -3.1225538 -0.5840483 -0.5744661 -0.0061948 -0.0017160 0.1013781 0.1202636 0.1368033 0.1421106 0.2181061 0.2198786 0.2418349 0.2464066 0.2872151 0.2964923 0.3641835 0.3705870 0.4114564 0.4149836 0.7605528 0.7782974 0.8388687 0.8698444 1.0477705 1.0667575 1.1871439 1.2147219 1.2841612 1.3272332 1.4662709 1.4925967 1.5232689 1.5905362 1.6266155 1.6846398 1.7172610 1.7376875 1.7692400 1.8174593 1.9315584 1.9512378 1.9834281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 499.886 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.45833 0.12500 615 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5692741 -3.5684840 -3.5620165 -3.5612416 -3.5565272 -3.5563531 -3.1242576 -3.1242352 -3.1238211 -3.1238176 -3.1234140 -3.1234066 -3.1232963 -3.1232815 -3.1225692 -3.1225560 -0.5836831 -0.5746129 -0.0067253 -0.0015752 0.0986110 0.1163540 0.1388861 0.1430871 0.2170322 0.2203947 0.2428528 0.2471303 0.2871845 0.2961807 0.3638614 0.3679233 0.4162670 0.4193762 0.7564010 0.7695953 0.8570898 0.8870868 1.0509684 1.0650598 1.1509828 1.1821411 1.3060862 1.3391525 1.4573050 1.4996361 1.5103486 1.5960607 1.6058877 1.6606466 1.7174288 1.7293900 1.7973093 1.8507234 1.9272114 1.9668083 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.45833 0.18750 616 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5692747 -3.5684839 -3.5620168 -3.5612418 -3.5565274 -3.5563532 -3.1242569 -3.1242374 -3.1238267 -3.1238212 -3.1234210 -3.1234058 -3.1233028 -3.1232980 -3.1225679 -3.1225611 -0.5831050 -0.5748640 -0.0075622 -0.0013925 0.0952367 0.1114551 0.1409758 0.1439622 0.2159223 0.2207671 0.2443737 0.2481356 0.2871320 0.2957504 0.3633947 0.3649497 0.4218951 0.4259741 0.7550408 0.7629757 0.8800968 0.9061621 1.0557431 1.0597074 1.1202712 1.1450738 1.3143040 1.3413029 1.4472098 1.4865810 1.5286853 1.5808417 1.5908621 1.6464647 1.6977264 1.7282919 1.8528535 1.8992050 1.9236275 1.9796507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1601.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.596 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.45833 0.25000 617 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5692741 -3.5684844 -3.5620178 -3.5612424 -3.5565267 -3.5563532 -3.1242526 -3.1242401 -3.1238374 -3.1238275 -3.1234306 -3.1234170 -3.1233074 -3.1232991 -3.1225523 -3.1225491 -0.5823585 -0.5752243 -0.0086145 -0.0012112 0.0921438 0.1064153 0.1422937 0.1446947 0.2149050 0.2210656 0.2461429 0.2492370 0.2870658 0.2953169 0.3615126 0.3637442 0.4270781 0.4334792 0.7565290 0.7638280 0.9022372 0.9191513 1.0465232 1.0632185 1.1027732 1.1144609 1.3075846 1.3278643 1.4362679 1.4835948 1.5364531 1.5649917 1.5732153 1.6472649 1.6952847 1.7290588 1.9081566 1.9302403 1.9573169 1.9776880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 545 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 545 128 allocate hpanel 0.5 MB dimensions 545 128 allocate spanelus 0.5 MB dimensions 545 128 allocate slen 0.5 MB dimensions 545 128 allocate x2 0.5 MB dimensions 545 128 allocate legendre 6.9 MB dimensions 545 13 128 allocate al,bl (row) 0.2 MB dimensions 545 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 545 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 545 2 allocate phsc 0.0 MB dimensions 545 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5395.954 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1618.786 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 567.995 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.205 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.45833 0.31250 618 MATRIX SIZE 545 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5692753 -3.5684841 -3.5620183 -3.5612429 -3.5565279 -3.5563546 -3.1242699 -3.1242443 -3.1238411 -3.1238311 -3.1234446 -3.1234290 -3.1233074 -3.1232992 -3.1225703 -3.1225597 -0.5815041 -0.5756924 -0.0097399 -0.0010720 0.0898537 0.1017842 0.1425196 0.1455017 0.2140607 0.2213252 0.2479091 0.2502293 0.2869964 0.2949477 0.3591372 0.3636835 0.4312420 0.4404104 0.7608257 0.7739249 0.9139310 0.9194831 1.0379103 1.0656702 1.0901513 1.1097181 1.2886351 1.3058365 1.4269445 1.4691470 1.5305932 1.5605402 1.5679177 1.6511132 1.7154660 1.7365351 1.9156105 1.9531879 1.9869556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1231.562 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 520.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.25000 0.45833 0.37500 619 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5692751 -3.5684844 -3.5620184 -3.5612423 -3.5565283 -3.5563544 -3.1242694 -3.1242431 -3.1238421 -3.1238307 -3.1234438 -3.1234247 -3.1233078 -3.1232984 -3.1225785 -3.1225632 -0.5806245 -0.5762436 -0.0107494 -0.0009863 0.0885503 0.0979513 0.1421719 0.1461577 0.2134446 0.2215403 0.2494533 0.2509661 0.2869347 0.2946950 0.3573162 0.3638035 0.4341539 0.4458039 0.7700438 0.7896967 0.9000490 0.9144329 1.0412564 1.0614120 1.0935641 1.1200097 1.2625793 1.2832174 1.4193604 1.4455015 1.5223698 1.5502792 1.5862209 1.6496525 1.7419007 1.7643869 1.9034924 1.9297098 1.9748801 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 561.765 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.45833 0.43750 620 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5692757 -3.5684844 -3.5620180 -3.5612417 -3.5565286 -3.5563550 -3.1242649 -3.1242543 -3.1238321 -3.1238265 -3.1234343 -3.1234304 -3.1233122 -3.1233025 -3.1225804 -3.1225762 -0.5798582 -0.5767905 -0.0114524 -0.0009452 0.0881003 0.0952816 0.1417727 0.1465288 0.2130717 0.2216872 0.2505844 0.2513275 0.2868938 0.2945428 0.3561874 0.3639376 0.4358228 0.4491422 0.7819922 0.8065051 0.8812846 0.8990473 1.0490713 1.0600791 1.1065276 1.1301092 1.2423898 1.2612074 1.4138543 1.4268080 1.5190062 1.5417270 1.6060852 1.6415822 1.7709822 1.8050922 1.8708082 1.9107503 1.9487942 1.9871119 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.45833 0.50000 621 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5692753 -3.5684847 -3.5620181 -3.5612418 -3.5565286 -3.5563548 -3.1242640 -3.1242609 -3.1238293 -3.1238236 -3.1234389 -3.1234262 -3.1233075 -3.1233020 -3.1225806 -3.1225763 -0.5795075 -0.5770644 -0.0117041 -0.0009344 0.0880678 0.0942748 0.1416075 0.1466445 0.2129448 0.2217382 0.2511895 0.2512438 0.2868782 0.2944971 0.3558054 0.3639980 0.4363641 0.4502648 0.7885781 0.8146143 0.8735418 0.8886829 1.0525189 1.0599389 1.1186463 1.1292353 1.2391445 1.2473501 1.4118036 1.4199270 1.5187563 1.5380266 1.6182272 1.6333283 1.7942118 1.8203288 1.8688421 1.8759587 1.9441513 1.9820170 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1312.200 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 656.100 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.00000 622 MATRIX SIZE 540 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5689120 -3.5689120 -3.5615983 -3.5615983 -3.5564396 -3.5564396 -3.1242446 -3.1242446 -3.1238183 -3.1238183 -3.1234153 -3.1234153 -3.1232910 -3.1232910 -3.1225364 -3.1225364 -0.5788319 -0.5788319 -0.0052325 -0.0052325 0.1134560 0.1134560 0.1387703 0.1387703 0.2197209 0.2197209 0.2431350 0.2431350 0.2914173 0.2914173 0.3662591 0.3662591 0.4114122 0.4114122 0.7716804 0.7716804 0.8456435 0.8456435 1.0570147 1.0570147 1.2244007 1.2244007 1.2924581 1.2924581 1.5014560 1.5014560 1.5406635 1.5406635 1.6649786 1.6649786 1.7209714 1.7209714 1.7802963 1.7802963 1.9421451 1.9421451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 656.100 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.06250 623 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5689118 -3.5689118 -3.5615985 -3.5615985 -3.5564397 -3.5564397 -3.1242515 -3.1242515 -3.1238181 -3.1238181 -3.1234153 -3.1234153 -3.1232843 -3.1232843 -3.1225544 -3.1225544 -0.5787914 -0.5787914 -0.0052980 -0.0052980 0.1121109 0.1121109 0.1394747 0.1394747 0.2195723 0.2195723 0.2434504 0.2434504 0.2913592 0.2913592 0.3656931 0.3656931 0.4131434 0.4131434 0.7680629 0.7680629 0.8532432 0.8532432 1.0574696 1.0574696 1.2039711 1.2039711 1.3080376 1.3080376 1.4950507 1.4950507 1.5442267 1.5442267 1.6536015 1.6536015 1.7222906 1.7222906 1.7881747 1.7881747 1.9528272 1.9528272 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1627.713 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.250 868.114 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.362 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.50000 0.12500 624 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5689125 -3.5689125 -3.5615992 -3.5615992 -3.5564405 -3.5564405 -3.1242520 -3.1242520 -3.1238371 -3.1238371 -3.1234332 -3.1234332 -3.1233011 -3.1233011 -3.1225735 -3.1225735 -0.5786765 -0.5786765 -0.0054947 -0.0054947 0.1087378 0.1087378 0.1410420 0.1410420 0.2191702 0.2191702 0.2443325 0.2443325 0.2911954 0.2911954 0.3643048 0.3643048 0.4177462 0.4177462 0.7613922 0.7613922 0.8714708 0.8714708 1.0586187 1.0586187 1.1667760 1.1667760 1.3291586 1.3291586 1.4825509 1.4825509 1.5520663 1.5520663 1.6299952 1.6299952 1.7126167 1.7126167 1.8225799 1.8225799 1.9691247 1.9691247 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 692.093 Mflops Seclr4(Backtransform (CPU)) : 0.040 101.305 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.18750 625 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5689108 -3.5689108 -3.5615990 -3.5615990 -3.5564394 -3.5564394 -3.1242413 -3.1242413 -3.1238223 -3.1238223 -3.1234049 -3.1234049 -3.1232907 -3.1232907 -3.1225572 -3.1225572 -0.5785036 -0.5785036 -0.0058160 -0.0058160 0.1045185 0.1045185 0.1426238 0.1426238 0.2186516 0.2186516 0.2456328 0.2456328 0.2909892 0.2909892 0.3626782 0.3626782 0.4239324 0.4239324 0.7572449 0.7572449 0.8932391 0.8932391 1.0594794 1.0594794 1.1301540 1.1301540 1.3363229 1.3363229 1.4732050 1.4732050 1.5593557 1.5593557 1.6057649 1.6057649 1.7013154 1.7013154 1.8760664 1.8760664 1.9755104 1.9755104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 624.393 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.50000 0.25000 626 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5689113 -3.5689113 -3.5615996 -3.5615996 -3.5564399 -3.5564399 -3.1242442 -3.1242442 -3.1238265 -3.1238265 -3.1234195 -3.1234195 -3.1233056 -3.1233056 -3.1225501 -3.1225501 -0.5782997 -0.5782997 -0.0062492 -0.0062492 0.1003524 0.1003524 0.1437592 0.1437592 0.2181158 0.2181158 0.2471059 0.2471059 0.2907568 0.2907568 0.3611886 0.3611886 0.4303066 0.4303066 0.7584072 0.7584072 0.9116746 0.9116746 1.0571087 1.0571087 1.1044551 1.1044551 1.3258197 1.3258197 1.4668542 1.4668542 1.5560252 1.5560252 1.5965016 1.5965016 1.6997460 1.6997460 1.9380902 1.9380902 1.9768577 1.9768577 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1463.538 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 670.788 Mflops Seclr4(Backtransform (CPU)) : 0.040 99.878 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.31250 627 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5689114 -3.5689114 -3.5615996 -3.5615996 -3.5564410 -3.5564410 -3.1242446 -3.1242446 -3.1238273 -3.1238273 -3.1234269 -3.1234269 -3.1233095 -3.1233095 -3.1225655 -3.1225655 -0.5780954 -0.5780954 -0.0067387 -0.0067387 0.0967966 0.0967966 0.1443868 0.1443868 0.2176560 0.2176560 0.2485375 0.2485375 0.2905519 0.2905519 0.3600127 0.3600127 0.4358301 0.4358301 0.7657923 0.7657923 0.9180007 0.9180007 1.0511851 1.0511851 1.0984169 1.0984169 1.3035453 1.3035453 1.4555063 1.4555063 1.5499437 1.5499437 1.5968388 1.5968388 1.7142455 1.7142455 1.9655000 1.9655000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.25000 0.50000 0.37500 628 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5689118 -3.5689118 -3.5615999 -3.5615999 -3.5564407 -3.5564407 -3.1242648 -3.1242648 -3.1238284 -3.1238284 -3.1234327 -3.1234327 -3.1232980 -3.1232980 -3.1225648 -3.1225648 -0.5779224 -0.5779224 -0.0071986 -0.0071986 0.0941503 0.0941503 0.1446270 0.1446270 0.2173214 0.2173214 0.2497287 0.2497287 0.2904040 0.2904040 0.3591906 0.3591906 0.4399024 0.4399024 0.7787090 0.7787090 0.9074573 0.9074573 1.0508894 1.0508894 1.1067979 1.1067979 1.2765148 1.2765148 1.4397928 1.4397928 1.5525550 1.5525550 1.5924403 1.5924403 1.7446907 1.7446907 1.9378359 1.9378359 1.9920288 1.9920288 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 548 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 548 128 allocate hpanel 0.5 MB dimensions 548 128 allocate spanelus 0.5 MB dimensions 548 128 allocate slen 0.5 MB dimensions 548 128 allocate x2 0.5 MB dimensions 548 128 allocate legendre 7.0 MB dimensions 548 13 128 allocate al,bl (row) 0.2 MB dimensions 548 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 548 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 548 2 allocate phsc 0.0 MB dimensions 548 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2742.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1828.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 685.694 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.426 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.50000 0.43750 629 MATRIX SIZE 548 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5689132 -3.5689132 -3.5616011 -3.5616011 -3.5564421 -3.5564421 -3.1242703 -3.1242703 -3.1238473 -3.1238473 -3.1234495 -3.1234495 -3.1233142 -3.1233142 -3.1225836 -3.1225836 -0.5778065 -0.5778065 -0.0075307 -0.0075307 0.0925360 0.0925360 0.1446718 0.1446718 0.2171110 0.2171110 0.2505026 0.2505026 0.2903071 0.2903071 0.3586982 0.3586982 0.4423209 0.4423209 0.7938380 0.7938380 0.8889135 0.8889135 1.0544154 1.0544154 1.1210705 1.1210705 1.2517250 1.2517250 1.4272658 1.4272658 1.5604956 1.5604956 1.5837958 1.5837958 1.7838872 1.7838872 1.8948346 1.8948346 1.9894870 1.9894870 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.25000 0.50000 0.50000 630 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5689125 -3.5689125 -3.5616004 -3.5616004 -3.5564414 -3.5564414 -3.1242651 -3.1242651 -3.1238407 -3.1238407 -3.1234316 -3.1234316 -3.1233014 -3.1233014 -3.1225835 -3.1225835 -0.5777654 -0.5777654 -0.0076507 -0.0076507 0.0919997 0.0919997 0.1446705 0.1446705 0.2170490 0.2170490 0.2507791 0.2507791 0.2902825 0.2902825 0.3585447 0.3585447 0.4431239 0.4431239 0.8019019 0.8019019 0.8789252 0.8789252 1.0560823 1.0560823 1.1290389 1.1290389 1.2405030 1.2405030 1.4226622 1.4226622 1.5674537 1.5674537 1.5766175 1.5766175 1.8119296 1.8119296 1.8651510 1.8651510 1.9891848 1.9891848 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1539.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 540.318 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.00000 631 MATRIX SIZE 536 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5700831 -3.5669105 -3.5635463 -3.5604284 -3.5567925 -3.5560918 -3.1242695 -3.1242028 -3.1238172 -3.1237808 -3.1234037 -3.1233849 -3.1232868 -3.1232722 -3.1225271 -3.1225115 -0.6043809 -0.5662080 0.0044569 0.0247216 0.0618334 0.1283887 0.1311902 0.1449039 0.2040715 0.2242617 0.2433926 0.2599427 0.2904345 0.3030234 0.3947764 0.3949199 0.4022441 0.4165787 0.7465976 0.8016399 0.8206796 0.9245720 1.0546720 1.0988734 1.1345900 1.1444899 1.1529903 1.3561839 1.4756877 1.5015522 1.5301553 1.5336041 1.6394752 1.6572092 1.6802791 1.7545603 1.7988997 1.8881998 1.9427087 1.9928289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1539.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 540.318 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.214 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.06250 632 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700819 -3.5669104 -3.5635455 -3.5604282 -3.5567926 -3.5560945 -3.1242659 -3.1241836 -3.1238219 -3.1237831 -3.1234167 -3.1233808 -3.1232930 -3.1232812 -3.1225573 -3.1225233 -0.6040345 -0.5665407 0.0040100 0.0254683 0.0608817 0.1274297 0.1313004 0.1451345 0.2036429 0.2252165 0.2436227 0.2602249 0.2904333 0.3030218 0.3920787 0.3940657 0.4036614 0.4192223 0.7494835 0.8057030 0.8162493 0.9277748 1.0568843 1.0986999 1.1077205 1.1531839 1.1671006 1.3510988 1.4518736 1.4632780 1.5653599 1.5675403 1.6165328 1.6735906 1.6853862 1.7540349 1.8103348 1.8633383 1.9347292 1.9685586 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.576 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.12500 633 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700820 -3.5669104 -3.5635458 -3.5604288 -3.5567930 -3.5560947 -3.1242666 -3.1241891 -3.1238266 -3.1237830 -3.1234182 -3.1234144 -3.1232937 -3.1232880 -3.1225507 -3.1225475 -0.6030119 -0.5675260 0.0026929 0.0276757 0.0584194 0.1246411 0.1312775 0.1458882 0.2025395 0.2278535 0.2442904 0.2609439 0.2904288 0.3030110 0.3864822 0.3925903 0.4057402 0.4259477 0.7577429 0.8057646 0.8175436 0.9341044 1.0569351 1.0832695 1.0981075 1.1536217 1.1859000 1.3281710 1.4145360 1.4359239 1.5939136 1.6103274 1.6116217 1.6621728 1.7060014 1.7700462 1.8188752 1.8380580 1.9009834 1.9583144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 570.596 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.023 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.18750 634 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700826 -3.5669098 -3.5635462 -3.5604299 -3.5567924 -3.5560960 -3.1242502 -3.1241895 -3.1238351 -3.1238148 -3.1234242 -3.1234236 -3.1232962 -3.1232867 -3.1225681 -3.1225513 -0.6013616 -0.5691206 0.0006149 0.0312385 0.0553319 0.1202112 0.1306547 0.1471097 0.2011018 0.2316823 0.2452975 0.2617430 0.2904282 0.3030176 0.3798069 0.3918074 0.4073367 0.4350603 0.7692119 0.7953310 0.8361964 0.9366926 1.0373523 1.0859982 1.0968383 1.1538880 1.1966178 1.2881489 1.3674532 1.4479378 1.5789924 1.6244721 1.6374621 1.6729799 1.6972207 1.7900683 1.8203129 1.8588686 1.8845296 1.9602177 1.9649630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.120 1283.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 586.631 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.466 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.25000 635 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700812 -3.5669106 -3.5635456 -3.5604300 -3.5567936 -3.5560934 -3.1242515 -3.1241906 -3.1238288 -3.1238098 -3.1234141 -3.1234095 -3.1232949 -3.1232807 -3.1225520 -3.1225473 -0.5991681 -0.5712492 -0.0019658 0.0359571 0.0524223 0.1144743 0.1294266 0.1484714 0.1996432 0.2361815 0.2465240 0.2621929 0.2904283 0.3030254 0.3729612 0.3920976 0.4084632 0.4453613 0.7728355 0.7981729 0.8602144 0.9287071 1.0213352 1.0943303 1.0943651 1.1533268 1.1997808 1.2506570 1.3243431 1.4761463 1.5667371 1.6141835 1.6247780 1.6803205 1.6961288 1.7991821 1.8497020 1.8837684 1.9223271 1.9247095 1.9648844 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1691.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1522.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 520.592 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.174 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.31250 636 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700814 -3.5669107 -3.5635446 -3.5604306 -3.5567932 -3.5560934 -3.1242514 -3.1241926 -3.1238195 -3.1237951 -3.1234102 -3.1233939 -3.1232974 -3.1232910 -3.1225675 -3.1225291 -0.5965650 -0.5737889 -0.0046613 0.0414807 0.0501265 0.1079266 0.1279334 0.1496322 0.1983651 0.2409417 0.2477574 0.2619029 0.2904278 0.3030279 0.3667192 0.3932544 0.4092021 0.4556487 0.7672916 0.8154008 0.8876655 0.9106379 1.0169755 1.0895599 1.0961900 1.1512418 1.1790132 1.2476883 1.2878893 1.5060199 1.5512492 1.6023804 1.6034759 1.6624080 1.7007034 1.8093414 1.8644204 1.9053075 1.9542779 1.9631729 1.9737192 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1539.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 554.921 Mflops Seclr4(Backtransform (CPU)) : 0.010 395.032 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.37500 637 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700813 -3.5669108 -3.5635452 -3.5604307 -3.5567935 -3.5560952 -3.1242519 -3.1241942 -3.1238185 -3.1238008 -3.1234214 -3.1234069 -3.1233011 -3.1232939 -3.1225718 -3.1225524 -0.5937693 -0.5765317 -0.0070071 0.0471917 0.0485562 0.1013418 0.1265588 0.1504469 0.1973881 0.2455536 0.2488120 0.2607117 0.2904219 0.3030460 0.3617256 0.3947471 0.4096697 0.4645489 0.7636185 0.8319675 0.8931131 0.9157237 1.0176305 1.0813532 1.0919386 1.1465815 1.1476435 1.2611076 1.2727547 1.4898185 1.5691744 1.5959072 1.5965999 1.6457205 1.6921293 1.7801766 1.8958433 1.9311310 1.9751722 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 400.950 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.43750 638 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700821 -3.5669117 -3.5635458 -3.5604306 -3.5567941 -3.5560954 -3.1242565 -3.1242058 -3.1238228 -3.1238054 -3.1234259 -3.1234170 -3.1233082 -3.1233041 -3.1225749 -3.1225552 -0.5912311 -0.5790350 -0.0085958 0.0476648 0.0519406 0.0960056 0.1256088 0.1509026 0.1967779 0.2495323 0.2495789 0.2587938 0.2904168 0.3030597 0.3585192 0.3959608 0.4099276 0.4706367 0.7629456 0.8379567 0.8876852 0.9393368 1.0168562 1.0707816 1.0889239 1.1212302 1.1440985 1.2456338 1.3040603 1.4506990 1.5916892 1.5965386 1.6109060 1.6339599 1.6829318 1.7369683 1.9248299 1.9716661 1.9812816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 558.667 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.29167 0.50000 639 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5700823 -3.5669118 -3.5635459 -3.5604314 -3.5567950 -3.5560946 -3.1242581 -3.1242074 -3.1238219 -3.1238143 -3.1234269 -3.1234141 -3.1233099 -3.1233014 -3.1225761 -3.1225424 -0.5900406 -0.5802131 -0.0091556 0.0473792 0.0539058 0.0938334 0.1252706 0.1510484 0.1965710 0.2497933 0.2516651 0.2574178 0.2904150 0.3030472 0.3574134 0.3964242 0.4099990 0.4728072 0.7632489 0.8370387 0.8893451 0.9494148 1.0153755 1.0650990 1.0900687 1.1100958 1.1426586 1.2407532 1.3213352 1.4302515 1.5903824 1.6008273 1.6202717 1.6429876 1.6792939 1.7099889 1.9362130 1.9841932 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 576.744 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.00000 640 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5701064 -3.5674996 -3.5629769 -3.5604190 -3.5567287 -3.5561527 -3.1242613 -3.1242108 -3.1238385 -3.1238075 -3.1234006 -3.1233953 -3.1232917 -3.1232838 -3.1225293 -3.1225225 -0.5980029 -0.5662379 -0.0020625 0.0141367 0.0740917 0.1315087 0.1341830 0.1468789 0.2097752 0.2196722 0.2372908 0.2537755 0.2882870 0.3035717 0.3824806 0.3907210 0.3972493 0.4135324 0.7412278 0.7980343 0.8041000 0.9012085 1.0731213 1.1369409 1.1415779 1.1661985 1.1883781 1.3627019 1.4530176 1.4960620 1.5374527 1.5401676 1.6437264 1.6879552 1.7321591 1.7639916 1.8411198 1.8598754 1.8838360 1.9604816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.584 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.06250 641 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701064 -3.5674996 -3.5629773 -3.5604188 -3.5567289 -3.5561556 -3.1242625 -3.1242002 -3.1238301 -3.1238211 -3.1234427 -3.1233925 -3.1233002 -3.1232863 -3.1225639 -3.1225295 -0.5977053 -0.5665065 -0.0023287 0.0148423 0.0729063 0.1301880 0.1348045 0.1467989 0.2089770 0.2208746 0.2375891 0.2540510 0.2882827 0.3035582 0.3822501 0.3865654 0.4003774 0.4154891 0.7438961 0.7993698 0.8024222 0.9068244 1.0750123 1.1172084 1.1413266 1.1670462 1.2002437 1.3553217 1.4316374 1.4812281 1.5373104 1.5867621 1.6288372 1.7010949 1.7295901 1.7649560 1.8249838 1.8647101 1.8830626 1.9529362 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 418.614 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.12500 642 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701062 -3.5674992 -3.5629776 -3.5604188 -3.5567295 -3.5561562 -3.1242629 -3.1242033 -3.1238275 -3.1238088 -3.1234432 -3.1234178 -3.1233013 -3.1232894 -3.1225631 -3.1225610 -0.5968269 -0.5673011 -0.0031165 0.0169153 0.0698404 0.1267986 0.1357142 0.1467609 0.2072735 0.2237656 0.2384618 0.2547543 0.2882728 0.3035149 0.3794284 0.3821502 0.4042385 0.4210796 0.7516029 0.7891191 0.8150162 0.9193341 1.0794538 1.0839229 1.1395545 1.1672863 1.2148047 1.3253896 1.4141250 1.4470200 1.5781379 1.6079345 1.6326217 1.6947412 1.7317156 1.7806344 1.7942024 1.8756126 1.8919738 1.9340067 1.9903892 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 532.379 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.486 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.18750 643 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701061 -3.5674988 -3.5629759 -3.5604186 -3.5567288 -3.5561562 -3.1242553 -3.1241945 -3.1238202 -3.1237827 -3.1234253 -3.1234203 -3.1232956 -3.1232867 -3.1225644 -3.1225465 -0.5954118 -0.5685905 -0.0043754 0.0202061 0.0659760 0.1217354 0.1358388 0.1471816 0.2054147 0.2274261 0.2398050 0.2555946 0.2882660 0.3034658 0.3722299 0.3819663 0.4071163 0.4293388 0.7614762 0.7814169 0.8346761 0.9301673 1.0495525 1.0887767 1.1358780 1.1664774 1.2213691 1.2820049 1.3791135 1.4571176 1.5882230 1.6069162 1.6578848 1.6780073 1.7279653 1.7691635 1.8383715 1.8624064 1.9248089 1.9284138 1.9614693 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 535 2 allocate phsc 0.0 MB dimensions 535 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1531.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 537.300 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.957 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.25000 644 MATRIX SIZE 535 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701054 -3.5674993 -3.5629756 -3.5604185 -3.5567299 -3.5561541 -3.1242550 -3.1241964 -3.1238175 -3.1237825 -3.1234263 -3.1234125 -3.1232946 -3.1232820 -3.1225528 -3.1225401 -0.5935355 -0.5703188 -0.0059804 0.0244286 0.0623561 0.1154128 0.1348768 0.1480804 0.2037159 0.2313285 0.2414598 0.2561713 0.2882507 0.3034095 0.3652247 0.3823409 0.4091705 0.4389650 0.7617833 0.7908349 0.8597364 0.9293651 1.0274222 1.0963548 1.1287833 1.1634038 1.2239661 1.2403373 1.3413058 1.4863087 1.5754047 1.5922085 1.6530226 1.6750791 1.7296034 1.7909557 1.8487638 1.9017267 1.9171046 1.9370934 1.9689832 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1691.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1691.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 534.292 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.218 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.31250 645 MATRIX SIZE 534 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701059 -3.5674987 -3.5629761 -3.5604185 -3.5567280 -3.5561559 -3.1242481 -3.1242006 -3.1238184 -3.1237857 -3.1234284 -3.1234223 -3.1232880 -3.1232841 -3.1225480 -3.1225423 -0.5913151 -0.5723918 -0.0077110 0.0290884 0.0597159 0.1084241 0.1333321 0.1490473 0.2023213 0.2350667 0.2432799 0.2561820 0.2882313 0.3033610 0.3590682 0.3831331 0.4105788 0.4485717 0.7587887 0.8115022 0.8880395 0.9124864 1.0202318 1.0985255 1.1166336 1.1558778 1.2071805 1.2325253 1.3114106 1.5026390 1.5590562 1.5836223 1.6353288 1.6734517 1.7326055 1.8185973 1.8571686 1.8868770 1.9356742 1.9741240 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 554.921 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.37500 646 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701066 -3.5674991 -3.5629764 -3.5604182 -3.5567296 -3.5561563 -3.1242491 -3.1242022 -3.1238021 -3.1237919 -3.1234307 -3.1234218 -3.1233085 -3.1232983 -3.1225658 -3.1225493 -0.5889367 -0.5746464 -0.0092679 0.0334024 0.0584522 0.1016326 0.1318054 0.1497856 0.2012925 0.2381682 0.2452159 0.2555013 0.2882111 0.3033214 0.3542790 0.3840754 0.4114932 0.4567197 0.7596632 0.8332349 0.8897018 0.9166235 1.0183456 1.0898836 1.1050120 1.1426697 1.1873220 1.2508213 1.2919327 1.4713352 1.5707755 1.5993905 1.6181505 1.6710105 1.7261495 1.8069448 1.8707791 1.9003003 1.9478481 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1720.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1548.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 558.033 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.507 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.43750 647 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701065 -3.5674992 -3.5629766 -3.5604185 -3.5567302 -3.5561564 -3.1242498 -3.1242035 -3.1238007 -3.1237956 -3.1234322 -3.1234198 -3.1233179 -3.1233000 -3.1225684 -3.1225522 -0.5867790 -0.5767213 -0.0103504 0.0364067 0.0584515 0.0963342 0.1307270 0.1502216 0.2006644 0.2401808 0.2471153 0.2543529 0.2881958 0.3032995 0.3512390 0.3848308 0.4120121 0.4621657 0.7637063 0.8446485 0.8784358 0.9385289 1.0152957 1.0730182 1.1033607 1.1265077 1.1784007 1.2735832 1.2824113 1.4336934 1.5770431 1.6028752 1.6379794 1.6702910 1.7174991 1.7672882 1.8843836 1.9404422 1.9566828 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.33333 0.50000 648 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5701064 -3.5674999 -3.5629768 -3.5604182 -3.5567303 -3.5561553 -3.1242522 -3.1242088 -3.1238033 -3.1237983 -3.1234328 -3.1234163 -3.1233108 -3.1232919 -3.1225692 -3.1225367 -0.5857642 -0.5777071 -0.0107360 0.0374548 0.0587216 0.0942438 0.1303418 0.1503599 0.2004520 0.2408604 0.2481059 0.2536305 0.2881882 0.3033018 0.3501974 0.3851174 0.4121711 0.4640779 0.7662990 0.8431544 0.8806539 0.9461451 1.0149342 1.0633056 1.1085419 1.1151399 1.1760362 1.2777553 1.2876566 1.4162927 1.5808141 1.5957526 1.6637944 1.6680368 1.7138450 1.7430914 1.8890414 1.9596886 1.9748677 1.9934465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.120 1283.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 554.921 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.290 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.37500 0.00000 649 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700446 -3.5680505 -3.5624450 -3.5604888 -3.5566603 -3.5562186 -3.1242553 -3.1242197 -3.1238260 -3.1238066 -3.1234200 -3.1233918 -3.1232913 -3.1232843 -3.1225303 -3.1225214 -0.5916413 -0.5670466 -0.0074424 0.0045485 0.0868848 0.1342685 0.1345249 0.1486065 0.2153207 0.2169663 0.2333893 0.2477025 0.2868713 0.3038871 0.3704998 0.3798628 0.3996676 0.4112534 0.7381386 0.7874176 0.7988644 0.8790034 1.0844852 1.1348952 1.1786346 1.2046385 1.2192669 1.3755969 1.4249403 1.4831072 1.5446237 1.5584350 1.6470321 1.7138047 1.7649897 1.7908090 1.8115478 1.8181538 1.9161539 1.9254437 1.9710855 1.9881043 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 532.379 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.229 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.37500 0.06250 650 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5700448 -3.5680492 -3.5624446 -3.5604891 -3.5566599 -3.5562202 -3.1242544 -3.1242174 -3.1238239 -3.1238081 -3.1234316 -3.1234048 -3.1232900 -3.1232798 -3.1225622 -3.1225299 -0.5914000 -0.5672432 -0.0075629 0.0051585 0.0855359 0.1316760 0.1364825 0.1484288 0.2135232 0.2189223 0.2337962 0.2479912 0.2868651 0.3038263 0.3704717 0.3771897 0.4017504 0.4129011 0.7399322 0.7829878 0.8038544 0.8858935 1.0857011 1.1239747 1.1724217 1.1954167 1.2353805 1.3625156 1.4175024 1.4956293 1.5159393 1.5978637 1.6355019 1.7225757 1.7649909 1.7876091 1.7960942 1.8177450 1.9219832 1.9324187 1.9671194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.010 420.160 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.37500 0.12500 651 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5700454 -3.5680497 -3.5624457 -3.5604892 -3.5566612 -3.5562222 -3.1242593 -3.1242189 -3.1238278 -3.1237955 -3.1234406 -3.1234274 -3.1233057 -3.1232932 -3.1225680 -3.1225609 -0.5906884 -0.5678289 -0.0079235 0.0069369 0.0820559 0.1274805 0.1384887 0.1479395 0.2113017 0.2215598 0.2349917 0.2487480 0.2868425 0.3036642 0.3703219 0.3715020 0.4056806 0.4177610 0.7454864 0.7738868 0.8179949 0.9020373 1.0881348 1.0953511 1.1660468 1.1855914 1.2488317 1.3300667 1.4170833 1.4640626 1.5483711 1.6169662 1.6323303 1.7197772 1.7535073 1.7801390 1.8043924 1.8173101 1.9348841 1.9495944 1.9577871 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1439.458 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.010 417.070 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.37500 0.18750 652 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5700461 -3.5680487 -3.5624461 -3.5604886 -3.5566606 -3.5562217 -3.1242528 -3.1242186 -3.1238218 -3.1237977 -3.1234394 -3.1234331 -3.1233058 -3.1232896 -3.1225601 -3.1225489 -0.5895448 -0.5687823 -0.0085078 0.0097257 0.0776619 0.1217913 0.1398554 0.1475047 0.2093054 0.2241949 0.2368205 0.2497258 0.2868159 0.3034523 0.3647481 0.3705810 0.4092575 0.4252067 0.7525579 0.7689407 0.8393070 0.9193437 1.0580961 1.0953376 1.1629445 1.1696435 1.2487622 1.2979463 1.3970804 1.4670073 1.5707493 1.6008528 1.6390098 1.7143060 1.7424978 1.7771466 1.8124816 1.8566476 1.9291730 1.9489419 1.9808590 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 570.596 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.37500 0.25000 653 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5700456 -3.5680493 -3.5624457 -3.5604891 -3.5566616 -3.5562204 -3.1242542 -3.1242178 -3.1238198 -3.1237999 -3.1234467 -3.1234290 -3.1233035 -3.1232995 -3.1225578 -3.1225432 -0.5880349 -0.5700686 -0.0092731 0.0132374 0.0734878 0.1150690 0.1397452 0.1477444 0.2076012 0.2266840 0.2390424 0.2505808 0.2867707 0.3032177 0.3584598 0.3708257 0.4120173 0.4339019 0.7529702 0.7799130 0.8654896 0.9280583 1.0293931 1.1007419 1.1447088 1.1614565 1.2398095 1.2725662 1.3675679 1.4914095 1.5638454 1.5852217 1.6301154 1.7182287 1.7502236 1.7914749 1.8098465 1.9017263 1.9163912 1.9548788 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1548.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 543.348 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.572 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.37500 0.31250 654 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5700459 -3.5680484 -3.5624457 -3.5604883 -3.5566598 -3.5562222 -3.1242510 -3.1242140 -3.1238127 -3.1237925 -3.1234402 -3.1234369 -3.1233008 -3.1232885 -3.1225501 -3.1225437 -0.5862559 -0.5716239 -0.0101262 0.0170309 0.0703306 0.1079652 0.1384720 0.1484955 0.2062495 0.2288804 0.2413868 0.2510709 0.2867194 0.3030298 0.3530067 0.3712463 0.4139894 0.4423875 0.7538588 0.8005830 0.8932481 0.9183453 1.0167025 1.1009058 1.1194839 1.1596295 1.2267537 1.2553462 1.3462816 1.4915192 1.5523219 1.5899531 1.6142541 1.7226442 1.7642298 1.8087650 1.8195780 1.8745408 1.9403216 1.9928537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1399.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 570.336 Mflops Seclr4(Backtransform (CPU)) : 0.030 131.677 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.37500 0.37500 655 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5700459 -3.5680484 -3.5624457 -3.5604879 -3.5566604 -3.5562222 -3.1242462 -3.1242096 -3.1238117 -3.1237921 -3.1234366 -3.1234280 -3.1233006 -3.1232967 -3.1225684 -3.1225497 -0.5843594 -0.5733307 -0.0109224 0.0205003 0.0685775 0.1013205 0.1369727 0.1491943 0.2052656 0.2306231 0.2435982 0.2510747 0.2866663 0.3028926 0.3488086 0.3717299 0.4152826 0.4493441 0.7596420 0.8245308 0.8925662 0.9207736 1.0136479 1.0876867 1.1084988 1.1540668 1.2145168 1.2497996 1.3343472 1.4580576 1.5564356 1.5961990 1.6191007 1.7217955 1.7688869 1.8140620 1.8365526 1.8634674 1.9396373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1539.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 570.336 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.071 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.37500 0.43750 656 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5700454 -3.5680480 -3.5624459 -3.5604886 -3.5566614 -3.5562219 -3.1242472 -3.1242096 -3.1238099 -3.1237945 -3.1234362 -3.1234214 -3.1233050 -3.1232975 -3.1225701 -3.1225492 -0.5826445 -0.5749189 -0.0114914 0.0229574 0.0680852 0.0963018 0.1358628 0.1496290 0.2046729 0.2317569 0.2453537 0.2507170 0.2866236 0.3027958 0.3461578 0.3721152 0.4160063 0.4538416 0.7686134 0.8442193 0.8733289 0.9325357 1.0156799 1.0727544 1.1049899 1.1430821 1.2104987 1.2524808 1.3293154 1.4265050 1.5600360 1.5824796 1.6562591 1.7177034 1.7662194 1.7964029 1.8315602 1.9049140 1.9362621 1.9970061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1522.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 548.733 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.218 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.37500 0.50000 657 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700450 -3.5680483 -3.5624459 -3.5604882 -3.5566613 -3.5562225 -3.1242395 -3.1242034 -3.1237954 -3.1237948 -3.1234351 -3.1234097 -3.1233118 -3.1233018 -3.1225681 -3.1225554 -0.5818377 -0.5756814 -0.0116987 0.0238478 0.0681055 0.0943627 0.1354603 0.1497737 0.2044762 0.2321487 0.2460936 0.2504478 0.2866101 0.3027794 0.3452517 0.3722641 0.4162472 0.4553875 0.7737420 0.8469064 0.8717615 0.9320400 1.0221324 1.0627267 1.1054276 1.1368658 1.2101776 1.2553275 1.3282737 1.4134336 1.5628249 1.5758176 1.6796153 1.7104476 1.7654204 1.7812260 1.8331345 1.9291637 1.9488309 1.9631957 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1691.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 495.198 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.476 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.00000 658 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699001 -3.5685496 -3.5619608 -3.5606383 -3.5565874 -3.5562899 -3.1242492 -3.1242258 -3.1238181 -3.1237764 -3.1234110 -3.1234025 -3.1232874 -3.1232839 -3.1225335 -3.1225208 -0.5855733 -0.5687867 -0.0111890 -0.0033341 0.0995888 0.1326905 0.1368645 0.1482843 0.2166815 0.2195429 0.2316938 0.2421367 0.2871421 0.3029997 0.3610616 0.3702141 0.4018903 0.4092801 0.7381711 0.7721130 0.8038376 0.8585973 1.0952786 1.1309013 1.2030383 1.2376304 1.2526460 1.3719178 1.4258090 1.4801261 1.5433350 1.5729283 1.6573045 1.7276084 1.7441352 1.7485554 1.7962902 1.8621367 1.8936068 1.9322108 1.9628200 1.9804603 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.486 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.06250 659 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5698997 -3.5685507 -3.5619609 -3.5606393 -3.5565885 -3.5562899 -3.1242543 -3.1242276 -3.1238234 -3.1238054 -3.1234279 -3.1234162 -3.1232915 -3.1232835 -3.1225474 -3.1225464 -0.5853954 -0.5689080 -0.0111811 -0.0028362 0.0980788 0.1306612 0.1381263 0.1483302 0.2157951 0.2201837 0.2322248 0.2424698 0.2871301 0.3028864 0.3609462 0.3683573 0.4036788 0.4108348 0.7387578 0.7682560 0.8096248 0.8659943 1.0959474 1.1256882 1.1876432 1.2253432 1.2700704 1.3624101 1.4267533 1.4956396 1.5143620 1.5981609 1.6481340 1.7279883 1.7414406 1.7471063 1.7948211 1.8593881 1.8976109 1.9396364 1.9724561 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 538.338 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.510 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.12500 660 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699003 -3.5685502 -3.5619606 -3.5606392 -3.5565883 -3.5562908 -3.1242550 -3.1242285 -3.1238261 -3.1237998 -3.1234261 -3.1234204 -3.1232995 -3.1232869 -3.1225647 -3.1225516 -0.5848720 -0.5692702 -0.0111593 -0.0013903 0.0942106 0.1260609 0.1403786 0.1482233 0.2141661 0.2212153 0.2337155 0.2433784 0.2871034 0.3025955 0.3605431 0.3640607 0.4076677 0.4153467 0.7415178 0.7608787 0.8254369 0.8839346 1.0963326 1.1069227 1.1684205 1.2024614 1.2842837 1.3461556 1.4299994 1.4810867 1.5259059 1.6176049 1.6338693 1.7154255 1.7246370 1.7509403 1.8206510 1.8502495 1.9149138 1.9499072 1.9929556 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2668.383 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1455.482 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 547.361 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.596 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.29167 0.41667 0.18750 661 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699007 -3.5685503 -3.5619618 -3.5606388 -3.5565889 -3.5562911 -3.1242498 -3.1242321 -3.1238287 -3.1238140 -3.1234464 -3.1234333 -3.1233129 -3.1232865 -3.1225681 -3.1225548 -0.5840346 -0.5698656 -0.0111434 0.0008586 0.0892947 0.1199674 0.1424237 0.1477861 0.2124906 0.2221589 0.2358599 0.2446078 0.2870506 0.3022065 0.3580385 0.3609687 0.4118782 0.4220911 0.7460338 0.7580784 0.8482497 0.9052440 1.0698886 1.1021809 1.1596472 1.1708438 1.2835072 1.3287153 1.4207409 1.4769238 1.5476750 1.6106179 1.6223842 1.7064185 1.7165590 1.7582931 1.8356063 1.8759254 1.9356859 1.9527575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5366.306 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1341.577 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 564.874 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.103 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.25000 662 MATRIX SIZE 544 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699020 -3.5685498 -3.5619629 -3.5606389 -3.5565886 -3.5562920 -3.1242549 -3.1242263 -3.1238242 -3.1238191 -3.1234529 -3.1234391 -3.1233101 -3.1233067 -3.1225706 -3.1225432 -0.5829363 -0.5706792 -0.0111536 0.0036598 0.0844874 0.1131021 0.1433078 0.1475539 0.2109993 0.2230130 0.2382997 0.2458677 0.2869656 0.3018035 0.3531494 0.3604657 0.4154314 0.4297315 0.7480817 0.7683020 0.8749595 0.9220884 1.0365972 1.1013200 1.1370204 1.1581365 1.2713941 1.3070633 1.4023031 1.4912780 1.5489355 1.5975235 1.6096201 1.7092505 1.7308508 1.7649537 1.8328320 1.9224225 1.9355233 1.9779010 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.218 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.31250 663 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699018 -3.5685494 -3.5619625 -3.5606387 -3.5565877 -3.5562925 -3.1242533 -3.1242267 -3.1238247 -3.1238177 -3.1234513 -3.1234376 -3.1233074 -3.1232951 -3.1225556 -3.1225528 -0.5816529 -0.5716765 -0.0112022 0.0066526 0.0805937 0.1061790 0.1426578 0.1480512 0.2097901 0.2237566 0.2407091 0.2469304 0.2868655 0.3014631 0.3487610 0.3602573 0.4180858 0.4368871 0.7531518 0.7872524 0.9006295 0.9234817 1.0164119 1.0869668 1.1214528 1.1573379 1.2501943 1.2858705 1.3900821 1.4823348 1.5488441 1.5927366 1.6037957 1.7153724 1.7565979 1.7762709 1.8345319 1.9001724 1.9691635 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 583.200 Mflops Seclr4(Backtransform (CPU)) : 0.020 200.475 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.37500 664 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699012 -3.5685495 -3.5619620 -3.5606391 -3.5565892 -3.5562923 -3.1242493 -3.1242264 -3.1238230 -3.1238133 -3.1234500 -3.1234368 -3.1233106 -3.1233006 -3.1225710 -3.1225599 -0.5802977 -0.5727895 -0.0112785 0.0093661 0.0780549 0.0999801 0.1414717 0.1486726 0.2089056 0.2243465 0.2428042 0.2476273 0.2867631 0.3012099 0.3453706 0.3601692 0.4198611 0.4425015 0.7637107 0.8107907 0.8989281 0.9242439 1.0124311 1.0725715 1.1158756 1.1569095 1.2289784 1.2673292 1.3842137 1.4556619 1.5514901 1.5773185 1.6275051 1.7153416 1.7718230 1.8062288 1.8436334 1.8728429 1.9570117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1539.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 570.336 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.071 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.43750 665 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5698999 -3.5685489 -3.5619621 -3.5606388 -3.5565894 -3.5562918 -3.1242429 -3.1242208 -3.1238201 -3.1238045 -3.1234352 -3.1234289 -3.1233032 -3.1232984 -3.1225725 -3.1225551 -0.5790824 -0.5738426 -0.0113480 0.0112844 0.0768818 0.0954705 0.1405314 0.1490684 0.2083750 0.2247295 0.2443110 0.2479411 0.2866865 0.3010685 0.3432284 0.3601501 0.4208604 0.4460044 0.7773641 0.8340801 0.8764941 0.9223978 1.0215333 1.0676462 1.1096269 1.1526022 1.2226460 1.2494016 1.3824753 1.4334067 1.5529148 1.5653688 1.6546281 1.7095381 1.7879045 1.8214276 1.8426591 1.8775737 1.9415695 1.9733633 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1522.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.390 520.592 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.609 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.41667 0.50000 666 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699004 -3.5685482 -3.5619621 -3.5606378 -3.5565889 -3.5562926 -3.1242401 -3.1242129 -3.1238077 -3.1237985 -3.1234354 -3.1234167 -3.1233114 -3.1232941 -3.1225715 -3.1225638 -0.5785128 -0.5743549 -0.0113765 0.0119801 0.0766134 0.0937652 0.1401847 0.1491979 0.2082002 0.2248628 0.2448829 0.2479933 0.2866596 0.3010313 0.3424953 0.3601504 0.4211769 0.4471841 0.7850496 0.8443241 0.8673655 0.9148708 1.0323636 1.0627952 1.1070749 1.1488900 1.2312231 1.2340506 1.3824367 1.4248405 1.5549162 1.5594400 1.6684026 1.7040714 1.8086806 1.8111817 1.8299978 1.9103579 1.9375781 1.9393100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1399.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 570.336 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.698 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.00000 667 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696742 -3.5689925 -3.5615318 -3.5608658 -3.5565131 -3.5563632 -3.1242510 -3.1242403 -3.1238187 -3.1238125 -3.1234155 -3.1234054 -3.1232843 -3.1232807 -3.1225354 -3.1225354 -0.5800621 -0.5715464 -0.0128812 -0.0090091 0.1114155 0.1285071 0.1395359 0.1457874 0.2183677 0.2213155 0.2319947 0.2374653 0.2898860 0.2998252 0.3563867 0.3623232 0.4038863 0.4074720 0.7416895 0.7589941 0.8126901 0.8404637 1.1059969 1.1245648 1.2238875 1.2436764 1.2916549 1.3466811 1.4567736 1.4894016 1.5370719 1.5720956 1.6748966 1.7006831 1.7191341 1.7198997 1.8060188 1.8571714 1.9205611 1.9295216 1.9415263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 546.389 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.229 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.06250 668 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696734 -3.5689931 -3.5615320 -3.5608663 -3.5565140 -3.5563629 -3.1242551 -3.1242380 -3.1238192 -3.1238116 -3.1234286 -3.1234208 -3.1232909 -3.1232816 -3.1225516 -3.1225483 -0.5799540 -0.5715905 -0.0127471 -0.0086296 0.1097353 0.1266328 0.1404426 0.1462141 0.2179020 0.2212153 0.2325743 0.2378817 0.2898599 0.2997104 0.3560274 0.3610779 0.4055564 0.4090340 0.7409888 0.7560004 0.8192144 0.8478851 1.1061328 1.1223949 1.2040110 1.2293778 1.3060226 1.3515069 1.4544017 1.4935977 1.5244173 1.5841762 1.6666055 1.7002492 1.7117947 1.7175057 1.8122676 1.8650771 1.9181674 1.9397089 1.9584358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1423.553 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.12500 669 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696732 -3.5689933 -3.5615314 -3.5608656 -3.5565140 -3.5563638 -3.1242468 -3.1242319 -3.1238225 -3.1238097 -3.1234352 -3.1234218 -3.1233008 -3.1232842 -3.1225650 -3.1225532 -0.5796373 -0.5717232 -0.0123628 -0.0075303 0.1054762 0.1219524 0.1423817 0.1469354 0.2167722 0.2209091 0.2341189 0.2390092 0.2897901 0.2994128 0.3550494 0.3580463 0.4096461 0.4133621 0.7408714 0.7507364 0.8364328 0.8663555 1.1051343 1.1130987 1.1732842 1.1963773 1.3216251 1.3565288 1.4508696 1.4868685 1.5272712 1.5979547 1.6487359 1.6843665 1.7035341 1.7131817 1.8418143 1.8869015 1.9137364 1.9620593 1.9898335 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 589.704 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.18750 670 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696742 -3.5689928 -3.5615321 -3.5608658 -3.5565143 -3.5563637 -3.1242478 -3.1242349 -3.1238260 -3.1238197 -3.1234403 -3.1234221 -3.1233061 -3.1232995 -3.1225665 -3.1225583 -0.5791357 -0.5719488 -0.0117776 -0.0058334 0.1000305 0.1157970 0.1442817 0.1472917 0.2154017 0.2204839 0.2362575 0.2405746 0.2896701 0.2989978 0.3532415 0.3548507 0.4145013 0.4194711 0.7432814 0.7496974 0.8602118 0.8897084 1.0844478 1.1047853 1.1545987 1.1612380 1.3205107 1.3480301 1.4471585 1.4806332 1.5444606 1.6025912 1.6261895 1.6674209 1.6962560 1.7201176 1.8851046 1.9073931 1.9295685 1.9779095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 555.580 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.877 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.25000 671 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696748 -3.5689923 -3.5615325 -3.5608650 -3.5565130 -3.5563642 -3.1242418 -3.1242356 -3.1238243 -3.1238081 -3.1234453 -3.1234309 -3.1233091 -3.1233041 -3.1225453 -3.1225418 -0.5784875 -0.5722709 -0.0110740 -0.0037340 0.0945258 0.1091212 0.1454754 0.1473315 0.2140953 0.2200505 0.2386045 0.2422908 0.2895164 0.2985783 0.3499557 0.3531774 0.4189647 0.4260284 0.7474873 0.7582412 0.8865958 0.9117865 1.0506336 1.0889813 1.1361731 1.1510232 1.3033313 1.3259115 1.4402221 1.4846145 1.5540278 1.5946309 1.6105630 1.6612415 1.7103610 1.7283412 1.8940305 1.9524700 1.9654393 1.9839540 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1447.455 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.410 517.789 Mflops Seclr4(Backtransform (CPU)) : 0.010 403.925 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.29167 0.45833 0.31250 672 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696753 -3.5689918 -3.5615332 -3.5608651 -3.5565142 -3.5563656 -3.1242472 -3.1242306 -3.1238186 -3.1238111 -3.1234517 -3.1234413 -3.1233147 -3.1233043 -3.1225567 -3.1225555 -0.5777452 -0.5726877 -0.0103580 -0.0015126 0.0897544 0.1026903 0.1454640 0.1476466 0.2129909 0.2196762 0.2408574 0.2438787 0.2893390 0.2982077 0.3467468 0.3520582 0.4224839 0.4318347 0.7566536 0.7745146 0.9090747 0.9231527 1.0248671 1.0640641 1.1299836 1.1493340 1.2754713 1.2996846 1.4350372 1.4777966 1.5585415 1.5805909 1.6088927 1.6616675 1.7362823 1.7486622 1.8921590 1.9478936 1.9843115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5161.805 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1290.451 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 543.348 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.37500 673 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696737 -3.5689916 -3.5615338 -3.5608649 -3.5565141 -3.5563650 -3.1242418 -3.1242288 -3.1238219 -3.1238081 -3.1234493 -3.1234246 -3.1232954 -3.1232943 -3.1225554 -3.1225534 -0.5769789 -0.5731765 -0.0097413 0.0004860 0.0862427 0.0972112 0.1448342 0.1480515 0.2121800 0.2193961 0.2427548 0.2451439 0.2891835 0.2979366 0.3442330 0.3512371 0.4249136 0.4361895 0.7715691 0.7961161 0.9071218 0.9224827 1.0195650 1.0532644 1.1261919 1.1488151 1.2472479 1.2731915 1.4321123 1.4623034 1.5598581 1.5694092 1.6170153 1.6599016 1.7618729 1.7896068 1.8890889 1.9204322 1.9704503 1.9941250 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 593.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.074 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.43750 674 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5696738 -3.5689921 -3.5615332 -3.5608652 -3.5565149 -3.5563654 -3.1242385 -3.1242290 -3.1238236 -3.1238209 -3.1234408 -3.1234361 -3.1233093 -3.1233014 -3.1225729 -3.1225679 -0.5763089 -0.5736617 -0.0093252 0.0018859 0.0842202 0.0934102 0.1442671 0.1482765 0.2116795 0.2192235 0.2440400 0.2459193 0.2890699 0.2977755 0.3426392 0.3507279 0.4262873 0.4388039 0.7893250 0.8191939 0.8851802 0.9097460 1.0321513 1.0576327 1.1201134 1.1471668 1.2300253 1.2494990 1.4309280 1.4491001 1.5577946 1.5635803 1.6285770 1.6541307 1.7955145 1.8347974 1.8716198 1.8990467 1.9508241 1.9670012 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.45833 0.50000 675 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5696740 -3.5689929 -3.5615333 -3.5608664 -3.5565158 -3.5563655 -3.1242409 -3.1242396 -3.1238276 -3.1238223 -3.1234532 -3.1234456 -3.1233180 -3.1233016 -3.1225742 -3.1225707 -0.5760006 -0.5739055 -0.0091791 0.0023910 0.0835938 0.0920191 0.1440478 0.1483429 0.2115126 0.2191655 0.2445020 0.2461736 0.2890226 0.2977123 0.3420860 0.3505487 0.4267274 0.4396664 0.7993425 0.8316535 0.8730270 0.8983794 1.0429796 1.0596912 1.1162175 1.1454841 1.2279445 1.2367147 1.4308800 1.4439040 1.5565276 1.5618879 1.6358737 1.6489189 1.8305008 1.8382461 1.8681314 1.8854276 1.9339917 1.9598461 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.130 1197.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 610.670 Mflops Seclr4(Backtransform (CPU)) : 0.010 419.694 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.50000 0.00000 676 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5693700 -3.5693700 -3.5611649 -3.5611649 -3.5564382 -3.5564382 -3.1242467 -3.1242467 -3.1238167 -3.1238167 -3.1234173 -3.1234173 -3.1232846 -3.1232846 -3.1225378 -3.1225378 -0.5753324 -0.5753324 -0.0122057 -0.0122057 0.1213693 0.1213693 0.1425277 0.1425277 0.2205253 0.2205253 0.2340041 0.2340041 0.2947457 0.2947457 0.3572039 0.3572039 0.4057143 0.4057143 0.7487079 0.7487079 0.8250296 0.8250296 1.1160381 1.1160381 1.2386282 1.2386282 1.3205790 1.3205790 1.4853465 1.4853465 1.5489372 1.5489372 1.6958025 1.6958025 1.6987105 1.6987105 1.8289390 1.8289390 1.9259256 1.9259256 1.9830051 1.9830051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 636.218 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.410 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.50000 0.06250 677 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693699 -3.5693699 -3.5611653 -3.5611653 -3.5564387 -3.5564387 -3.1242486 -3.1242486 -3.1238176 -3.1238176 -3.1234312 -3.1234312 -3.1232903 -3.1232903 -3.1225529 -3.1225529 -0.5752990 -0.5752990 -0.0119486 -0.0119486 0.1195479 0.1195479 0.1432460 0.1432460 0.2201854 0.2201854 0.2345164 0.2345164 0.2946744 0.2946744 0.3564566 0.3564566 0.4073164 0.4073164 0.7467855 0.7467855 0.8321261 0.8321261 1.1153814 1.1153814 1.2194457 1.2194457 1.3332714 1.3332714 1.4806473 1.4806473 1.5523030 1.5523030 1.6873725 1.6873725 1.6973576 1.6973576 1.8366866 1.8366866 1.9397695 1.9397695 1.9831166 1.9831166 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 648.837 Mflops Seclr4(Backtransform (CPU)) : 0.020 209.847 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.50000 0.12500 678 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693691 -3.5693691 -3.5611645 -3.5611645 -3.5564382 -3.5564382 -3.1242401 -3.1242401 -3.1238148 -3.1238148 -3.1234336 -3.1234336 -3.1232824 -3.1232824 -3.1225626 -3.1225626 -0.5752028 -0.5752028 -0.0112044 -0.0112044 0.1149766 0.1149766 0.1447021 0.1447021 0.2193212 0.2193212 0.2358924 0.2358924 0.2944973 0.2944973 0.3545601 0.3545601 0.4115231 0.4115231 0.7439610 0.7439610 0.8502857 0.8502857 1.1118364 1.1118364 1.1836758 1.1836758 1.3481176 1.3481176 1.4723190 1.4723190 1.5608861 1.5608861 1.6661530 1.6661530 1.6945177 1.6945177 1.8641155 1.8641155 1.9610775 1.9610775 1.9916061 1.9916061 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 599.863 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.29167 0.50000 0.18750 679 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693699 -3.5693699 -3.5611647 -3.5611647 -3.5564384 -3.5564384 -3.1242402 -3.1242402 -3.1238175 -3.1238175 -3.1234279 -3.1234279 -3.1233030 -3.1233030 -3.1225543 -3.1225543 -0.5750591 -0.5750591 -0.0100623 -0.0100623 0.1090716 0.1090716 0.1459658 0.1459658 0.2182174 0.2182174 0.2377935 0.2377935 0.2942316 0.2942316 0.3521546 0.3521546 0.4170068 0.4170068 0.7445826 0.7445826 0.8743170 0.8743170 1.0981509 1.0981509 1.1544208 1.1544208 1.3448192 1.3448192 1.4691657 1.4691657 1.5711045 1.5711045 1.6415966 1.6415966 1.6961461 1.6961461 1.9081864 1.9081864 1.9645530 1.9645530 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 656.100 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.29167 0.50000 0.25000 680 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693691 -3.5693691 -3.5611649 -3.5611649 -3.5564384 -3.5564384 -3.1242404 -3.1242404 -3.1238142 -3.1238142 -3.1234225 -3.1234225 -3.1233084 -3.1233084 -3.1225457 -3.1225457 -0.5748889 -0.5748889 -0.0086594 -0.0086594 0.1028937 0.1028937 0.1467056 0.1467056 0.2171307 0.2171307 0.2398862 0.2398862 0.2939371 0.2939371 0.3497394 0.3497394 0.4224896 0.4224896 0.7510350 0.7510350 0.8993129 0.8993129 1.0693661 1.0693661 1.1428515 1.1428515 1.3237006 1.3237006 1.4694707 1.4694707 1.5760267 1.5760267 1.6253482 1.6253482 1.7076660 1.7076660 1.9473220 1.9473220 1.9780140 1.9780140 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 732.046 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.29167 0.50000 0.31250 681 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693690 -3.5693690 -3.5611656 -3.5611656 -3.5564394 -3.5564394 -3.1242397 -3.1242397 -3.1238289 -3.1238289 -3.1234363 -3.1234363 -3.1233081 -3.1233081 -3.1225608 -3.1225608 -0.5747188 -0.5747188 -0.0071932 -0.0071932 0.0972237 0.0972237 0.1469652 0.1469652 0.2161875 0.2161875 0.2418769 0.2418769 0.2936557 0.2936557 0.3476145 0.3476145 0.4270667 0.4270667 0.7639898 0.7639898 0.9173671 0.9173671 1.0419289 1.0419289 1.1397494 1.1397494 1.2941395 1.2941395 1.4667610 1.4667610 1.5738971 1.5738971 1.6187507 1.6187507 1.7331088 1.7331088 1.9476587 1.9476587 1.9951325 1.9951325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 656.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.29167 0.50000 0.37500 682 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693696 -3.5693696 -3.5611657 -3.5611657 -3.5564395 -3.5564395 -3.1242421 -3.1242421 -3.1238267 -3.1238267 -3.1234485 -3.1234485 -3.1232984 -3.1232984 -3.1225576 -3.1225576 -0.5745747 -0.5745747 -0.0058911 -0.0058911 0.0926789 0.0926789 0.1469310 0.1469310 0.2154858 0.2154858 0.2435164 0.2435164 0.2934364 0.2934364 0.3459600 0.3459600 0.4303442 0.4303442 0.7826383 0.7826383 0.9157551 0.9157551 1.0343938 1.0343938 1.1375802 1.1375802 1.2642071 1.2642071 1.4605989 1.4605989 1.5725204 1.5725204 1.6140487 1.6140487 1.7702803 1.7702803 1.9343139 1.9343139 1.9737040 1.9737040 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 656.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.29167 0.50000 0.43750 683 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5693697 -3.5693697 -3.5611656 -3.5611656 -3.5564403 -3.5564403 -3.1242415 -3.1242415 -3.1238245 -3.1238245 -3.1234500 -3.1234500 -3.1233085 -3.1233085 -3.1225717 -3.1225717 -0.5744782 -0.5744782 -0.0049886 -0.0049886 0.0897406 0.0897406 0.1468109 0.1468109 0.2150535 0.2150535 0.2445922 0.2445922 0.2932889 0.2932889 0.3449100 0.3449100 0.4322514 0.4322514 0.8036462 0.8036462 0.8967594 0.8967594 1.0450239 1.0450239 1.1338501 1.1338501 1.2413018 1.2413018 1.4547074 1.4547074 1.5737018 1.5737018 1.6095533 1.6095533 1.8138631 1.8138631 1.9022586 1.9022586 1.9640443 1.9640443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 715.958 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.29167 0.50000 0.50000 684 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5693697 -3.5693697 -3.5611645 -3.5611645 -3.5564399 -3.5564399 -3.1242399 -3.1242399 -3.1238095 -3.1238095 -3.1234535 -3.1234535 -3.1233001 -3.1233001 -3.1225674 -3.1225674 -0.5744443 -0.5744443 -0.0046638 -0.0046638 0.0887239 0.0887239 0.1467532 0.1467532 0.2149126 0.2149126 0.2449704 0.2449704 0.2932411 0.2932411 0.3445563 0.3445563 0.4328740 0.4328740 0.8154538 0.8154538 0.8840998 0.8840998 1.0525706 1.0525706 1.1311493 1.1311493 1.2326053 1.2326053 1.4523716 1.4523716 1.5747061 1.5747061 1.6075248 1.6075248 1.8570062 1.8570062 1.8618155 1.8618155 1.9620566 1.9620566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1539.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 641.628 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.33333 0.00000 685 MATRIX SIZE 536 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5702083 -3.5680673 -3.5624308 -3.5603308 -3.5566763 -3.5562025 -3.1242530 -3.1242142 -3.1238360 -3.1238050 -3.1234267 -3.1234031 -3.1232863 -3.1232735 -3.1225307 -3.1225173 -0.5921157 -0.5656802 -0.0085101 0.0047297 0.0858537 0.1347312 0.1368218 0.1505566 0.2149494 0.2168021 0.2299048 0.2468159 0.2873467 0.3042467 0.3749667 0.3801949 0.3947137 0.4095669 0.7315626 0.7848283 0.7910883 0.8781227 1.1167797 1.1633939 1.1691373 1.1878506 1.2077104 1.3620014 1.4587959 1.5117151 1.5223955 1.5237070 1.6735752 1.7183104 1.7533761 1.7769327 1.8279156 1.8532975 1.8897897 1.9725268 1.9920114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 684.403 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.290 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.33333 0.06250 686 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702092 -3.5680658 -3.5624302 -3.5603308 -3.5566757 -3.5562038 -3.1242582 -3.1242148 -3.1238336 -3.1237665 -3.1234356 -3.1234036 -3.1232830 -3.1232823 -3.1225586 -3.1225239 -0.5918613 -0.5658983 -0.0085719 0.0055134 0.0843120 0.1334848 0.1374912 0.1501646 0.2128610 0.2192167 0.2302526 0.2471316 0.2873351 0.3042459 0.3747564 0.3771665 0.3967601 0.4113944 0.7346814 0.7805297 0.7952113 0.8850894 1.1168583 1.1413823 1.1623724 1.2076205 1.2078002 1.3536213 1.4406346 1.4749390 1.5424528 1.5715970 1.6605752 1.7310958 1.7460303 1.7714906 1.8174365 1.8519523 1.9007391 1.9802779 1.9822389 1.9932667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.33333 0.12500 687 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702100 -3.5680659 -3.5624317 -3.5603308 -3.5566767 -3.5562069 -3.1242587 -3.1242163 -3.1238362 -3.1237707 -3.1234393 -3.1234300 -3.1233095 -3.1232885 -3.1225671 -3.1225576 -0.5911111 -0.5665440 -0.0087645 0.0078231 0.0802853 0.1298657 0.1389429 0.1492095 0.2103798 0.2225885 0.2312153 0.2479527 0.2872914 0.3042368 0.3707882 0.3742667 0.4003845 0.4165198 0.7433002 0.7720132 0.8072904 0.9016128 1.0957161 1.1259296 1.1589544 1.2072131 1.2221796 1.3207206 1.4292656 1.4408573 1.5820192 1.6182835 1.6423211 1.7293032 1.7327171 1.7574288 1.8280946 1.8471741 1.9264180 1.9470655 1.9790079 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1979.255 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 703.735 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.023 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.33333 0.18750 688 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702086 -3.5680670 -3.5624306 -3.5603312 -3.5566767 -3.5562063 -3.1242609 -3.1242109 -3.1238259 -3.1237735 -3.1234402 -3.1234354 -3.1233042 -3.1232928 -3.1225653 -3.1225515 -0.5899043 -0.5675941 -0.0090879 0.0115346 0.0750228 0.1242521 0.1399062 0.1483995 0.2081933 0.2261442 0.2326280 0.2490038 0.2872353 0.3042291 0.3635616 0.3737834 0.4036851 0.4240750 0.7515382 0.7703477 0.8265307 0.9197829 1.0570253 1.1305398 1.1519851 1.2062159 1.2245324 1.2744758 1.3883522 1.4654351 1.5934209 1.6259785 1.6591950 1.7110663 1.7233514 1.7544284 1.8379779 1.8741167 1.9241505 1.9565251 1.9650359 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 632.690 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.996 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.25000 689 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702081 -3.5680661 -3.5624308 -3.5603325 -3.5566779 -3.5562041 -3.1242607 -3.1242012 -3.1238200 -3.1237967 -3.1234394 -3.1234328 -3.1233034 -3.1232907 -3.1225583 -3.1225432 -0.5883074 -0.5690056 -0.0095385 0.0163982 0.0696645 0.1171958 0.1393950 0.1484745 0.2063552 0.2297189 0.2342580 0.2498927 0.2871625 0.3042259 0.3565608 0.3735027 0.4062591 0.4328122 0.7508002 0.7866851 0.8517519 0.9294637 1.0264161 1.1346771 1.1394794 1.2045365 1.2187386 1.2319639 1.3548875 1.4958554 1.5698474 1.6187913 1.6822829 1.7011892 1.7067912 1.7883061 1.8299185 1.9189842 1.9208334 1.9407976 1.9994103 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 535 2 allocate phsc 0.0 MB dimensions 535 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1701.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1701.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 583.354 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.559 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.31250 690 MATRIX SIZE 535 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702081 -3.5680650 -3.5624306 -3.5603325 -3.5566758 -3.5562057 -3.1242434 -3.1241992 -3.1238181 -3.1237974 -3.1234312 -3.1234294 -3.1232985 -3.1232852 -3.1225506 -3.1225503 -0.5864219 -0.5707054 -0.0100676 0.0219952 0.0649997 0.1094601 0.1378502 0.1491400 0.2049087 0.2331303 0.2358242 0.2503596 0.2870893 0.3042222 0.3504618 0.3734835 0.4081190 0.4413484 0.7516802 0.8107903 0.8814208 0.9185183 1.0143040 1.1196666 1.1305336 1.1944561 1.2025769 1.2217744 1.3308974 1.4940662 1.5664560 1.6215780 1.6747816 1.6876675 1.7077339 1.8323009 1.8362054 1.8856443 1.9272557 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 741.528 Mflops Seclr4(Backtransform (CPU)) : 0.030 132.662 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.33333 0.37500 691 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702092 -3.5680655 -3.5624311 -3.5603326 -3.5566770 -3.5562060 -3.1242475 -3.1242092 -3.1238226 -3.1238016 -3.1234387 -3.1234366 -3.1233033 -3.1233023 -3.1225727 -3.1225549 -0.5844064 -0.5725647 -0.0105814 0.0275942 0.0614766 0.1020713 0.1362102 0.1497784 0.2038574 0.2361054 0.2371348 0.2503038 0.2870098 0.3042274 0.3457656 0.3736426 0.4093559 0.4483658 0.7576637 0.8368797 0.8929981 0.9133359 1.0109654 1.0933645 1.1191480 1.1733250 1.2009447 1.2306861 1.3162421 1.4568416 1.5938782 1.6346246 1.6655147 1.6712650 1.7059403 1.8388655 1.8427569 1.8902530 1.9376191 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 656.100 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.33333 0.43750 692 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702103 -3.5680655 -3.5624313 -3.5603325 -3.5566772 -3.5562064 -3.1242485 -3.1242101 -3.1238216 -3.1238096 -3.1234383 -3.1234368 -3.1233157 -3.1233040 -3.1225752 -3.1225582 -0.5825781 -0.5742887 -0.0109596 0.0320178 0.0593150 0.0964666 0.1350437 0.1501818 0.2032235 0.2380035 0.2382859 0.2499297 0.2869534 0.3042335 0.3428133 0.3738372 0.4100538 0.4529121 0.7668900 0.8567131 0.8717398 0.9429629 1.0019322 1.0660681 1.1151793 1.1577373 1.1999549 1.2456764 1.3088522 1.4231213 1.6133131 1.6435140 1.6598314 1.6762460 1.7008939 1.7981874 1.8519071 1.9342247 1.9455750 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 593.222 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.33333 0.50000 693 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5702092 -3.5680648 -3.5624314 -3.5603333 -3.5566776 -3.5562052 -3.1242491 -3.1242096 -3.1238181 -3.1238116 -3.1234384 -3.1234303 -3.1233005 -3.1232956 -3.1225758 -3.1225441 -0.5817153 -0.5751143 -0.0110979 0.0337600 0.0585897 0.0943130 0.1346275 0.1503153 0.2030148 0.2383131 0.2391295 0.2497083 0.2869347 0.3042201 0.3418067 0.3739225 0.4102827 0.4544799 0.7721601 0.8537068 0.8742259 0.9575163 0.9953448 1.0520912 1.1168446 1.1504727 1.1996339 1.2535281 1.3066591 1.4090742 1.6229537 1.6362609 1.6579722 1.6943500 1.6986141 1.7751150 1.8552419 1.9482091 1.9656479 1.9810195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 532 2 allocate phsc 0.0 MB dimensions 532 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1672.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1505.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 647.608 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.795 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.37500 0.00000 694 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702243 -3.5685837 -3.5619313 -3.5603272 -3.5566191 -3.5562566 -3.1242483 -3.1242183 -3.1238258 -3.1237752 -3.1234122 -3.1234002 -3.1232779 -3.1232742 -3.1225314 -3.1225171 -0.5863114 -0.5658409 -0.0138336 -0.0038652 0.0979756 0.1374535 0.1376288 0.1530640 0.2159741 0.2200980 0.2249644 0.2400486 0.2870208 0.3048190 0.3640061 0.3697511 0.3956768 0.4069185 0.7250634 0.7669939 0.7885945 0.8565759 1.1401523 1.1817018 1.1971874 1.2209332 1.2373598 1.3687806 1.4417155 1.4955595 1.5294591 1.5361951 1.6837307 1.7395302 1.7565122 1.7998631 1.8044821 1.8332446 1.9401950 1.9484183 1.9656665 1.9725111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1711.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 662.325 Mflops Seclr4(Backtransform (CPU)) : 0.010 416.579 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.37500 0.06250 695 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702247 -3.5685843 -3.5619320 -3.5603267 -3.5566194 -3.5562583 -3.1242510 -3.1242181 -3.1238268 -3.1237766 -3.1234401 -3.1234074 -3.1232906 -3.1232784 -3.1225569 -3.1225303 -0.5861065 -0.5660026 -0.0137330 -0.0031052 0.0962023 0.1355605 0.1389323 0.1526205 0.2147726 0.2212134 0.2254880 0.2404251 0.2869951 0.3048035 0.3637908 0.3674576 0.3972342 0.4085568 0.7278775 0.7634678 0.7929413 0.8639784 1.1381015 1.1604658 1.2004189 1.2180881 1.2475874 1.3572922 1.4312819 1.4875815 1.5221271 1.5787396 1.6746918 1.7437644 1.7481527 1.7963431 1.8010213 1.8319393 1.9485215 1.9531745 1.9660916 1.9916377 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 677.265 Mflops Seclr4(Backtransform (CPU)) : 0.010 422.820 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.37500 0.12500 696 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702252 -3.5685837 -3.5619330 -3.5603261 -3.5566204 -3.5562594 -3.1242525 -3.1242188 -3.1238152 -3.1237824 -3.1234400 -3.1234319 -3.1233010 -3.1232859 -3.1225615 -3.1225596 -0.5855029 -0.5664823 -0.0134414 -0.0008735 0.0916017 0.1314088 0.1409374 0.1514015 0.2127051 0.2230688 0.2270044 0.2414234 0.2869188 0.3047486 0.3618729 0.3633793 0.4005669 0.4131933 0.7355315 0.7573426 0.8056199 0.8822282 1.1110049 1.1484833 1.1950735 1.2157858 1.2551309 1.3233347 1.4320347 1.4545434 1.5576898 1.6197245 1.6599747 1.7242422 1.7477544 1.7826231 1.7986857 1.8505590 1.9506006 1.9522592 1.9786468 1.9995112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1759.338 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 603.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.37500 0.18750 697 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702252 -3.5685845 -3.5619336 -3.5603265 -3.5566200 -3.5562604 -3.1242573 -3.1242165 -3.1238145 -3.1237873 -3.1234505 -3.1234366 -3.1233095 -3.1232927 -3.1225651 -3.1225450 -0.5845342 -0.5672654 -0.0130025 0.0026903 0.0855845 0.1252097 0.1428005 0.1498328 0.2106983 0.2248538 0.2291753 0.2427570 0.2867948 0.3046791 0.3554185 0.3625677 0.4039997 0.4199764 0.7418500 0.7600557 0.8256412 0.9045701 1.0686711 1.1489337 1.1800357 1.2135902 1.2475340 1.2877000 1.4049466 1.4739331 1.5683602 1.6416662 1.6526574 1.7291421 1.7378809 1.7675410 1.7956681 1.8938673 1.9311734 1.9480137 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 692.093 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.37500 0.25000 698 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702248 -3.5685840 -3.5619333 -3.5603261 -3.5566205 -3.5562581 -3.1242491 -3.1242184 -3.1238101 -3.1237908 -3.1234536 -3.1234383 -3.1233075 -3.1232852 -3.1225533 -3.1225363 -0.5832565 -0.5683228 -0.0124814 0.0073193 0.0793831 0.1176299 0.1433359 0.1489004 0.2089759 0.2265351 0.2315618 0.2440724 0.2866420 0.3046111 0.3490454 0.3618005 0.4068859 0.4276438 0.7433295 0.7778223 0.8516284 0.9233750 1.0300547 1.1438213 1.1569631 1.2102183 1.2291170 1.2643004 1.3788141 1.4985815 1.5557897 1.6312966 1.6711293 1.7212194 1.7503995 1.7767757 1.7922698 1.9096908 1.9307832 1.9661022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1720.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1720.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 711.973 Mflops Seclr4(Backtransform (CPU)) : 0.030 132.169 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.37500 0.31250 699 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702249 -3.5685832 -3.5619337 -3.5603263 -3.5566193 -3.5562601 -3.1242491 -3.1242143 -3.1238051 -3.1237917 -3.1234540 -3.1234481 -3.1232981 -3.1232935 -3.1225469 -3.1225439 -0.5817540 -0.5696055 -0.0119587 0.0125556 0.0738825 0.1095155 0.1421679 0.1491752 0.2076123 0.2280284 0.2338167 0.2451340 0.2864613 0.3045483 0.3435118 0.3611543 0.4090458 0.4348765 0.7486620 0.8023880 0.8817539 0.9247475 1.0075648 1.1176557 1.1383807 1.2047997 1.2157942 1.2502638 1.3615662 1.4838482 1.5685008 1.6335920 1.6674629 1.7180222 1.7459047 1.7921450 1.8211006 1.8859668 1.9352813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1539.907 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 892.699 Mflops Seclr4(Backtransform (CPU)) : 0.020 197.516 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.37500 0.37500 700 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702254 -3.5685828 -3.5619332 -3.5603261 -3.5566204 -3.5562601 -3.1242396 -3.1242070 -3.1238010 -3.1237907 -3.1234435 -3.1234365 -3.1233087 -3.1233030 -3.1225651 -3.1225506 -0.5801542 -0.5710190 -0.0115152 0.0176670 0.0696915 0.1019517 0.1405680 0.1497548 0.2066261 0.2292201 0.2356996 0.2458177 0.2863007 0.3045030 0.3392990 0.3606935 0.4105211 0.4405905 0.7596533 0.8298416 0.9005905 0.9156071 1.0018163 1.0885623 1.1183137 1.1910471 1.2183012 1.2423588 1.3519018 1.4506236 1.5905587 1.6456257 1.6599726 1.7146971 1.7414968 1.7971001 1.8519564 1.8734188 1.9352537 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.110 1399.915 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 603.885 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.214 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.37500 0.43750 701 MATRIX SIZE 536 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702259 -3.5685822 -3.5619335 -3.5603265 -3.5566207 -3.5562603 -3.1242424 -3.1242105 -3.1237997 -3.1237930 -3.1234436 -3.1234412 -3.1233166 -3.1232971 -3.1225675 -3.1225539 -0.5787065 -0.5723421 -0.0112185 0.0215685 0.0671544 0.0963349 0.1393918 0.1501493 0.2060356 0.2299945 0.2369717 0.2461644 0.2861760 0.3044735 0.3366605 0.3604277 0.4113682 0.4441738 0.7737871 0.8552188 0.8750303 0.9411445 0.9956603 1.0622347 1.1097584 1.1757232 1.2264671 1.2379221 1.3474756 1.4240606 1.6032068 1.6381202 1.6825172 1.7119025 1.7372241 1.7998900 1.8283053 1.9142856 1.9336689 1.9840467 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 684.403 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.214 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.37500 0.50000 702 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702253 -3.5685822 -3.5619336 -3.5603268 -3.5566211 -3.5562592 -3.1242433 -3.1242116 -3.1237980 -3.1237964 -3.1234418 -3.1234378 -3.1233004 -3.1232987 -3.1225681 -3.1225390 -0.5780223 -0.5729823 -0.0111133 0.0230607 0.0663274 0.0942093 0.1389694 0.1502823 0.2058383 0.2302654 0.2374281 0.2462660 0.2861287 0.3044568 0.3357641 0.3603429 0.4116379 0.4453834 0.7817280 0.8622726 0.8672490 0.9493423 0.9962911 1.0462293 1.1110688 1.1682269 1.2324933 1.2344540 1.3463129 1.4138343 1.6082172 1.6323969 1.6976256 1.7100571 1.7364746 1.7961404 1.8190117 1.9324968 1.9493060 1.9567076 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 532 2 allocate phsc 0.0 MB dimensions 532 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1505.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 647.608 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.192 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.41667 0.00000 703 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5701529 -3.5690433 -3.5614896 -3.5604045 -3.5565597 -3.5563150 -3.1242437 -3.1242260 -3.1238163 -3.1237765 -3.1234138 -3.1234132 -3.1232811 -3.1232793 -3.1225342 -3.1225221 -0.5808618 -0.5668890 -0.0175802 -0.0109675 0.1098571 0.1369688 0.1399007 0.1526743 0.2171907 0.2229149 0.2238684 0.2340030 0.2882607 0.3045815 0.3539156 0.3602530 0.3974819 0.4048218 0.7224184 0.7513964 0.7905799 0.8372024 1.1548755 1.1853079 1.2216065 1.2569837 1.2687620 1.3804588 1.4255791 1.4845401 1.5418428 1.5451634 1.6889621 1.7183577 1.7447055 1.7552388 1.8444882 1.8616684 1.9247458 1.9252294 1.9524573 1.9995015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1691.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 654.939 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.174 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.41667 0.06250 704 MATRIX SIZE 534 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701531 -3.5690436 -3.5614895 -3.5604044 -3.5565599 -3.5563151 -3.1242447 -3.1242271 -3.1238185 -3.1237766 -3.1234242 -3.1234143 -3.1232828 -3.1232785 -3.1225435 -3.1225290 -0.5807120 -0.5669897 -0.0173384 -0.0102796 0.1078928 0.1353920 0.1407186 0.1524996 0.2165761 0.2222569 0.2252620 0.2344696 0.2882281 0.3045214 0.3535736 0.3585196 0.3988849 0.4063434 0.7244220 0.7488650 0.7954870 0.8445313 1.1530088 1.1727024 1.2171594 1.2413081 1.2846149 1.3677878 1.4275008 1.4946148 1.5125207 1.5820542 1.6834696 1.7127497 1.7433394 1.7539364 1.8456993 1.8555685 1.9197003 1.9435016 1.9694754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 656.100 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.240 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.41667 0.12500 705 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701544 -3.5690445 -3.5614899 -3.5604048 -3.5565608 -3.5563162 -3.1242486 -3.1242353 -3.1238258 -3.1237774 -3.1234434 -3.1234386 -3.1232966 -3.1232889 -3.1225578 -3.1225471 -0.5802721 -0.5672903 -0.0166363 -0.0082620 0.1028765 0.1308283 0.1427224 0.1518333 0.2150420 0.2221171 0.2273204 0.2357174 0.2881198 0.3043532 0.3523966 0.3544734 0.4021785 0.4105782 0.7301154 0.7451952 0.8095104 0.8631173 1.1286222 1.1600880 1.2122756 1.2174799 1.2916642 1.3439546 1.4379738 1.4713448 1.5352231 1.6132048 1.6729902 1.7001652 1.7426035 1.7461706 1.8416888 1.8665593 1.9244220 1.9591282 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1326.834 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.41667 0.18750 706 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701542 -3.5690438 -3.5614901 -3.5604047 -3.5565604 -3.5563171 -3.1242483 -3.1242311 -3.1238259 -3.1237846 -3.1234627 -3.1234291 -3.1233100 -3.1232911 -3.1225756 -3.1225470 -0.5795683 -0.5677840 -0.0155403 -0.0050623 0.0963605 0.1241506 0.1448045 0.1506327 0.2132391 0.2223978 0.2295365 0.2374179 0.2879386 0.3041316 0.3482916 0.3519554 0.4058826 0.4166150 0.7355440 0.7498838 0.8310113 0.8873212 1.0852851 1.1553493 1.1849015 1.2092238 1.2822954 1.3212501 1.4285321 1.4804549 1.5485549 1.6340791 1.6533210 1.7125338 1.7306748 1.7466486 1.8280478 1.9069724 1.9317332 1.9620160 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 652.462 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.729 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.41667 0.25000 707 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701541 -3.5690434 -3.5614910 -3.5604039 -3.5565603 -3.5563162 -3.1242459 -3.1242279 -3.1238232 -3.1237776 -3.1234545 -3.1234456 -3.1233120 -3.1232934 -3.1225536 -3.1225308 -0.5786454 -0.5684587 -0.0141780 -0.0009499 0.0895756 0.1162747 0.1460974 0.1493859 0.2115890 0.2227476 0.2317618 0.2392344 0.2876956 0.3039061 0.3430465 0.3504985 0.4091657 0.4231795 0.7402266 0.7664760 0.8580168 0.9115413 1.0420970 1.1315678 1.1636040 1.2040358 1.2642752 1.3004891 1.4122025 1.4964353 1.5495698 1.6409506 1.6446012 1.7210342 1.7426704 1.7509353 1.8195124 1.9180092 1.9512441 1.9870060 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 681.034 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.218 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.41667 0.31250 708 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701548 -3.5690430 -3.5614922 -3.5604040 -3.5565603 -3.5563180 -3.1242466 -3.1242304 -3.1238233 -3.1237942 -3.1234671 -3.1234577 -3.1233090 -3.1233011 -3.1225579 -3.1225466 -0.5775688 -0.5692876 -0.0127300 0.0036250 0.0834391 0.1081149 0.1456691 0.1492364 0.2102562 0.2229942 0.2338195 0.2408952 0.2874097 0.3037081 0.3384204 0.3491897 0.4116894 0.4290988 0.7500051 0.7896992 0.8878210 0.9256796 1.0091183 1.0949348 1.1482330 1.1962664 1.2467280 1.2829388 1.4021973 1.4826388 1.5652615 1.6387752 1.6441062 1.7215249 1.7532822 1.7763420 1.8215999 1.8998569 1.9615879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 652.462 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.365 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.41667 0.37500 709 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701545 -3.5690425 -3.5614914 -3.5604045 -3.5565605 -3.5563177 -3.1242472 -3.1242253 -3.1238146 -3.1238045 -3.1234569 -3.1234486 -3.1233096 -3.1232927 -3.1225574 -3.1225540 -0.5764314 -0.5702142 -0.0114211 0.0079912 0.0786651 0.1007288 0.1443792 0.1497226 0.2092986 0.2231449 0.2355084 0.2422265 0.2871369 0.3035563 0.3348896 0.3481375 0.4134330 0.4335919 0.7656088 0.8167842 0.9067158 0.9234589 0.9968373 1.0685178 1.1252371 1.1834659 1.2379496 1.2694409 1.3974563 1.4591459 1.5806559 1.6280220 1.6577861 1.7227500 1.7607365 1.7907537 1.8447862 1.8836834 1.9514707 1.9928443 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1415.644 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 715.958 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.074 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.41667 0.43750 710 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5701539 -3.5690426 -3.5614913 -3.5604048 -3.5565617 -3.5563170 -3.1242442 -3.1242252 -3.1238134 -3.1238016 -3.1234497 -3.1234417 -3.1233076 -3.1233005 -3.1225707 -3.1225542 -0.5754098 -0.5710951 -0.0104995 0.0112412 0.0757226 0.0953825 0.1433733 0.1500707 0.2087298 0.2232117 0.2366220 0.2430815 0.2869340 0.3034601 0.3326823 0.3474512 0.4144397 0.4363194 0.7841020 0.8433427 0.8847375 0.9336745 0.9986581 1.0566844 1.1061483 1.1664027 1.2378162 1.2600587 1.3961066 1.4410883 1.5891001 1.6178255 1.6741187 1.7222793 1.7722315 1.7909800 1.8554651 1.8964520 1.9387727 1.9663638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2566.511 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1924.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 662.325 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.071 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.41667 0.50000 711 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5701543 -3.5690418 -3.5614913 -3.5604038 -3.5565610 -3.5563177 -3.1242421 -3.1242178 -3.1238066 -3.1238054 -3.1234422 -3.1234366 -3.1233143 -3.1232985 -3.1225713 -3.1225630 -0.5749287 -0.5715264 -0.0101650 0.0124616 0.0747521 0.0933893 0.1430095 0.1501844 0.2085417 0.2232294 0.2370120 0.2433761 0.2868637 0.3034453 0.3319343 0.3472159 0.4147702 0.4372259 0.7945340 0.8566601 0.8713187 0.9305980 1.0094954 1.0456734 1.1037217 1.1567007 1.2394711 1.2560544 1.3961037 1.4342969 1.5923076 1.6132773 1.6810574 1.7217345 1.7832292 1.7854280 1.8504741 1.9310694 1.9335425 1.9345988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1691.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1691.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 700.107 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.825 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.45833 0.00000 712 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699959 -3.5694366 -3.5611105 -3.5605642 -3.5564986 -3.5563752 -3.1242483 -3.1242313 -3.1238153 -3.1238096 -3.1234197 -3.1234179 -3.1232829 -3.1232809 -3.1225363 -3.1225349 -0.5760198 -0.5689313 -0.0193624 -0.0160777 0.1206682 0.1345132 0.1424370 0.1495424 0.2196151 0.2237771 0.2246783 0.2293784 0.2918386 0.3021686 0.3479300 0.3525100 0.3993766 0.4029741 0.7238779 0.7386916 0.7967993 0.8205013 1.1671105 1.1834679 1.2412438 1.2617826 1.3120448 1.3694063 1.4415955 1.4792425 1.5438536 1.5559258 1.6805632 1.6887255 1.7179058 1.7463630 1.8598433 1.8960479 1.9121052 1.9250667 1.9332548 1.9994702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 535 2 allocate phsc 0.0 MB dimensions 535 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5104.346 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1531.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 680.579 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.513 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.45833 0.06250 713 MATRIX SIZE 535 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699963 -3.5694368 -3.5611105 -3.5605634 -3.5564987 -3.5563753 -3.1242447 -3.1242354 -3.1238167 -3.1237955 -3.1234319 -3.1234187 -3.1232853 -3.1232797 -3.1225470 -3.1225337 -0.5759298 -0.5689686 -0.0189938 -0.0154834 0.1185399 0.1326732 0.1431986 0.1498591 0.2191904 0.2225325 0.2261423 0.2299341 0.2917941 0.3020803 0.3473796 0.3512536 0.4007511 0.4044213 0.7248038 0.7372692 0.8024149 0.8274301 1.1654977 1.1777782 1.2266720 1.2460662 1.3237462 1.3693664 1.4424507 1.4814510 1.5302706 1.5752853 1.6830832 1.6842778 1.7126901 1.7422477 1.8608092 1.8891288 1.9222403 1.9349408 1.9521939 1.9991381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 659.752 Mflops Seclr4(Backtransform (CPU)) : 0.010 424.387 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.45833 0.12500 714 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699969 -3.5694382 -3.5611108 -3.5605637 -3.5564999 -3.5563762 -3.1242495 -3.1242395 -3.1238219 -3.1237960 -3.1234535 -3.1234384 -3.1232996 -3.1232900 -3.1225630 -3.1225518 -0.5756669 -0.5690818 -0.0179195 -0.0137462 0.1132231 0.1276672 0.1449322 0.1502257 0.2178660 0.2214657 0.2280200 0.2314277 0.2916493 0.3018406 0.3458293 0.3481274 0.4041738 0.4083340 0.7282038 0.7359796 0.8180024 0.8455097 1.1467471 1.1660248 1.2097490 1.2133100 1.3310616 1.3628829 1.4498943 1.4769018 1.5346114 1.5951091 1.6746380 1.6893718 1.7002402 1.7312856 1.8781872 1.8902662 1.9228685 1.9638217 1.9914861 1.9993291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.45833 0.18750 715 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699974 -3.5694378 -3.5611109 -3.5605636 -3.5564995 -3.5563757 -3.1242480 -3.1242426 -3.1238253 -3.1237947 -3.1234605 -3.1234424 -3.1233097 -3.1232901 -3.1225635 -3.1225469 -0.5752498 -0.5692729 -0.0162349 -0.0110052 0.1063447 0.1206871 0.1466425 0.1500875 0.2160862 0.2206865 0.2300745 0.2334650 0.2914137 0.3015165 0.3430766 0.3447757 0.4083120 0.4136614 0.7334475 0.7412769 0.8409944 0.8701182 1.1052927 1.1467318 1.1858602 1.2020978 1.3200896 1.3443181 1.4543706 1.4810291 1.5477456 1.6087491 1.6607780 1.6903456 1.7022158 1.7231545 1.8852861 1.9192655 1.9388497 1.9770405 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1583.404 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.530 398.341 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.33333 0.45833 0.25000 716 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699974 -3.5694367 -3.5611105 -3.5605632 -3.5564991 -3.5563767 -3.1242397 -3.1242345 -3.1238234 -3.1237981 -3.1234593 -3.1234501 -3.1233115 -3.1233005 -3.1225550 -3.1225479 -0.5747107 -0.5695449 -0.0141139 -0.0075125 0.0990635 0.1127798 0.1478177 0.1495195 0.2143699 0.2198993 0.2322298 0.2356629 0.2911010 0.3011645 0.3392157 0.3423287 0.4121551 0.4191832 0.7415238 0.7555374 0.8686931 0.8969288 1.0605467 1.1077298 1.1741546 1.1953797 1.2972949 1.3203055 1.4497821 1.4932725 1.5555789 1.6149456 1.6504402 1.6825072 1.7255025 1.7284026 1.8806264 1.9449539 1.9659125 1.9910101 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.45833 0.31250 717 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699977 -3.5694361 -3.5611119 -3.5605634 -3.5564997 -3.5563777 -3.1242450 -3.1242345 -3.1238210 -3.1238109 -3.1234603 -3.1234534 -3.1233137 -3.1233082 -3.1225590 -3.1225561 -0.5740933 -0.5698962 -0.0118238 -0.0036709 0.0922827 0.1048760 0.1479286 0.1492679 0.2129443 0.2191065 0.2342886 0.2377254 0.2907365 0.3008372 0.3355958 0.3402533 0.4152195 0.4239383 0.7554708 0.7763521 0.8973553 0.9191503 1.0219218 1.0680877 1.1603560 1.1851692 1.2739184 1.2973358 1.4469029 1.4910955 1.5642448 1.6119570 1.6472280 1.6780006 1.7433016 1.7611557 1.8770461 1.9344328 1.9692886 1.9994741 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 567.438 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.45833 0.37500 718 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699977 -3.5694355 -3.5611118 -3.5605632 -3.5564994 -3.5563779 -3.1242445 -3.1242324 -3.1238188 -3.1238087 -3.1234579 -3.1234515 -3.1233149 -3.1232974 -3.1225605 -3.1225554 -0.5734554 -0.5703075 -0.0097199 -0.0000602 0.0868049 0.0979626 0.1471833 0.1495294 0.2119098 0.2184301 0.2359979 0.2394167 0.2903912 0.3005802 0.3327694 0.3385943 0.4173495 0.4274177 0.7751112 0.8018643 0.9136702 0.9261340 1.0027579 1.0435502 1.1379386 1.1684983 1.2589751 1.2794757 1.4461498 1.4799232 1.5729841 1.6040919 1.6487096 1.6758629 1.7675865 1.7983591 1.8779104 1.9159985 1.9588438 1.9793742 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 593.222 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.074 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.45833 0.43750 719 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5699967 -3.5694361 -3.5611112 -3.5605625 -3.5565002 -3.5563770 -3.1242437 -3.1242324 -3.1238106 -3.1237923 -3.1234585 -3.1234464 -3.1233096 -3.1232932 -3.1225684 -3.1225519 -0.5728954 -0.5707162 -0.0082130 0.0025866 0.0832745 0.0931118 0.1465514 0.1497013 0.2112913 0.2179774 0.2371267 0.2405303 0.2901403 0.3004194 0.3309865 0.3375141 0.4185871 0.4294757 0.7972223 0.8282233 0.8959906 0.9218809 1.0102475 1.0437225 1.1131234 1.1469556 1.2532636 1.2686078 1.4468629 1.4694510 1.5788205 1.5968718 1.6517537 1.6736677 1.7962113 1.8231104 1.8892323 1.8988249 1.9440141 1.9565917 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.45833 0.50000 720 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5699975 -3.5694368 -3.5611120 -3.5605630 -3.5565007 -3.5563775 -3.1242433 -3.1242410 -3.1238125 -3.1238067 -3.1234613 -3.1234520 -3.1233157 -3.1233044 -3.1225702 -3.1225660 -0.5726365 -0.5709226 -0.0076621 0.0035675 0.0820662 0.0913383 0.1463161 0.1497502 0.2110829 0.2178101 0.2375170 0.2409141 0.2900451 0.3003620 0.3303793 0.3371356 0.4189845 0.4301466 0.8097446 0.8424906 0.8822318 0.9120652 1.0241486 1.0446713 1.1029345 1.1341655 1.2523102 1.2648458 1.4476398 1.4650668 1.5811713 1.5936951 1.6533516 1.6724720 1.8194779 1.8201155 1.8909430 1.9127316 1.9196215 1.9488260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 648.837 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.898 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.50000 0.00000 721 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5697569 -3.5697569 -3.5608005 -3.5608005 -3.5564372 -3.5564372 -3.1242453 -3.1242453 -3.1238167 -3.1238167 -3.1234308 -3.1234308 -3.1232870 -3.1232870 -3.1225391 -3.1225391 -0.5719953 -0.5719953 -0.0189018 -0.0189018 0.1292269 0.1292269 0.1456047 0.1456047 0.2224094 0.2224094 0.2263528 0.2263528 0.2972223 0.2972223 0.3477904 0.3477904 0.4011958 0.4011958 0.7293858 0.7293858 0.8069011 0.8069011 1.1770155 1.1770155 1.2555468 1.2555468 1.3446040 1.3446040 1.4669089 1.4669089 1.5517212 1.5517212 1.6713013 1.6713013 1.7291290 1.7291290 1.8784117 1.8784117 1.9170744 1.9170744 1.9700666 1.9700666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.3 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.7 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 648.837 Mflops Seclr4(Backtransform (CPU)) : 0.030 139.898 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.50000 0.06250 722 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697565 -3.5697565 -3.5608004 -3.5608004 -3.5564374 -3.5564374 -3.1242440 -3.1242440 -3.1238163 -3.1238163 -3.1234366 -3.1234366 -3.1232857 -3.1232857 -3.1225519 -3.1225519 -0.5719682 -0.5719682 -0.0184157 -0.0184157 0.1270869 0.1270869 0.1463089 0.1463089 0.2217435 0.2217435 0.2271436 0.2271436 0.2971499 0.2971499 0.3469336 0.3469336 0.4025928 0.4025928 0.7291376 0.7291376 0.8132262 0.8132262 1.1745930 1.1745930 1.2377775 1.2377775 1.3537687 1.3537687 1.4648510 1.4648510 1.5548088 1.5548088 1.6720164 1.6720164 1.7238632 1.7238632 1.8763754 1.8763754 1.9380436 1.9380436 1.9683345 1.9683345 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 677.265 Mflops Seclr4(Backtransform (CPU)) : 0.020 211.410 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.50000 0.12500 723 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697564 -3.5697564 -3.5608006 -3.5608006 -3.5564376 -3.5564376 -3.1242454 -3.1242454 -3.1238133 -3.1238133 -3.1234495 -3.1234495 -3.1232897 -3.1232897 -3.1225636 -3.1225636 -0.5718914 -0.5718914 -0.0169957 -0.0169957 0.1217286 0.1217286 0.1475797 0.1475797 0.2203565 0.2203565 0.2288950 0.2288950 0.2969488 0.2969488 0.3446919 0.3446919 0.4062384 0.4062384 0.7301923 0.7301923 0.8302418 0.8302418 1.1614825 1.1614825 1.2084703 1.2084703 1.3587016 1.3587016 1.4652339 1.4652339 1.5630406 1.5630406 1.6729878 1.6729878 1.7112012 1.7112012 1.8897605 1.8897605 1.9628490 1.9628490 1.9765819 1.9765819 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1788.769 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 670.788 Mflops Seclr4(Backtransform (CPU)) : 0.010 414.310 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.50000 0.18750 724 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697571 -3.5697571 -3.5608008 -3.5608008 -3.5564381 -3.5564381 -3.1242455 -3.1242455 -3.1238189 -3.1238189 -3.1234553 -3.1234553 -3.1233081 -3.1233081 -3.1225665 -3.1225665 -0.5717758 -0.5717758 -0.0147648 -0.0147648 0.1146687 0.1146687 0.1485240 0.1485240 0.2187725 0.2187725 0.2310566 0.2310566 0.2966407 0.2966407 0.3417329 0.3417329 0.4109226 0.4109226 0.7355170 0.7355170 0.8543453 0.8543453 1.1268903 1.1268903 1.1935562 1.1935562 1.3438613 1.3438613 1.4727388 1.4727388 1.5733043 1.5733043 1.6692000 1.6692000 1.7054512 1.7054512 1.9179690 1.9179690 1.9628677 1.9628677 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 699.840 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.50000 0.25000 725 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697564 -3.5697564 -3.5608001 -3.5608001 -3.5564374 -3.5564374 -3.1242374 -3.1242374 -3.1238160 -3.1238160 -3.1234519 -3.1234519 -3.1233028 -3.1233028 -3.1225533 -3.1225533 -0.5716389 -0.5716389 -0.0119375 -0.0119375 0.1069847 0.1069847 0.1489545 0.1489545 0.2172210 0.2172210 0.2333560 0.2333560 0.2962836 0.2962836 0.3386528 0.3386528 0.4155290 0.4155290 0.7468555 0.7468555 0.8820975 0.8820975 1.0830738 1.0830738 1.1851464 1.1851464 1.3179806 1.3179806 1.4801015 1.4801015 1.5801218 1.5801218 1.6597470 1.6597470 1.7188786 1.7188786 1.9329184 1.9329184 1.9805056 1.9805056 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1788.769 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 692.427 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.103 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.50000 0.31250 726 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697570 -3.5697570 -3.5608002 -3.5608002 -3.5564384 -3.5564384 -3.1242411 -3.1242411 -3.1238197 -3.1238197 -3.1234611 -3.1234611 -3.1233155 -3.1233155 -3.1225594 -3.1225594 -0.5715025 -0.5715025 -0.0088581 -0.0088581 0.0995765 0.0995765 0.1489885 0.1489885 0.2158561 0.2158561 0.2355178 0.2355178 0.2959033 0.2959033 0.3358433 0.3358433 0.4193197 0.4193197 0.7645227 0.7645227 0.9085236 0.9085236 1.0427905 1.0427905 1.1729623 1.1729623 1.2922871 1.2922871 1.4830023 1.4830023 1.5810925 1.5810925 1.6522321 1.6522321 1.7469535 1.7469535 1.9309627 1.9309627 1.9752320 1.9752320 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.2 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.3 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 648.837 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.8, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.33333 0.50000 0.37500 727 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697562 -3.5697562 -3.5607999 -3.5607999 -3.5564382 -3.5564382 -3.1242414 -3.1242414 -3.1237963 -3.1237963 -3.1234519 -3.1234519 -3.1232971 -3.1232971 -3.1225510 -3.1225510 -0.5713866 -0.5713866 -0.0059941 -0.0059941 0.0933402 0.0933402 0.1488240 0.1488240 0.2148156 0.2148156 0.2373055 0.2373055 0.2955673 0.2955673 0.3336195 0.3336195 0.4220259 0.4220259 0.7875033 0.7875033 0.9212697 0.9212697 1.0200866 1.0200866 1.1528567 1.1528567 1.2740518 1.2740518 1.4821915 1.4821915 1.5796497 1.5796497 1.6475277 1.6475277 1.7824608 1.7824608 1.9245777 1.9245777 1.9579900 1.9579900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 677.265 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.50000 0.43750 728 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5697567 -3.5697567 -3.5608001 -3.5608001 -3.5564388 -3.5564388 -3.1242399 -3.1242399 -3.1238146 -3.1238146 -3.1234558 -3.1234558 -3.1233109 -3.1233109 -3.1225674 -3.1225674 -0.5713093 -0.5713093 -0.0039228 -0.0039228 0.0891317 0.0891317 0.1486423 0.1486423 0.2141544 0.2141544 0.2384761 0.2384761 0.2953349 0.2953349 0.3321939 0.3321939 0.4235922 0.4235922 0.8123057 0.8123057 0.9086380 0.9086380 1.0266263 1.0266263 1.1280493 1.1280493 1.2647696 1.2647696 1.4801571 1.4801571 1.5785871 1.5785871 1.6447315 1.6447315 1.8172661 1.8172661 1.9116884 1.9116884 1.9456264 1.9456264 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.33333 0.50000 0.50000 729 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5697566 -3.5697566 -3.5608007 -3.5608007 -3.5564395 -3.5564395 -3.1242401 -3.1242401 -3.1238115 -3.1238115 -3.1234652 -3.1234652 -3.1233197 -3.1233197 -3.1225690 -3.1225690 -0.5712823 -0.5712823 -0.0031596 -0.0031596 0.0876381 0.0876381 0.1485672 0.1485672 0.2139318 0.2139318 0.2388873 0.2388873 0.2952429 0.2952429 0.3316971 0.3316971 0.4241019 0.4241019 0.8262299 0.8262299 0.8957924 0.8957924 1.0370209 1.0370209 1.1140926 1.1140926 1.2621189 1.2621189 1.4791882 1.4791882 1.5782883 1.5782883 1.6437687 1.6437687 1.8354664 1.8354664 1.9006613 1.9006613 1.9421977 1.9421977 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 12.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 530 2 allocate phsc 0.0 MB dimensions 530 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1654.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1654.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 567.150 Mflops Seclr4(Backtransform (CPU)) : 0.030 138.109 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.00000 730 MATRIX SIZE 530 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5703172 -3.5690605 -3.5614751 -3.5602469 -3.5565756 -3.5562980 -3.1242436 -3.1242221 -3.1238230 -3.1237529 -3.1234210 -3.1234135 -3.1232769 -3.1232752 -3.1225317 -3.1225104 -0.5811392 -0.5652863 -0.0191669 -0.0115565 0.1092806 0.1394026 0.1400105 0.1559242 0.2174489 0.2185636 0.2250152 0.2328755 0.2875426 0.3056034 0.3547499 0.3596354 0.3944695 0.4038830 0.7157836 0.7490669 0.7826244 0.8360865 1.1838227 1.2146194 1.2250499 1.2420577 1.2631630 1.3642000 1.4471874 1.4872762 1.5151374 1.5418331 1.7059323 1.7180032 1.7665314 1.7673871 1.8379103 1.8677166 1.9307398 1.9468198 1.9679654 1.9801182 1.9953493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 59 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1522.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 534.292 Mflops Seclr4(Backtransform (CPU)) : 0.020 210.303 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.06250 731 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703179 -3.5690604 -3.5614753 -3.5602469 -3.5565756 -3.5563000 -3.1242436 -3.1242235 -3.1238225 -3.1237527 -3.1234316 -3.1234256 -3.1232822 -3.1232799 -3.1225532 -3.1225295 -0.5809756 -0.5654071 -0.0188907 -0.0107559 0.1072021 0.1384713 0.1403763 0.1553945 0.2165369 0.2190288 0.2256752 0.2333440 0.2874854 0.3056017 0.3544006 0.3576813 0.3957430 0.4054019 0.7189155 0.7467511 0.7867437 0.8433867 1.1709664 1.2010631 1.2217663 1.2547111 1.2633159 1.3517106 1.4372637 1.4850359 1.5151528 1.5735778 1.6977419 1.7146087 1.7660570 1.7682948 1.8305625 1.8657034 1.9339215 1.9566834 1.9814902 1.9841269 1.9968171 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.170 303.636 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1720.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 573.534 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.463 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.37500 0.37500 0.12500 732 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703170 -3.5690619 -3.5614751 -3.5602469 -3.5565775 -3.5562998 -3.1242451 -3.1242201 -3.1238217 -3.1237511 -3.1234384 -3.1234356 -3.1232909 -3.1232822 -3.1225669 -3.1225516 -0.5804936 -0.5657671 -0.0180846 -0.0083977 0.1018893 0.1340677 0.1425480 0.1539317 0.2145985 0.2203296 0.2269333 0.2346127 0.2873245 0.3055904 0.3528320 0.3534287 0.3987303 0.4096190 0.7269578 0.7441224 0.7988659 0.8620073 1.1310256 1.1969283 1.2113621 1.2577630 1.2637549 1.3164816 1.4491502 1.4512010 1.5463526 1.6144457 1.6900102 1.7008103 1.7643594 1.7671191 1.8136382 1.8782602 1.9344006 1.9633638 1.9737625 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1720.602 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1720.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 573.534 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.463 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.18750 733 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703176 -3.5690610 -3.5614762 -3.5602467 -3.5565763 -3.5563007 -3.1242524 -3.1242193 -3.1238241 -3.1237447 -3.1234353 -3.1234289 -3.1233099 -3.1232882 -3.1225649 -3.1225365 -0.5797216 -0.5663563 -0.0168249 -0.0046273 0.0949336 0.1273607 0.1447507 0.1519161 0.2125549 0.2221468 0.2281075 0.2363503 0.2870597 0.3055848 0.3468035 0.3520225 0.4020700 0.4156277 0.7329251 0.7524698 0.8183262 0.8864765 1.0842259 1.1916007 1.1926804 1.2429054 1.2644167 1.2818290 1.4198076 1.4816577 1.5520924 1.6516664 1.6704066 1.7229349 1.7551097 1.7609666 1.7945128 1.9039971 1.9432390 1.9449937 1.9883549 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 552.505 Mflops Seclr4(Backtransform (CPU)) : 0.010 415.530 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.25000 734 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703176 -3.5690610 -3.5614782 -3.5602471 -3.5565758 -3.5563011 -3.1242516 -3.1242272 -3.1238263 -3.1237773 -3.1234727 -3.1234573 -3.1233138 -3.1232873 -3.1225532 -3.1225332 -0.5787065 -0.5671547 -0.0152491 0.0002837 0.0875893 0.1191475 0.1461073 0.1500604 0.2107751 0.2241298 0.2289958 0.2381951 0.2867161 0.3055741 0.3408403 0.3504300 0.4050406 0.4221831 0.7376833 0.7729825 0.8441438 0.9113906 1.0390115 1.1653647 1.1674302 1.2305850 1.2563548 1.2652170 1.3988781 1.4990678 1.5512773 1.6602566 1.6809902 1.7372091 1.7562755 1.7648681 1.7774606 1.9078191 1.9351683 1.9867429 1.9960302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 589.704 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.31250 735 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703183 -3.5690612 -3.5614773 -3.5602484 -3.5565760 -3.5563013 -3.1242531 -3.1242287 -3.1238262 -3.1238064 -3.1234688 -3.1234665 -3.1233099 -3.1232900 -3.1225597 -3.1225466 -0.5775164 -0.5681284 -0.0135573 0.0058660 0.0807865 0.1104001 0.1455483 0.1496804 0.2093683 0.2259828 0.2295864 0.2398961 0.2863395 0.3055682 0.3357243 0.3489014 0.4073665 0.4281292 0.7476248 0.7992002 0.8750838 0.9263969 1.0041879 1.1303092 1.1309559 1.2221703 1.2411326 1.2660440 1.3857461 1.4787354 1.5772896 1.6618414 1.6984296 1.7193297 1.7511341 1.7663521 1.8081007 1.9011008 1.9321834 1.9944538 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.365 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.37500 736 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703183 -3.5690593 -3.5614775 -3.5602482 -3.5565759 -3.5563016 -3.1242442 -3.1242211 -3.1238237 -3.1238063 -3.1234593 -3.1234580 -3.1233041 -3.1232953 -3.1225589 -3.1225554 -0.5762526 -0.5692074 -0.0120143 0.0113556 0.0752839 0.1023223 0.1440342 0.1501821 0.2083840 0.2274725 0.2299438 0.2412717 0.2859946 0.3055596 0.3318624 0.3476477 0.4090031 0.4326683 0.7634030 0.8278478 0.9094829 0.9138917 0.9917755 1.0925906 1.1017321 1.1975733 1.2449469 1.2667689 1.3784134 1.4513277 1.6035923 1.6727791 1.7039610 1.7054839 1.7435984 1.7657333 1.8364951 1.9006615 1.9311606 1.9842906 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1574.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.510 411.671 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.37500 0.37500 0.43750 737 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703193 -3.5690592 -3.5614770 -3.5602488 -3.5565775 -3.5563015 -3.1242391 -3.1242137 -3.1238179 -3.1238074 -3.1234558 -3.1234447 -3.1233285 -3.1233003 -3.1225729 -3.1225604 -0.5751108 -0.5702269 -0.0109173 0.0155849 0.0716929 0.0963999 0.1428831 0.1505713 0.2078013 0.2284361 0.2301135 0.2421586 0.2857449 0.3055417 0.3294916 0.3468292 0.4099556 0.4354287 0.7820490 0.8532933 0.8877748 0.9438785 0.9830960 1.0552063 1.0960633 1.1716790 1.2510085 1.2672652 1.3748711 1.4309740 1.6196708 1.6779226 1.7038181 1.7071269 1.7370615 1.7692496 1.8373044 1.9198348 1.9300143 1.9677094 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 576.744 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.074 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.37500 0.50000 738 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5703182 -3.5690592 -3.5614771 -3.5602489 -3.5565776 -3.5563002 -3.1242395 -3.1242142 -3.1238173 -3.1238068 -3.1234464 -3.1234452 -3.1233012 -3.1233010 -3.1225735 -3.1225448 -0.5745700 -0.5707242 -0.0105162 0.0172163 0.0704431 0.0941818 0.1424722 0.1507040 0.2076104 0.2287751 0.2301638 0.2424768 0.2856500 0.3055416 0.3286880 0.3465447 0.4102717 0.4363502 0.7925380 0.8617053 0.8773697 0.9635453 0.9753925 1.0344528 1.1012426 1.1581652 1.2536289 1.2674427 1.3738422 1.4234624 1.6252934 1.6754203 1.7032655 1.7143541 1.7346508 1.7708890 1.8324226 1.9294456 1.9412467 1.9497697 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 12.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 530 2 allocate phsc 0.0 MB dimensions 530 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2481.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1488.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 567.150 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.768 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.00000 739 MATRIX SIZE 530 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703210 -3.5694711 -3.5610824 -3.5602509 -3.5565300 -3.5563427 -3.1242390 -3.1242261 -3.1238139 -3.1237533 -3.1234256 -3.1234235 -3.1232809 -3.1232776 -3.1225340 -3.1225151 -0.5763887 -0.5655669 -0.0230024 -0.0179022 0.1201961 0.1400415 0.1421717 0.1557494 0.2148498 0.2211457 0.2250782 0.2302828 0.2893821 0.3058371 0.3450463 0.3502890 0.3949868 0.4015323 0.7108400 0.7340344 0.7812758 0.8181630 1.2093750 1.2316610 1.2469803 1.2835672 1.2838483 1.3717619 1.4361062 1.4745636 1.5224052 1.5480395 1.6851082 1.7064142 1.7323244 1.7743179 1.8814864 1.8831292 1.9168006 1.9341359 1.9621711 1.9808172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 533 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 533 128 allocate hpanel 0.5 MB dimensions 533 128 allocate spanelus 0.5 MB dimensions 533 128 allocate slen 0.5 MB dimensions 533 128 allocate x2 0.5 MB dimensions 533 128 allocate legendre 6.8 MB dimensions 533 13 128 allocate al,bl (row) 0.2 MB dimensions 533 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 533 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.2 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 533 2 allocate phsc 0.0 MB dimensions 533 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2523.657 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1682.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 531.296 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.929 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.06250 740 MATRIX SIZE 533 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703216 -3.5694714 -3.5610824 -3.5602515 -3.5565302 -3.5563427 -3.1242411 -3.1242289 -3.1238158 -3.1237657 -3.1234284 -3.1234265 -3.1232842 -3.1232810 -3.1225350 -3.1225187 -0.5762702 -0.5656432 -0.0225828 -0.0171224 0.1178499 0.1392921 0.1422922 0.1553961 0.2153236 0.2198561 0.2261925 0.2304318 0.2892981 0.3058166 0.3445303 0.3486898 0.3961520 0.4029242 0.7137118 0.7330002 0.7855867 0.8250116 1.1942193 1.2211857 1.2493118 1.2690037 1.2979560 1.3587832 1.4350445 1.4871603 1.5080483 1.5740354 1.6798394 1.7071818 1.7305894 1.7739609 1.8743049 1.8795810 1.9139946 1.9523443 1.9732404 1.9811824 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 546.389 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.12500 741 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703217 -3.5694725 -3.5610823 -3.5602515 -3.5565311 -3.5563439 -3.1242421 -3.1242286 -3.1238191 -3.1237654 -3.1234491 -3.1234375 -3.1232936 -3.1232847 -3.1225596 -3.1225444 -0.5759219 -0.5658708 -0.0213562 -0.0148265 0.1120518 0.1347237 0.1442659 0.1543496 0.2163734 0.2177801 0.2279886 0.2308719 0.2890508 0.3057623 0.3430254 0.3447050 0.3990046 0.4067177 0.7210708 0.7335035 0.7982084 0.8430477 1.1523632 1.2149283 1.2313388 1.2620683 1.2978171 1.3327180 1.4527456 1.4677711 1.5291051 1.6077508 1.6758395 1.7056254 1.7257881 1.7712354 1.8590357 1.8844738 1.9195100 1.9657693 1.9758522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.540 384.496 Mflops Seclr4(Backtransform (CPU)) : 0.010 412.458 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.7 K= 0.37500 0.41667 0.18750 742 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703220 -3.5694720 -3.5610827 -3.5602514 -3.5565305 -3.5563436 -3.1242449 -3.1242308 -3.1238205 -3.1237653 -3.1234519 -3.1234458 -3.1233035 -3.1232839 -3.1225711 -3.1225370 -0.5753655 -0.5662457 -0.0194233 -0.0111640 0.1045500 0.1275711 0.1463886 0.1527699 0.2149835 0.2185963 0.2291766 0.2319828 0.2886456 0.3056896 0.3392019 0.3413341 0.4023959 0.4119512 0.7278777 0.7442332 0.8183087 0.8679099 1.1036236 1.1930072 1.2063694 1.2519267 1.2874830 1.3135638 1.4421731 1.4877184 1.5387283 1.6373186 1.6728263 1.7173883 1.7232604 1.7615542 1.8415991 1.8977072 1.9428645 1.9621658 1.9831543 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.996 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.25000 743 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703224 -3.5694720 -3.5610834 -3.5602514 -3.5565303 -3.5563447 -3.1242485 -3.1242298 -3.1238105 -3.1237660 -3.1234722 -3.1234601 -3.1233183 -3.1232883 -3.1225483 -3.1225332 -0.5746377 -0.5667594 -0.0169723 -0.0064163 0.0965292 0.1189581 0.1479552 0.1510157 0.2130189 0.2202971 0.2294129 0.2339030 0.2881074 0.3056096 0.3341344 0.3389586 0.4055248 0.4174626 0.7364439 0.7646954 0.8447191 0.8955749 1.0550485 1.1497778 1.1809832 1.2362239 1.2785756 1.3032208 1.4283669 1.4994373 1.5502798 1.6585849 1.6691072 1.7200716 1.7471291 1.7525437 1.8264409 1.9051913 1.9556827 1.9772251 1.9975615 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2580.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1720.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 558.033 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.858 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.31250 744 MATRIX SIZE 537 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703221 -3.5694707 -3.5610827 -3.5602517 -3.5565307 -3.5563449 -3.1242452 -3.1242273 -3.1238059 -3.1237585 -3.1234707 -3.1234509 -3.1233063 -3.1232985 -3.1225520 -3.1225414 -0.5737904 -0.5673924 -0.0142942 -0.0010585 0.0889347 0.1099431 0.1481918 0.1501208 0.2114607 0.2216294 0.2294120 0.2359319 0.2875100 0.3055292 0.3297631 0.3367027 0.4080413 0.4222896 0.7507585 0.7906578 0.8759494 0.9197852 1.0121501 1.1057444 1.1456575 1.2123787 1.2755437 1.2993392 1.4201711 1.4845835 1.5767589 1.6656600 1.6736863 1.7187700 1.7421454 1.7799523 1.8195688 1.9077965 1.9529918 1.9793857 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 561.156 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.37500 745 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703231 -3.5694702 -3.5610831 -3.5602514 -3.5565306 -3.5563453 -3.1242419 -3.1242257 -3.1238047 -3.1237794 -3.1234696 -3.1234550 -3.1233140 -3.1232965 -3.1225534 -3.1225475 -0.5728968 -0.5681036 -0.0118039 0.0041484 0.0826442 0.1017474 0.1470119 0.1505148 0.2103722 0.2223619 0.2295443 0.2376377 0.2869429 0.3054670 0.3264927 0.3348193 0.4098214 0.4258544 0.7707293 0.8194579 0.9087931 0.9245567 0.9873421 1.0705826 1.1076985 1.1813825 1.2776673 1.2980595 1.4160089 1.4658876 1.5987969 1.6686407 1.6762810 1.7208250 1.7406556 1.7861312 1.8331657 1.9122407 1.9474758 1.9720887 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2609.847 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 564.291 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.365 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.41667 0.43750 746 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703230 -3.5694706 -3.5610839 -3.5602517 -3.5565319 -3.5563449 -3.1242389 -3.1242256 -3.1238044 -3.1237935 -3.1234668 -3.1234540 -3.1233204 -3.1233045 -3.1225658 -3.1225546 -0.5720945 -0.5687846 -0.0100000 0.0081082 0.0784622 0.0958260 0.1460567 0.1508630 0.2097399 0.2226088 0.2297726 0.2387676 0.2865335 0.3054206 0.3245030 0.3335689 0.4108826 0.4279809 0.7931121 0.8457914 0.9005521 0.9410944 0.9807907 1.0483177 1.0839507 1.1493094 1.2810706 1.2974385 1.4144100 1.4520092 1.6118280 1.6644220 1.6819632 1.7237902 1.7437804 1.7810048 1.8496895 1.9222814 1.9408879 1.9604579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.470 441.761 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.37500 0.41667 0.50000 747 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703224 -3.5694702 -3.5610839 -3.5602516 -3.5565320 -3.5563438 -3.1242369 -3.1242238 -3.1237996 -3.1237970 -3.1234553 -3.1234546 -3.1233045 -3.1233005 -3.1225655 -3.1225404 -0.5717150 -0.5691206 -0.0093344 0.0096185 0.0769936 0.0936299 0.1457157 0.1509803 0.2095358 0.2226555 0.2298893 0.2391696 0.2863831 0.3054023 0.3238330 0.3331309 0.4112239 0.4286825 0.8057253 0.8566343 0.8883935 0.9478817 0.9869348 1.0298087 1.0871888 1.1308710 1.2826696 1.2971561 1.4141166 1.4468645 1.6162445 1.6617475 1.6844377 1.7249985 1.7463607 1.7781116 1.8557548 1.9333967 1.9342754 1.9526588 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 532 2 allocate phsc 0.0 MB dimensions 532 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1672.986 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2150.982 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 608.359 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.45833 0.00000 748 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702363 -3.5698079 -3.5607592 -3.5603398 -3.5564831 -3.5563887 -3.1242375 -3.1242303 -3.1238131 -3.1237762 -3.1234315 -3.1234283 -3.1232825 -3.1232820 -3.1225346 -3.1225229 -0.5723007 -0.5668105 -0.0249686 -0.0224190 0.1297946 0.1393899 0.1444480 0.1524853 0.2141281 0.2199463 0.2258362 0.2314772 0.2934304 0.3040595 0.3384811 0.3425814 0.3962544 0.3995651 0.7103830 0.7223072 0.7844742 0.8033016 1.2265067 1.2388256 1.2622148 1.2842896 1.3292070 1.3811196 1.4317522 1.4633129 1.5382873 1.5508021 1.6568754 1.6688186 1.7360008 1.7642246 1.8857402 1.8941444 1.9300540 1.9372046 1.9709862 1.9762928 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1691.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 615.246 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.476 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.06250 749 MATRIX SIZE 534 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702370 -3.5698082 -3.5607592 -3.5603398 -3.5564833 -3.5563887 -3.1242385 -3.1242349 -3.1238148 -3.1237767 -3.1234332 -3.1234324 -3.1232859 -3.1232847 -3.1225362 -3.1225220 -0.5722302 -0.5668389 -0.0244286 -0.0216957 0.1272292 0.1378990 0.1450250 0.1526099 0.2145459 0.2197089 0.2259532 0.2313845 0.2933352 0.3040021 0.3377734 0.3413379 0.3974076 0.4008475 0.7125912 0.7224933 0.7892930 0.8095121 1.2147145 1.2304338 1.2582302 1.2684467 1.3369864 1.3738124 1.4380422 1.4706187 1.5273600 1.5690558 1.6554113 1.6713117 1.7346938 1.7637433 1.8818326 1.8889236 1.9288163 1.9551560 1.9750246 1.9838162 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1730.232 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 648.837 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.486 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.12500 750 MATRIX SIZE 538 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702375 -3.5698086 -3.5607591 -3.5603397 -3.5564840 -3.5563896 -3.1242399 -3.1242362 -3.1238164 -3.1237762 -3.1234553 -3.1234448 -3.1232917 -3.1232850 -3.1225568 -3.1225459 -0.5720237 -0.5669252 -0.0228473 -0.0195719 0.1211732 0.1328592 0.1466511 0.1525627 0.2155871 0.2188256 0.2266036 0.2311295 0.2930472 0.3038400 0.3358280 0.3381470 0.4003228 0.4042686 0.7187847 0.7254056 0.8031589 0.8263917 1.1747057 1.2143539 1.2366514 1.2560681 1.3354481 1.3581220 1.4589186 1.4748561 1.5302823 1.5908280 1.6553385 1.6777405 1.7290879 1.7609223 1.8829556 1.8903947 1.9272393 1.9688410 1.9820814 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5219.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1565.908 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 614.082 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.996 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.18750 751 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702374 -3.5698087 -3.5607592 -3.5603398 -3.5564838 -3.5563895 -3.1242437 -3.1242391 -3.1238182 -3.1237732 -3.1234688 -3.1234501 -3.1232941 -3.1232860 -3.1225712 -3.1225405 -0.5716973 -0.5670715 -0.0203476 -0.0161941 0.1133929 0.1253531 0.1482240 0.1520419 0.2164371 0.2177064 0.2278418 0.2309562 0.2925701 0.3036021 0.3329473 0.3342120 0.4039406 0.4088252 0.7270496 0.7362423 0.8246631 0.8506408 1.1257012 1.1731636 1.2199142 1.2447222 1.3220119 1.3405477 1.4673472 1.4895259 1.5411519 1.6081108 1.6609002 1.6843194 1.7274130 1.7542847 1.8859440 1.9030839 1.9399002 1.9738939 1.9857121 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.130 1204.545 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 579.966 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.992 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.25000 752 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702372 -3.5698084 -3.5607596 -3.5603397 -3.5564834 -3.5563899 -3.1242428 -3.1242395 -3.1238201 -3.1237735 -3.1234690 -3.1234618 -3.1233165 -3.1232836 -3.1225548 -3.1225377 -0.5712751 -0.5672801 -0.0171571 -0.0118411 0.1049387 0.1165780 0.1493451 0.1511854 0.2152144 0.2181267 0.2289476 0.2315784 0.2919159 0.3033113 0.3292986 0.3307532 0.4073748 0.4134484 0.7393731 0.7548480 0.8520862 0.8791365 1.0757598 1.1248771 1.1962086 1.2254240 1.3091806 1.3264716 1.4638754 1.5055471 1.5522301 1.6195685 1.6676618 1.6860416 1.7407405 1.7511752 1.8815618 1.9164725 1.9631730 1.9784419 1.9915796 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 656.100 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.31250 753 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702380 -3.5698082 -3.5607594 -3.5603398 -3.5564841 -3.5563908 -3.1242452 -3.1242333 -3.1238175 -3.1237774 -3.1234723 -3.1234601 -3.1233132 -3.1233053 -3.1225586 -3.1225468 -0.5707924 -0.5675504 -0.0136402 -0.0069723 0.0967486 0.1076121 0.1498000 0.1504638 0.2136821 0.2183576 0.2296547 0.2330957 0.2911718 0.3029903 0.3258162 0.3278782 0.4101747 0.4173675 0.7576243 0.7791217 0.8832620 0.9077359 1.0294780 1.0784244 1.1621958 1.1968186 1.3026297 1.3183924 1.4620765 1.5039638 1.5675094 1.6245124 1.6706906 1.6857411 1.7523259 1.7687437 1.8770406 1.9231770 1.9644004 1.9705512 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 643.313 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.37500 754 MATRIX SIZE 542 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702387 -3.5698077 -3.5607593 -3.5603398 -3.5564843 -3.5563911 -3.1242460 -3.1242393 -3.1238187 -3.1237786 -3.1234787 -3.1234628 -3.1233138 -3.1233060 -3.1225619 -3.1225522 -0.5702943 -0.5678676 -0.0103304 -0.0022965 0.0898085 0.0996326 0.1491479 0.1506480 0.2124966 0.2181047 0.2303686 0.2346576 0.2904495 0.3026922 0.3231540 0.3255988 0.4121744 0.4202104 0.7810958 0.8071237 0.9129823 0.9262197 0.9957444 1.0421602 1.1234120 1.1617274 1.3012400 1.3144974 1.4619221 1.4950380 1.5810537 1.6235828 1.6715409 1.6859335 1.7639233 1.7906587 1.8776967 1.9262776 1.9544061 1.9660447 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5278.014 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.350 603.202 Mflops Seclr4(Backtransform (CPU)) : 0.010 409.753 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.43750 755 MATRIX SIZE 541 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5702380 -3.5698081 -3.5607585 -3.5603400 -3.5564852 -3.5563905 -3.1242460 -3.1242365 -3.1238014 -3.1237789 -3.1234703 -3.1234609 -3.1233149 -3.1233077 -3.1225648 -3.1225504 -0.5698560 -0.5681848 -0.0079028 0.0012091 0.0851056 0.0939749 0.1485655 0.1508325 0.2117725 0.2177442 0.2309553 0.2357565 0.2899197 0.3024669 0.3215276 0.3241283 0.4133590 0.4218899 0.8062944 0.8343698 0.9114895 0.9330110 0.9908474 1.0309505 1.0888570 1.1259242 1.3020597 1.3126176 1.4628522 1.4866740 1.5901651 1.6199056 1.6718940 1.6863148 1.7758732 1.8018929 1.8844891 1.9304852 1.9440724 1.9625952 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 624.393 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.37500 0.45833 0.50000 756 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702377 -3.5698091 -3.5607583 -3.5603409 -3.5564859 -3.5563905 -3.1242448 -3.1242434 -3.1238055 -3.1237928 -3.1234750 -3.1234574 -3.1233237 -3.1233068 -3.1225649 -3.1225637 -0.5696528 -0.5683460 -0.0070019 0.0025328 0.0834340 0.0918990 0.1483545 0.1508896 0.2115292 0.2175807 0.2311772 0.2361434 0.2897249 0.3023731 0.3209911 0.3236191 0.4137608 0.4224361 0.8203505 0.8477030 0.8994697 0.9289002 1.0042831 1.0281953 1.0784026 1.1045434 1.3026885 1.3119730 1.4635745 1.4831745 1.5936802 1.6177786 1.6720339 1.6864494 1.7812126 1.8041542 1.8893568 1.9360052 1.9363350 1.9605912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.400 519.070 Mflops Seclr4(Backtransform (CPU)) : 0.040 104.923 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.37500 0.50000 0.00000 757 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5700655 -3.5700655 -3.5605109 -3.5605109 -3.5564363 -3.5564363 -3.1242428 -3.1242428 -3.1238153 -3.1238153 -3.1234416 -3.1234416 -3.1232884 -3.1232884 -3.1225390 -3.1225390 -0.5690675 -0.5690675 -0.0248073 -0.0248073 0.1364697 0.1364697 0.1478770 0.1478770 0.2160217 0.2160217 0.2298182 0.2298182 0.2991965 0.2991965 0.3379240 0.3379240 0.3978186 0.3978186 0.7142970 0.7142970 0.7919377 0.7919377 1.2369748 1.2369748 1.2749092 1.2749092 1.3635957 1.3635957 1.4487338 1.4487338 1.5495421 1.5495421 1.6465678 1.6465678 1.7486341 1.7486341 1.8887684 1.8887684 1.9398927 1.9398927 1.9788805 1.9788805 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 634.472 Mflops Seclr4(Backtransform (CPU)) : 0.010 413.476 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.06250 758 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700644 -3.5700644 -3.5605108 -3.5605108 -3.5564356 -3.5564356 -3.1242382 -3.1242382 -3.1238109 -3.1238109 -3.1234297 -3.1234297 -3.1232832 -3.1232832 -3.1225349 -3.1225349 -0.5690462 -0.5690462 -0.0241652 -0.0241652 0.1341226 0.1341226 0.1485544 0.1485544 0.2162884 0.2162884 0.2296117 0.2296117 0.2991127 0.2991127 0.3369872 0.3369872 0.3990226 0.3990226 0.7155841 0.7155841 0.7974344 0.7974344 1.2292341 1.2292341 1.2614521 1.2614521 1.3669465 1.3669465 1.4527618 1.4527618 1.5521506 1.5521506 1.6488207 1.6488207 1.7480909 1.7480909 1.8844536 1.8844536 1.9477857 1.9477857 1.9870767 1.9870767 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 741.528 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.12500 759 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700647 -3.5700647 -3.5605107 -3.5605107 -3.5564364 -3.5564364 -3.1242397 -3.1242397 -3.1238102 -3.1238102 -3.1234503 -3.1234503 -3.1232866 -3.1232866 -3.1225610 -3.1225610 -0.5689863 -0.5689863 -0.0222846 -0.0222846 0.1283191 0.1283191 0.1496047 0.1496047 0.2168423 0.2168423 0.2291938 0.2291938 0.2988512 0.2988512 0.3345019 0.3345019 0.4021412 0.4021412 0.7203209 0.7203209 0.8128368 0.8128368 1.1967320 1.1967320 1.2464540 1.2464540 1.3605998 1.3605998 1.4670802 1.4670802 1.5592525 1.5592525 1.6546842 1.6546842 1.7447813 1.7447813 1.8878050 1.8878050 1.9528251 1.9528251 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1557.209 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 741.528 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.18750 760 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700648 -3.5700648 -3.5605101 -3.5605101 -3.5564362 -3.5564362 -3.1242395 -3.1242395 -3.1237938 -3.1237938 -3.1234634 -3.1234634 -3.1232892 -3.1232892 -3.1225539 -3.1225539 -0.5688963 -0.5688963 -0.0193026 -0.0193026 0.1205470 0.1205470 0.1502648 0.1502648 0.2171561 0.2171561 0.2290977 0.2290977 0.2984289 0.2984289 0.3311928 0.3311928 0.4061508 0.4061508 0.7300994 0.7300994 0.8358683 0.8358683 1.1493937 1.1493937 1.2330813 1.2330813 1.3433583 1.3433583 1.4840126 1.4840126 1.5686583 1.5686583 1.6624481 1.6624481 1.7406513 1.7406513 1.9044356 1.9044356 1.9560194 1.9560194 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2624.400 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 777.600 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.120 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.25000 761 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700655 -3.5700655 -3.5605102 -3.5605102 -3.5564366 -3.5564366 -3.1242405 -3.1242405 -3.1237997 -3.1237997 -3.1234693 -3.1234693 -3.1233039 -3.1233039 -3.1225477 -3.1225477 -0.5687900 -0.5687900 -0.0154806 -0.0154806 0.1118339 0.1118339 0.1505011 0.1505011 0.2167921 0.2167921 0.2297165 0.2297165 0.2978614 0.2978614 0.3277409 0.3277409 0.4100786 0.4100786 0.7458506 0.7458506 0.8641225 0.8641225 1.0994901 1.0994901 1.2113617 1.2113617 1.3273171 1.3273171 1.4954393 1.4954393 1.5763423 1.5763423 1.6690433 1.6690433 1.7442936 1.7442936 1.9189961 1.9189961 1.9620681 1.9620681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 807.508 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.31250 762 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700651 -3.5700651 -3.5605098 -3.5605098 -3.5564372 -3.5564372 -3.1242340 -3.1242340 -3.1237998 -3.1237998 -3.1234663 -3.1234663 -3.1233108 -3.1233108 -3.1225540 -3.1225540 -0.5686835 -0.5686835 -0.0112360 -0.0112360 0.1031714 0.1031714 0.1504622 0.1504622 0.2159086 0.2159086 0.2308919 0.2308919 0.2972108 0.2972108 0.3246689 0.3246689 0.4133316 0.4133316 0.7674703 0.7674703 0.8946178 0.8946178 1.0523630 1.0523630 1.1795914 1.1795914 1.3180264 1.3180264 1.5008992 1.5008992 1.5798929 1.5798929 1.6714708 1.6714708 1.7597355 1.7597355 1.9251071 1.9251071 1.9566303 1.9566303 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 768.992 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.37500 763 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700650 -3.5700650 -3.5605089 -3.5605089 -3.5564372 -3.5564372 -3.1242325 -3.1242325 -3.1237806 -3.1237806 -3.1234602 -3.1234602 -3.1233091 -3.1233091 -3.1225522 -3.1225522 -0.5685933 -0.5685933 -0.0072013 -0.0072013 0.0956462 0.0956462 0.1503069 0.1503069 0.2149535 0.2149535 0.2321388 0.2321388 0.2965730 0.2965730 0.3223073 0.3223073 0.4156699 0.4156699 0.7936574 0.7936574 0.9201461 0.9201461 1.0159993 1.0159993 1.1419010 1.1419010 1.3141468 1.3141468 1.5024766 1.5024766 1.5805713 1.5805713 1.6712350 1.6712350 1.7801156 1.7801156 1.9276617 1.9276617 1.9485558 1.9485558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1730.232 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 741.528 Mflops Seclr4(Backtransform (CPU)) : 0.010 405.222 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.43750 764 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5700652 -3.5700652 -3.5605094 -3.5605094 -3.5564371 -3.5564371 -3.1242436 -3.1242436 -3.1237818 -3.1237818 -3.1234615 -3.1234615 -3.1232955 -3.1232955 -3.1225484 -3.1225484 -0.5685331 -0.5685331 -0.0042120 -0.0042120 0.0904263 0.0904263 0.1501553 0.1501553 0.2142623 0.2142623 0.2330525 0.2330525 0.2960855 0.2960855 0.3208322 0.3208322 0.4170530 0.4170530 0.8205573 0.8205573 0.9223036 0.9223036 1.0094164 1.0094164 1.1049053 1.1049053 1.3129433 1.3129433 1.5023116 1.5023116 1.5803688 1.5803688 1.6705498 1.6705498 1.7962306 1.7962306 1.9253118 1.9253118 1.9487833 1.9487833 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 758.191 Mflops Seclr4(Backtransform (CPU)) : 0.010 411.270 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.37500 0.50000 0.50000 765 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5700661 -3.5700661 -3.5605095 -3.5605095 -3.5564380 -3.5564380 -3.1242471 -3.1242471 -3.1237855 -3.1237855 -3.1234743 -3.1234743 -3.1233175 -3.1233175 -3.1225618 -3.1225618 -0.5685124 -0.5685124 -0.0030938 -0.0030938 0.0885407 0.0885407 0.1500945 0.1500945 0.2140087 0.2140087 0.2333778 0.2333778 0.2959051 0.2959051 0.3203349 0.3203349 0.4175039 0.4175039 0.8349883 0.8349883 0.9127076 0.9127076 1.0196882 1.0196882 1.0847798 1.0847798 1.3127189 1.3127189 1.5020416 1.5020416 1.5802306 1.5802306 1.6702622 1.6702622 1.8022346 1.8022346 1.9231637 1.9231637 1.9509987 1.9509987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 12.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 530 2 allocate phsc 0.0 MB dimensions 530 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2481.283 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1488.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.200 992.513 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.768 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.41667 0.00000 766 MATRIX SIZE 530 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5704008 -3.5698254 -3.5607451 -3.5601826 -3.5564989 -3.5563715 -3.1242355 -3.1242285 -3.1238158 -3.1237551 -3.1234333 -3.1234329 -3.1232805 -3.1232758 -3.1225310 -3.1225106 -0.5724090 -0.5650211 -0.0270134 -0.0235703 0.1300314 0.1419784 0.1438670 0.1564242 0.2100304 0.2185788 0.2261740 0.2346699 0.2914045 0.3067644 0.3354454 0.3409116 0.3941881 0.3990148 0.7038431 0.7201717 0.7764528 0.8020807 1.2470723 1.2613705 1.2787505 1.3049026 1.3157010 1.3608741 1.4413441 1.4608088 1.5138165 1.5538397 1.6522880 1.6882105 1.7267842 1.7745973 1.8936734 1.9065567 1.9265568 1.9510723 1.9540100 1.9729159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 532 2 allocate phsc 0.0 MB dimensions 532 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1505.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 627.370 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.192 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.41667 0.06250 767 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704005 -3.5698261 -3.5607451 -3.5601826 -3.5564995 -3.5563721 -3.1242376 -3.1242253 -3.1238113 -3.1237542 -3.1234407 -3.1234304 -3.1232858 -3.1232811 -3.1225354 -3.1225164 -0.5723238 -0.5650695 -0.0264564 -0.0227611 0.1272546 0.1420665 0.1433627 0.1560451 0.2106373 0.2184715 0.2260439 0.2345607 0.2912580 0.3067614 0.3347623 0.3394954 0.3952455 0.4002660 0.7070490 0.7205935 0.7805452 0.8082534 1.2213444 1.2626785 1.2703085 1.3038798 1.3181929 1.3486435 1.4393672 1.4869937 1.4988210 1.5718695 1.6503217 1.6883477 1.7289788 1.7758728 1.8887665 1.9046932 1.9169751 1.9546752 1.9574043 1.9931809 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 536 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 536 128 allocate hpanel 0.5 MB dimensions 536 128 allocate spanelus 0.5 MB dimensions 536 128 allocate slen 0.5 MB dimensions 536 128 allocate x2 0.5 MB dimensions 536 128 allocate legendre 6.8 MB dimensions 536 13 128 allocate al,bl (row) 0.2 MB dimensions 536 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 536 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 536 2 allocate phsc 0.0 MB dimensions 536 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5133.022 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1711.007 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.450 456.269 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.698 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.41667 0.12500 768 MATRIX SIZE 536 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704007 -3.5698260 -3.5607450 -3.5601825 -3.5565005 -3.5563733 -3.1242373 -3.1242259 -3.1238115 -3.1237535 -3.1234590 -3.1234498 -3.1232878 -3.1232837 -3.1225662 -3.1225478 -0.5720736 -0.5652138 -0.0248247 -0.0203845 0.1209032 0.1369817 0.1457319 0.1550196 0.2122455 0.2178290 0.2261720 0.2341246 0.2908263 0.3067503 0.3328660 0.3358582 0.3978859 0.4036179 0.7151617 0.7247553 0.7926181 0.8250849 1.1754724 1.2469469 1.2483194 1.2915113 1.3227013 1.3258891 1.4641193 1.4781896 1.5149535 1.6008804 1.6515427 1.6886097 1.7309388 1.7795681 1.8822995 1.8984125 1.9110468 1.9609594 1.9623845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1691.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 634.472 Mflops Seclr4(Backtransform (CPU)) : 0.020 203.174 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.41667 0.18750 769 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704003 -3.5698259 -3.5607447 -3.5601823 -3.5564997 -3.5563724 -3.1242337 -3.1242244 -3.1238132 -3.1237514 -3.1234575 -3.1234411 -3.1232896 -3.1232778 -3.1225772 -3.1225293 -0.5716754 -0.5654527 -0.0222429 -0.0165916 0.1128485 0.1293939 0.1477642 0.1535929 0.2144132 0.2164140 0.2270486 0.2333228 0.2901269 0.3067422 0.3301494 0.3312511 0.4011471 0.4081224 0.7241863 0.7388382 0.8121036 0.8493743 1.1244122 1.2078766 1.2165227 1.2705254 1.3139788 1.3269067 1.4626174 1.4955842 1.5291708 1.6279615 1.6591067 1.6885867 1.7386952 1.7783670 1.8786250 1.8837489 1.9320097 1.9643543 1.9733072 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 537 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 537 128 allocate hpanel 0.5 MB dimensions 537 128 allocate spanelus 0.5 MB dimensions 537 128 allocate slen 0.5 MB dimensions 537 128 allocate x2 0.5 MB dimensions 537 128 allocate legendre 6.8 MB dimensions 537 13 128 allocate al,bl (row) 0.2 MB dimensions 537 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 537 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 537 2 allocate phsc 0.0 MB dimensions 537 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2580.903 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1548.542 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 666.039 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.572 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.41667 0.25000 770 MATRIX SIZE 537 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704025 -3.5698252 -3.5607461 -3.5601821 -3.5564989 -3.5563742 -3.1242442 -3.1242282 -3.1238192 -3.1237510 -3.1234758 -3.1234630 -3.1233121 -3.1232860 -3.1225530 -3.1225288 -0.5711568 -0.5657842 -0.0189404 -0.0116749 0.1040948 0.1202883 0.1492416 0.1520408 0.2146653 0.2166819 0.2279994 0.2326361 0.2891966 0.3067330 0.3267279 0.3270592 0.4042445 0.4127538 0.7367839 0.7610329 0.8381575 0.8780988 1.0731092 1.1589228 1.1777073 1.2403130 1.3128192 1.3304964 1.4524754 1.5031899 1.5522239 1.6497355 1.6637615 1.6878351 1.7607429 1.7688787 1.8601283 1.8959947 1.9509845 1.9673380 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 652.462 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.576 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.41667 0.31250 771 MATRIX SIZE 539 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704025 -3.5698256 -3.5607460 -3.5601823 -3.5564996 -3.5563746 -3.1242465 -3.1242334 -3.1238196 -3.1237493 -3.1234847 -3.1234768 -3.1233203 -3.1232886 -3.1225576 -3.1225342 -0.5705567 -0.5661973 -0.0152912 -0.0061225 0.0955877 0.1107892 0.1499880 0.1508424 0.2130643 0.2187187 0.2278087 0.2330637 0.2881630 0.3067224 0.3229796 0.3240578 0.4068087 0.4167072 0.7552028 0.7881850 0.8697312 0.9073804 1.0251174 1.1107799 1.1346311 1.2034158 1.3164264 1.3334782 1.4464110 1.4927505 1.5817714 1.6652698 1.6660511 1.6863763 1.7550105 1.7890013 1.8442664 1.9154456 1.9595311 1.9629962 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.1 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1431.491 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.480 437.400 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.4, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.41667 0.37500 772 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704025 -3.5698250 -3.5607458 -3.5601827 -3.5565002 -3.5563750 -3.1242473 -3.1242323 -3.1238179 -3.1237453 -3.1234810 -3.1234663 -3.1233123 -3.1233108 -3.1225612 -3.1225421 -0.5699279 -0.5666672 -0.0118436 -0.0007232 0.0883355 0.1021919 0.1491703 0.1511108 0.2118690 0.2203129 0.2267900 0.2342337 0.2872014 0.3066998 0.3202762 0.3215504 0.4086689 0.4195974 0.7788079 0.8176721 0.9055180 0.9267868 0.9878181 1.0717813 1.0898804 1.1635041 1.3213645 1.3357753 1.4430436 1.4801127 1.6047861 1.6694415 1.6746390 1.6852133 1.7416661 1.8138923 1.8320975 1.9341277 1.9556715 1.9664795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 544 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 544 128 allocate hpanel 0.5 MB dimensions 544 128 allocate spanelus 0.5 MB dimensions 544 128 allocate slen 0.5 MB dimensions 544 128 allocate x2 0.5 MB dimensions 544 128 allocate legendre 6.9 MB dimensions 544 13 128 allocate al,bl (row) 0.2 MB dimensions 544 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 544 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 544 2 allocate phsc 0.0 MB dimensions 544 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2683.153 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1609.892 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 596.256 Mflops Seclr4(Backtransform (CPU)) : 0.020 207.155 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.41667 0.43750 773 MATRIX SIZE 544 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704031 -3.5698258 -3.5607446 -3.5601841 -3.5565010 -3.5563747 -3.1242415 -3.1242317 -3.1238193 -3.1237868 -3.1234750 -3.1234648 -3.1233332 -3.1233129 -3.1225702 -3.1225569 -0.5693652 -0.5671227 -0.0093092 0.0033826 0.0833810 0.0960093 0.1484166 0.1514406 0.2111420 0.2213249 0.2258890 0.2351904 0.2865153 0.3066845 0.3186821 0.3198849 0.4097691 0.4213046 0.8041019 0.8439221 0.9169297 0.9430337 0.9722281 1.0467226 1.0577243 1.1245780 1.3254866 1.3372420 1.4413863 1.4705967 1.6186643 1.6731734 1.6778664 1.6860517 1.7318625 1.8244232 1.8312803 1.9464911 1.9502445 1.9715159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 12.3 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 538 2 allocate phsc 0.0 MB dimensions 538 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2595.348 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1197.853 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.420 494.352 Mflops Seclr4(Backtransform (CPU)) : 0.020 202.611 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.6 K= 0.41667 0.41667 0.50000 774 MATRIX SIZE 538 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5704016 -3.5698258 -3.5607427 -3.5601841 -3.5565010 -3.5563726 -3.1242380 -3.1242281 -3.1237892 -3.1237798 -3.1234646 -3.1234477 -3.1233011 -3.1232982 -3.1225622 -3.1225391 -0.5690997 -0.5673502 -0.0083627 0.0049516 0.0816081 0.0937263 0.1481507 0.1515497 0.2109100 0.2216841 0.2255498 0.2355584 0.2862712 0.3066828 0.3181758 0.3193034 0.4101437 0.4218716 0.8181897 0.8546520 0.9052479 0.9651912 0.9676823 1.0201669 1.0666367 1.1005349 1.3271026 1.3377530 1.4409003 1.4670843 1.6232929 1.6748020 1.6781268 1.6870125 1.7282211 1.8218257 1.8376613 1.9483130 1.9514372 1.9723702 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.2 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.2 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.6 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 532 2 allocate phsc 0.0 MB dimensions 532 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1505.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 647.608 Mflops Seclr4(Backtransform (CPU)) : 0.020 201.655 Mflops TIME HAMILT (CPU) = 0.7, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.45833 0.00000 775 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703897 -3.5701004 -3.5604832 -3.5601981 -3.5564675 -3.5564032 -3.1242339 -3.1242290 -3.1238094 -3.1237540 -3.1234470 -3.1234361 -3.1232858 -3.1232802 -3.1225360 -3.1225173 -0.5691486 -0.5654005 -0.0292403 -0.0275104 0.1383022 0.1428427 0.1456339 0.1541614 0.2081258 0.2130204 0.2317899 0.2371068 0.2954106 0.3059717 0.3283296 0.3329526 0.3945370 0.3970585 0.7014923 0.7099513 0.7763086 0.7894611 1.2736990 1.2790606 1.2905777 1.3177085 1.3441096 1.3728435 1.4352402 1.4479289 1.5251330 1.5555280 1.6247299 1.6484187 1.7342765 1.7597173 1.9005631 1.9029550 1.9378699 1.9402816 1.9875321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 533 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 533 128 allocate hpanel 0.5 MB dimensions 533 128 allocate spanelus 0.5 MB dimensions 533 128 allocate slen 0.5 MB dimensions 533 128 allocate x2 0.5 MB dimensions 533 128 allocate legendre 6.8 MB dimensions 533 13 128 allocate al,bl (row) 0.2 MB dimensions 533 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 533 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 533 2 allocate phsc 0.0 MB dimensions 533 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2523.657 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1682.438 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.230 877.794 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.942 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.45833 0.06250 776 MATRIX SIZE 533 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703902 -3.5701005 -3.5604831 -3.5601981 -3.5564675 -3.5564032 -3.1242337 -3.1242318 -3.1238108 -3.1237540 -3.1234462 -3.1234392 -3.1232884 -3.1232816 -3.1225359 -3.1225161 -0.5690980 -0.5654176 -0.0285782 -0.0267202 0.1350534 0.1419831 0.1461712 0.1540584 0.2087421 0.2133697 0.2312579 0.2367658 0.2952292 0.3059363 0.3274705 0.3317709 0.3955540 0.3981897 0.7045659 0.7115995 0.7805760 0.7948960 1.2452194 1.2778872 1.2817923 1.3093988 1.3473365 1.3648463 1.4416626 1.4677158 1.5190369 1.5665940 1.6254314 1.6496550 1.7380580 1.7628093 1.8945462 1.8995595 1.9363678 1.9444417 1.9852008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 535 2 allocate phsc 0.0 MB dimensions 535 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1701.449 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1701.449 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 638.043 Mflops Seclr4(Backtransform (CPU)) : 0.040 101.968 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.45833 0.12500 777 MATRIX SIZE 535 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703903 -3.5700998 -3.5604831 -3.5601985 -3.5564676 -3.5564039 -3.1242334 -3.1242329 -3.1238090 -3.1237636 -3.1234587 -3.1234471 -3.1232865 -3.1232822 -3.1225529 -3.1225414 -0.5689496 -0.5654697 -0.0266356 -0.0243970 0.1284995 0.1367942 0.1479566 0.1536477 0.2103541 0.2141881 0.2300035 0.2357385 0.2946776 0.3058240 0.3251458 0.3287249 0.3981657 0.4011844 0.7128585 0.7182180 0.7931073 0.8101944 1.1988700 1.2416664 1.2639982 1.2925238 1.3459896 1.3565196 1.4705772 1.4856034 1.5186054 1.5850703 1.6299713 1.6528336 1.7455689 1.7714005 1.8853826 1.8992300 1.9327811 1.9513342 1.9801942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 535 2 allocate phsc 0.0 MB dimensions 535 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 1276.086 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1914.130 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 638.043 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.957 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.45833 0.18750 778 MATRIX SIZE 535 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703903 -3.5700991 -3.5604829 -3.5601984 -3.5564684 -3.5564041 -3.1242343 -3.1242281 -3.1238076 -3.1237616 -3.1234704 -3.1234584 -3.1232847 -3.1232779 -3.1225816 -3.1225588 -0.5687154 -0.5655595 -0.0235520 -0.0206945 0.1202330 0.1289037 0.1493963 0.1529502 0.2124572 0.2149003 0.2287723 0.2341626 0.2937566 0.3056225 0.3219368 0.3248712 0.4014708 0.4051140 0.7243681 0.7330233 0.8131721 0.8332181 1.1470171 1.1932279 1.2319030 1.2641565 1.3444188 1.3555579 1.4861835 1.5018004 1.5307896 1.6012093 1.6398614 1.6563680 1.7556096 1.7786272 1.8851730 1.9051189 1.9318227 1.9622692 1.9782437 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 535 2 allocate phsc 0.0 MB dimensions 535 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2552.173 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1531.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 658.625 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.957 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.45833 0.25000 779 MATRIX SIZE 535 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703912 -3.5700996 -3.5604825 -3.5601982 -3.5564671 -3.5564039 -3.1242400 -3.1242279 -3.1237967 -3.1237627 -3.1234688 -3.1234672 -3.1233013 -3.1232832 -3.1225460 -3.1225330 -0.5684142 -0.5656901 -0.0195911 -0.0159054 0.1110652 0.1195600 0.1503835 0.1521343 0.2144939 0.2150361 0.2281265 0.2324721 0.2925034 0.3052985 0.3185010 0.3211572 0.4046893 0.4090652 0.7407118 0.7547207 0.8397394 0.8617107 1.0944948 1.1415938 1.1912056 1.2272751 1.3457229 1.3573124 1.4835756 1.5157725 1.5505671 1.6131330 1.6503595 1.6588906 1.7702653 1.7781627 1.8990248 1.9032997 1.9385357 1.9832226 1.9858480 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 539 allocate HS 2.2 MB allocate Z 12.3 MB allocate spanel 0.5 MB dimensions 539 128 allocate hpanel 0.5 MB dimensions 539 128 allocate spanelus 0.5 MB dimensions 539 128 allocate slen 0.5 MB dimensions 539 128 allocate x2 0.5 MB dimensions 539 128 allocate legendre 6.8 MB dimensions 539 13 128 allocate al,bl (row) 0.2 MB dimensions 539 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 539 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 539 2 allocate phsc 0.0 MB dimensions 539 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1739.898 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1739.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 673.509 Mflops Seclr4(Backtransform (CPU)) : 0.030 135.576 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.45833 0.31250 780 MATRIX SIZE 539 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703916 -3.5701005 -3.5604824 -3.5601987 -3.5564681 -3.5564052 -3.1242462 -3.1242349 -3.1237834 -3.1237656 -3.1234832 -3.1234776 -3.1233131 -3.1232993 -3.1225477 -3.1225420 -0.5680719 -0.5658631 -0.0151828 -0.0105201 0.1019593 0.1099202 0.1509923 0.1513785 0.2142824 0.2163170 0.2277680 0.2314682 0.2910717 0.3047969 0.3154288 0.3181483 0.4073750 0.4123984 0.7626689 0.7813816 0.8715299 0.8930229 1.0443774 1.0915799 1.1465282 1.1854407 1.3489749 1.3596240 1.4818310 1.5142487 1.5725377 1.6212193 1.6559749 1.6621376 1.7717391 1.7871932 1.8955949 1.9219778 1.9481069 1.9819029 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 543 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 543 128 allocate hpanel 0.5 MB dimensions 543 128 allocate spanelus 0.5 MB dimensions 543 128 allocate slen 0.5 MB dimensions 543 128 allocate x2 0.5 MB dimensions 543 128 allocate legendre 6.9 MB dimensions 543 13 128 allocate al,bl (row) 0.2 MB dimensions 543 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 543 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 543 2 allocate phsc 0.0 MB dimensions 543 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1778.922 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1778.922 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 646.881 Mflops Seclr4(Backtransform (CPU)) : 0.020 206.394 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.45833 0.37500 781 MATRIX SIZE 543 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703922 -3.5701014 -3.5604824 -3.5601990 -3.5564689 -3.5564056 -3.1242481 -3.1242408 -3.1237853 -3.1237730 -3.1234906 -3.1234874 -3.1233175 -3.1233156 -3.1225522 -3.1225475 -0.5677207 -0.5660704 -0.0109808 -0.0053136 0.0940459 0.1012862 0.1506526 0.1514634 0.2134428 0.2173785 0.2271529 0.2315840 0.2897293 0.3041367 0.3131595 0.3160610 0.4093343 0.4148237 0.7891183 0.8107996 0.9065992 0.9213969 1.0012753 1.0485949 1.1011405 1.1418004 1.3528069 1.3616623 1.4811037 1.5082878 1.5889287 1.6253999 1.6582655 1.6659122 1.7645804 1.8005405 1.8881811 1.9438631 1.9617525 1.9759442 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 954.327 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.45833 0.43750 782 MATRIX SIZE 540 WEIGHT=16.00 PGR: EIGENVALUES ARE: -3.5703918 -3.5700999 -3.5604817 -3.5601987 -3.5564682 -3.5564053 -3.1242428 -3.1242347 -3.1237837 -3.1237687 -3.1234808 -3.1234674 -3.1233241 -3.1232953 -3.1225546 -3.1225449 -0.5674130 -0.5662806 -0.0078538 -0.0013786 0.0885547 0.0951373 0.1502343 0.1516698 0.2128052 0.2178311 0.2266881 0.2320771 0.2887764 0.3035188 0.3118658 0.3148724 0.4105165 0.4162793 0.8162381 0.8379165 0.9276769 0.9401127 0.9788102 1.0252854 1.0606138 1.0999181 1.3559266 1.3629647 1.4811002 1.5027177 1.5990942 1.6261274 1.6603116 1.6681877 1.7591688 1.8082129 1.8831848 1.9609753 1.9632590 1.9850326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2712.856 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 657.662 Mflops Seclr4(Backtransform (CPU)) : 0.020 208.681 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.45833 0.50000 783 MATRIX SIZE 546 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5703920 -3.5701013 -3.5604817 -3.5602002 -3.5564699 -3.5564055 -3.1242477 -3.1242430 -3.1237861 -3.1237856 -3.1234893 -3.1234655 -3.1233378 -3.1233255 -3.1225630 -3.1225594 -0.5672707 -0.5663896 -0.0066823 0.0001120 0.0865702 0.0928745 0.1500868 0.1517348 0.2125664 0.2179244 0.2265369 0.2322973 0.2884208 0.3032502 0.3114525 0.3144789 0.4108977 0.4167544 0.8308438 0.8501839 0.9197512 0.9484385 0.9860794 1.0159493 1.0506254 1.0731918 1.3571546 1.3633820 1.4812406 1.5004341 1.6027195 1.6257679 1.6612341 1.6689222 1.7571720 1.8105585 1.8814514 1.9596697 1.9723964 1.9888151 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 725.111 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.218 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.50000 0.00000 784 MATRIX SIZE 534 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5702899 -3.5702899 -3.5602991 -3.5602991 -3.5564354 -3.5564354 -3.1242341 -3.1242341 -3.1237745 -3.1237745 -3.1234488 -3.1234488 -3.1232865 -3.1232865 -3.1225245 -3.1225245 -0.5667800 -0.5667800 -0.0294351 -0.0294351 0.1423529 0.1423529 0.1495527 0.1495527 0.2093097 0.2093097 0.2359944 0.2359944 0.3012950 0.3012950 0.3278463 0.3278463 0.3955583 0.3955583 0.7036220 0.7036220 0.7807418 0.7807418 1.2886031 1.2886031 1.2981658 1.2981658 1.3740549 1.3740549 1.4363949 1.4363949 1.5452749 1.5452749 1.6206212 1.6206212 1.7447444 1.7447444 1.9023840 1.9023840 1.9358407 1.9358407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1522.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 751.967 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.609 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.50000 0.06250 785 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702894 -3.5702894 -3.5602998 -3.5602998 -3.5564352 -3.5564352 -3.1242342 -3.1242342 -3.1237908 -3.1237908 -3.1234419 -3.1234419 -3.1232858 -3.1232858 -3.1225311 -3.1225311 -0.5667637 -0.5667637 -0.0286952 -0.0286952 0.1399160 0.1399160 0.1501415 0.1501415 0.2098308 0.2098308 0.2354787 0.2354787 0.3011547 0.3011547 0.3268626 0.3268626 0.3966111 0.3966111 0.7061668 0.7061668 0.7854982 0.7854982 1.2659817 1.2659817 1.2963321 1.2963321 1.3710845 1.3710845 1.4501232 1.4501232 1.5471016 1.5471016 1.6231803 1.6231803 1.7487848 1.7487848 1.8971217 1.8971217 1.9382909 1.9382909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 532 2 allocate phsc 0.0 MB dimensions 532 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2509.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1672.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 772.148 Mflops Seclr4(Backtransform (CPU)) : 0.030 132.078 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.50000 0.12500 786 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702891 -3.5702891 -3.5602989 -3.5602989 -3.5564350 -3.5564350 -3.1242325 -3.1242325 -3.1237719 -3.1237719 -3.1234471 -3.1234471 -3.1232814 -3.1232814 -3.1225335 -3.1225335 -0.5667172 -0.5667172 -0.0265209 -0.0265209 0.1339483 0.1339483 0.1508951 0.1508951 0.2111911 0.2111911 0.2340925 0.2340925 0.3007161 0.3007161 0.3242883 0.3242883 0.3993506 0.3993506 0.7140511 0.7140511 0.7992436 0.7992436 1.2218602 1.2218602 1.2795838 1.2795838 1.3656658 1.3656658 1.4769475 1.4769475 1.5521840 1.5521840 1.6297170 1.6297170 1.7586726 1.7586726 1.8913260 1.8913260 1.9427276 1.9427276 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1691.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 780.889 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.609 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.50000 0.18750 787 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702891 -3.5702891 -3.5602988 -3.5602988 -3.5564357 -3.5564357 -3.1242332 -3.1242332 -3.1237728 -3.1237728 -3.1234642 -3.1234642 -3.1232791 -3.1232791 -3.1225596 -3.1225596 -0.5666476 -0.5666476 -0.0230644 -0.0230644 0.1257920 0.1257920 0.1513005 0.1513005 0.2128552 0.2128552 0.2322627 0.2322627 0.2999315 0.2999315 0.3209651 0.3209651 0.4028777 0.4028777 0.7277093 0.7277093 0.8206986 0.8206986 1.1705582 1.1705582 1.2490610 1.2490610 1.3627664 1.3627664 1.4998717 1.4998717 1.5598122 1.5598122 1.6380580 1.6380580 1.7691719 1.7691719 1.8953261 1.8953261 1.9503134 1.9503134 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1522.733 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 780.889 Mflops Seclr4(Backtransform (CPU)) : 0.030 133.073 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.50000 0.25000 788 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702893 -3.5702893 -3.5602990 -3.5602990 -3.5564351 -3.5564351 -3.1242375 -3.1242375 -3.1237741 -3.1237741 -3.1234733 -3.1234733 -3.1232844 -3.1232844 -3.1225366 -3.1225366 -0.5665653 -0.5665653 -0.0186072 -0.0186072 0.1164330 0.1164330 0.1514451 0.1514451 0.2142821 0.2142821 0.2305591 0.2305591 0.2987672 0.2987672 0.3177439 0.3177439 0.4063713 0.4063713 0.7472269 0.7472269 0.8482974 0.8482974 1.1178960 1.1178960 1.2095358 1.2095358 1.3628441 1.3628441 1.5134294 1.5134294 1.5681554 1.5681554 1.6463259 1.6463259 1.7769145 1.7769145 1.9093772 1.9093772 1.9590372 1.9590372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 540 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 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 allocate YL 0.3 MB dimensions 15 540 2 allocate phsc 0.0 MB dimensions 540 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1749.600 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1749.600 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 777.600 Mflops Seclr4(Backtransform (CPU)) : 0.030 136.080 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.50000 0.31250 789 MATRIX SIZE 540 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702908 -3.5702908 -3.5602991 -3.5602991 -3.5564361 -3.5564361 -3.1242414 -3.1242414 -3.1237831 -3.1237831 -3.1234807 -3.1234807 -3.1233039 -3.1233039 -3.1225468 -3.1225468 -0.5664835 -0.5664835 -0.0136219 -0.0136219 0.1069470 0.1069470 0.1514423 0.1514423 0.2150369 0.2150369 0.2294595 0.2294595 0.2973077 0.2973077 0.3151727 0.3151727 0.4092926 0.4092926 0.7720128 0.7720128 0.8801685 0.8801685 1.0672528 1.0672528 1.1654847 1.1654847 1.3645621 1.3645621 1.5195737 1.5195737 1.5745437 1.5745437 1.6530849 1.6530849 1.7818371 1.7818371 1.9294871 1.9294871 1.9553458 1.9553458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 758.191 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.50000 0.37500 790 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702907 -3.5702907 -3.5602993 -3.5602993 -3.5564368 -3.5564368 -3.1242415 -3.1242415 -3.1237849 -3.1237849 -3.1234796 -3.1234796 -3.1233146 -3.1233146 -3.1225525 -3.1225525 -0.5664139 -0.5664139 -0.0088329 -0.0088329 0.0985664 0.0985664 0.1513844 0.1513844 0.2151147 0.2151147 0.2290891 0.2290891 0.2958378 0.2958378 0.3134396 0.3134396 0.4114299 0.4114299 0.8004348 0.8004348 0.9129027 0.9129027 1.0230278 1.0230278 1.1202770 1.1202770 1.3667312 1.3667312 1.5216147 1.5216147 1.5782768 1.5782768 1.6578105 1.6578105 1.7843840 1.7843840 1.9430023 1.9430023 1.9562354 1.9562354 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.130 1224.770 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.370 573.766 Mflops Seclr4(Backtransform (CPU)) : 0.030 137.090 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.41667 0.50000 0.43750 791 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5702902 -3.5702902 -3.5602994 -3.5602994 -3.5564364 -3.5564364 -3.1242431 -3.1242431 -3.1237851 -3.1237851 -3.1234758 -3.1234758 -3.1233084 -3.1233084 -3.1225497 -3.1225497 -0.5663672 -0.5663672 -0.0052420 -0.0052420 0.0926689 0.0926689 0.1513250 0.1513250 0.2148924 0.2148924 0.2291287 0.2291287 0.2947428 0.2947428 0.3124814 0.3124814 0.4127120 0.4127120 0.8281349 0.8281349 0.9343006 0.9343006 0.9990724 0.9990724 1.0778474 1.0778474 1.3684490 1.3684490 1.5218740 1.5218740 1.5800841 1.5800841 1.6605790 1.6605790 1.7852602 1.7852602 1.9366581 1.9366581 1.9776176 1.9776176 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 1479.739 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 723.428 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.4 K= 0.41667 0.50000 0.50000 792 MATRIX SIZE 546 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5702907 -3.5702907 -3.5603002 -3.5603002 -3.5564378 -3.5564378 -3.1242487 -3.1242487 -3.1237855 -3.1237855 -3.1234855 -3.1234855 -3.1233288 -3.1233288 -3.1225612 -3.1225612 -0.5663512 -0.5663512 -0.0038877 -0.0038877 0.0905179 0.0905179 0.1513003 0.1513003 0.2147626 0.2147626 0.2291852 0.2291852 0.2943309 0.2943309 0.3121694 0.3121694 0.4131430 0.4131430 0.8420705 0.8420705 0.9333420 0.9333420 1.0047108 1.0047108 1.0534127 1.0534127 1.3690958 1.3690958 1.5217784 1.5217784 1.5806168 1.5806168 1.6614940 1.6614940 1.7854073 1.7854073 1.9340792 1.9340792 1.9873872 1.9873872 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1691.926 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1691.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 634.472 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.218 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.45833 0.45833 0.00000 793 MATRIX SIZE 534 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5704526 -3.5703082 -3.5602868 -3.5601421 -3.5564520 -3.5564191 -3.1242329 -3.1242228 -3.1237984 -3.1237530 -3.1234601 -3.1234390 -3.1232904 -3.1232855 -3.1225404 -3.1225246 -0.5667728 -0.5648714 -0.0317984 -0.0309253 0.1449141 0.1455533 0.1461654 0.1538836 0.2047486 0.2076566 0.2376701 0.2410489 0.2989025 0.3075317 0.3194869 0.3244289 0.3939865 0.3953277 0.6971946 0.7016052 0.7727042 0.7794866 1.3015849 1.3020710 1.3171504 1.3508085 1.3568437 1.3620982 1.4374464 1.4395045 1.5260573 1.5591858 1.5934015 1.6177374 1.7299252 1.7439963 1.9090233 1.9206286 1.9247684 1.9409941 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 12.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 530 2 allocate phsc 0.0 MB dimensions 530 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4962.567 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1654.189 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 640.331 Mflops Seclr4(Backtransform (CPU)) : 0.030 131.087 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.45833 0.06250 794 MATRIX SIZE 530 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704530 -3.5703076 -3.5602850 -3.5601420 -3.5564512 -3.5564183 -3.1242304 -3.1242251 -3.1237649 -3.1237533 -3.1234508 -3.1234391 -3.1232836 -3.1232810 -3.1225209 -3.1225160 -0.5667414 -0.5648743 -0.0310523 -0.0301145 0.1408090 0.1441800 0.1479429 0.1537080 0.2054754 0.2082181 0.2369813 0.2405199 0.2986335 0.3075314 0.3184371 0.3233782 0.3949413 0.3963521 0.7006732 0.7043663 0.7767708 0.7842220 1.2696449 1.2983645 1.3014827 1.3305165 1.3648457 1.3653898 1.4467817 1.4656190 1.5227480 1.5653550 1.5950784 1.6185925 1.7360859 1.7493368 1.9075833 1.9133451 1.9260586 1.9409393 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 526 allocate HS 2.1 MB allocate Z 12.0 MB allocate spanel 0.5 MB dimensions 526 128 allocate hpanel 0.5 MB dimensions 526 128 allocate spanelus 0.5 MB dimensions 526 128 allocate slen 0.5 MB dimensions 526 128 allocate x2 0.5 MB dimensions 526 128 allocate legendre 6.7 MB dimensions 526 13 128 allocate al,bl (row) 0.2 MB dimensions 526 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 526 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 526 2 allocate phsc 0.0 MB dimensions 526 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2425.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1819.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.220 882.010 Mflops Seclr4(Backtransform (CPU)) : 0.030 129.115 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.3 K= 0.45833 0.45833 0.12500 795 MATRIX SIZE 526 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704527 -3.5703061 -3.5602849 -3.5601418 -3.5564496 -3.5564185 -3.1242259 -3.1242217 -3.1237646 -3.1237486 -3.1234545 -3.1234281 -3.1232766 -3.1232746 -3.1225350 -3.1225094 -0.5666500 -0.5648847 -0.0288634 -0.0277306 0.1342924 0.1386307 0.1495521 0.1532863 0.2073210 0.2096599 0.2351637 0.2389749 0.2977832 0.3075309 0.3156019 0.3207228 0.3974272 0.3990460 0.7103429 0.7134704 0.7887825 0.7979217 1.2221036 1.2573036 1.2686959 1.2974095 1.3711468 1.3762148 1.4800270 1.4972638 1.5174227 1.5776008 1.5999981 1.6210010 1.7517506 1.7651211 1.8986241 1.9055988 1.9304729 1.9431769 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.090 1691.926 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.340 597.150 Mflops Seclr4(Backtransform (CPU)) : 0.010 406.347 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.45833 0.18750 796 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704542 -3.5703063 -3.5602850 -3.5601418 -3.5564522 -3.5564203 -3.1242334 -3.1242227 -3.1237709 -3.1237499 -3.1234829 -3.1234703 -3.1232817 -3.1232791 -3.1225723 -3.1225659 -0.5665075 -0.5649068 -0.0253837 -0.0239335 0.1258779 0.1304665 0.1505537 0.1527892 0.2097080 0.2114194 0.2327801 0.2366182 0.2962904 0.3075102 0.3116959 0.3175351 0.4006073 0.4025344 0.7247990 0.7301941 0.8082270 0.8193511 1.1691450 1.2045588 1.2280930 1.2572562 1.3783524 1.3852197 1.5107848 1.5133833 1.5233012 1.5893096 1.6068686 1.6243411 1.7720674 1.7853155 1.8886034 1.9076791 1.9376038 1.9537793 1.9898015 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 532 2 allocate phsc 0.0 MB dimensions 532 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1505.688 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 647.608 Mflops Seclr4(Backtransform (CPU)) : 0.030 134.436 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.45833 0.25000 797 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704540 -3.5703073 -3.5602848 -3.5601415 -3.5564508 -3.5564186 -3.1242339 -3.1242285 -3.1237724 -3.1237534 -3.1234743 -3.1234737 -3.1232825 -3.1232823 -3.1225349 -3.1225277 -0.5663260 -0.5649448 -0.0208982 -0.0190194 0.1163162 0.1208111 0.1512208 0.1523270 0.2121528 0.2129806 0.2304497 0.2338964 0.2942390 0.3074862 0.3074994 0.3147553 0.4037759 0.4060373 0.7445948 0.7532227 0.8343414 0.8469957 1.1153574 1.1500841 1.1830172 1.2127671 1.3851531 1.3921325 1.5107498 1.5242672 1.5508394 1.5982791 1.6132249 1.6274411 1.7903057 1.7953094 1.8978326 1.9181941 1.9400782 1.9766429 1.9902564 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 535 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 535 2 allocate phsc 0.0 MB dimensions 535 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2552.173 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1531.304 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 638.043 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.559 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.45833 0.45833 0.31250 798 MATRIX SIZE 535 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704540 -3.5703079 -3.5602849 -3.5601412 -3.5564513 -3.5564195 -3.1242357 -3.1242270 -3.1237792 -3.1237525 -3.1234724 -3.1234717 -3.1233097 -3.1232843 -3.1225459 -3.1225335 -0.5661241 -0.5650045 -0.0158799 -0.0134943 0.1066503 0.1108578 0.1516683 0.1519364 0.2138956 0.2142847 0.2285353 0.2314203 0.2919462 0.3035954 0.3074909 0.3127680 0.4064488 0.4090028 0.7695448 0.7808760 0.8661784 0.8790724 1.0634622 1.0977595 1.1356691 1.1660704 1.3913695 1.3974951 1.5090100 1.5274860 1.5747255 1.6046512 1.6177252 1.6292887 1.7893646 1.8008122 1.9268755 1.9327193 1.9418201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 541 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 541 128 allocate hpanel 0.5 MB dimensions 541 128 allocate spanelus 0.5 MB dimensions 541 128 allocate slen 0.5 MB dimensions 541 128 allocate x2 0.5 MB dimensions 541 128 allocate legendre 6.9 MB dimensions 541 13 128 allocate al,bl (row) 0.2 MB dimensions 541 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 541 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 541 2 allocate phsc 0.0 MB dimensions 541 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2639.007 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1759.338 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 639.759 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.45833 0.37500 799 MATRIX SIZE 541 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704549 -3.5703086 -3.5602860 -3.5601420 -3.5564525 -3.5564207 -3.1242448 -3.1242375 -3.1237827 -3.1237545 -3.1234922 -3.1234903 -3.1233177 -3.1233125 -3.1225510 -3.1225423 -0.5659223 -0.5650869 -0.0110616 -0.0081518 0.0981206 0.1019465 0.1516322 0.1519651 0.2141305 0.2159225 0.2269239 0.2299057 0.2898880 0.3004795 0.3074650 0.3115299 0.4084270 0.4111823 0.7981015 0.8108622 0.9026145 0.9125624 1.0165266 1.0515074 1.0878405 1.1191450 1.3966515 1.4014860 1.5078138 1.5263774 1.5928594 1.6090130 1.6203062 1.6298475 1.7786129 1.8036330 1.9235292 1.9587594 1.9765851 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.45833 0.43750 800 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704561 -3.5703076 -3.5602859 -3.5601415 -3.5564526 -3.5564210 -3.1242421 -3.1242360 -3.1237597 -3.1237516 -3.1234944 -3.1234845 -3.1233388 -3.1233029 -3.1225461 -3.1225377 -0.5657499 -0.5651784 -0.0074504 -0.0041169 0.0921281 0.0956099 0.1514456 0.1521333 0.2140171 0.2169490 0.2256700 0.2293895 0.2884961 0.2984796 0.3074396 0.3108815 0.4096115 0.4124929 0.8259837 0.8380149 0.9374096 0.9417505 0.9818593 1.0217341 1.0417674 1.0746549 1.4003230 1.4040102 1.5070583 1.5242407 1.6052542 1.6116448 1.6207889 1.6297562 1.7699788 1.8033282 1.9170907 1.9876966 1.9986822 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5307.336 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.320 663.417 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.291 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.5 K= 0.45833 0.45833 0.50000 801 MATRIX SIZE 542 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5704541 -3.5703084 -3.5602853 -3.5601424 -3.5564541 -3.5564191 -3.1242424 -3.1242395 -3.1237562 -3.1237521 -3.1235014 -3.1234693 -3.1233304 -3.1233060 -3.1225508 -3.1225285 -0.5656715 -0.5652281 -0.0060865 -0.0025863 0.0899474 0.0932810 0.1513838 0.1521865 0.2139251 0.2173054 0.2251846 0.2293166 0.2879997 0.2977950 0.3074270 0.3106772 0.4100088 0.4129379 0.8401840 0.8502501 0.9393577 0.9700830 0.9706525 1.0111192 1.0244558 1.0450485 1.4016542 1.4048812 1.5067969 1.5232522 1.6104107 1.6125422 1.6200507 1.6296476 1.7667526 1.8028950 1.9148170 1.9964057 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 12.1 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) : 0.0 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 530 2 allocate phsc 0.0 MB dimensions 530 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1654.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1860.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 735.195 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.50000 0.00000 802 MATRIX SIZE 530 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5704253 -3.5704253 -3.5601707 -3.5601707 -3.5564352 -3.5564352 -3.1242229 -3.1242229 -3.1237455 -3.1237455 -3.1234492 -3.1234492 -3.1232841 -3.1232841 -3.1225228 -3.1225228 -0.5653232 -0.5653232 -0.0323868 -0.0323868 0.1459055 0.1459055 0.1510214 0.1510214 0.2046672 0.2046672 0.2413024 0.2413024 0.3043696 0.3043696 0.3184529 0.3184529 0.3943034 0.3943034 0.6973053 0.6973053 0.7738029 0.7738029 1.3146328 1.3146328 1.3296545 1.3296545 1.3733472 1.3733472 1.4360410 1.4360410 1.5458994 1.5458994 1.5900578 1.5900578 1.7327717 1.7327717 1.9143832 1.9143832 1.9351172 1.9351172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 526 allocate HS 2.1 MB allocate Z 12.0 MB allocate spanel 0.5 MB dimensions 526 128 allocate hpanel 0.5 MB dimensions 526 128 allocate spanelus 0.5 MB dimensions 526 128 allocate slen 0.5 MB dimensions 526 128 allocate x2 0.5 MB dimensions 526 128 allocate legendre 6.7 MB dimensions 526 13 128 allocate al,bl (row) 0.2 MB dimensions 526 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 526 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 526 2 allocate phsc 0.0 MB dimensions 526 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2425.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1819.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 718.674 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.50000 0.06250 803 MATRIX SIZE 526 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704250 -3.5704250 -3.5601707 -3.5601707 -3.5564344 -3.5564344 -3.1242211 -3.1242211 -3.1237469 -3.1237469 -3.1234414 -3.1234414 -3.1232782 -3.1232782 -3.1225152 -3.1225152 -0.5653099 -0.5653099 -0.0315924 -0.0315924 0.1436446 0.1436446 0.1513060 0.1513060 0.2053585 0.2053585 0.2406377 0.2406377 0.3041494 0.3041494 0.3174659 0.3174659 0.3952659 0.3952659 0.7006889 0.7006889 0.7780433 0.7780433 1.2901384 1.2901384 1.3182006 1.3182006 1.3770724 1.3770724 1.4553416 1.4553416 1.5469110 1.5469110 1.5920097 1.5920097 1.7392006 1.7392006 1.9135188 1.9135188 1.9318458 1.9318458 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 526 allocate HS 2.1 MB allocate Z 12.0 MB allocate spanel 0.5 MB dimensions 526 128 allocate hpanel 0.5 MB dimensions 526 128 allocate spanelus 0.5 MB dimensions 526 128 allocate slen 0.5 MB dimensions 526 128 allocate x2 0.5 MB dimensions 526 128 allocate legendre 6.7 MB dimensions 526 13 128 allocate al,bl (row) 0.2 MB dimensions 526 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 526 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.5 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 526 2 allocate phsc 0.0 MB dimensions 526 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2425.526 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1819.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 746.316 Mflops Seclr4(Backtransform (CPU)) : 0.010 387.346 Mflops TIME HAMILT (CPU) = 0.6, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.50000 0.12500 804 MATRIX SIZE 526 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704253 -3.5704253 -3.5601705 -3.5601705 -3.5564339 -3.5564339 -3.1242239 -3.1242239 -3.1237488 -3.1237488 -3.1234488 -3.1234488 -3.1232759 -3.1232759 -3.1225187 -3.1225187 -0.5652722 -0.5652722 -0.0292586 -0.0292586 0.1377872 0.1377872 0.1516304 0.1516304 0.2071363 0.2071363 0.2387825 0.2387825 0.3033643 0.3033643 0.3150129 0.3150129 0.3977780 0.3977780 0.7107502 0.7107502 0.7905138 0.7905138 1.2438408 1.2438408 1.2837065 1.2837065 1.3876405 1.3876405 1.4882293 1.4882293 1.5494568 1.5494568 1.5968789 1.5968789 1.7572619 1.7572619 1.9065463 1.9065463 1.9326381 1.9326381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5075.777 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 725.111 Mflops Seclr4(Backtransform (CPU)) : 0.010 399.218 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.50000 0.18750 805 MATRIX SIZE 534 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704262 -3.5704262 -3.5601705 -3.5601705 -3.5564362 -3.5564362 -3.1242284 -3.1242284 -3.1237524 -3.1237524 -3.1234859 -3.1234859 -3.1232810 -3.1232810 -3.1225653 -3.1225653 -0.5652161 -0.5652161 -0.0255424 -0.0255424 0.1294643 0.1294643 0.1518129 0.1518129 0.2094013 0.2094013 0.2361156 0.2361156 0.3016904 0.3016904 0.3123166 0.3123166 0.4010237 0.4010237 0.7271961 0.7271961 0.8105328 0.8105328 1.1907368 1.1907368 1.2410173 1.2410173 1.3971463 1.3971463 1.5161315 1.5161315 1.5531859 1.5531859 1.6025878 1.6025878 1.7814086 1.7814086 1.8987294 1.8987294 1.9442493 1.9442493 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 532 2 allocate phsc 0.0 MB dimensions 532 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2509.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1672.986 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 772.148 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.234 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.50000 0.25000 806 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704261 -3.5704261 -3.5601708 -3.5601708 -3.5564346 -3.5564346 -3.1242312 -3.1242312 -3.1237630 -3.1237630 -3.1234762 -3.1234762 -3.1232830 -3.1232830 -3.1225318 -3.1225318 -0.5651491 -0.5651491 -0.0207406 -0.0207406 0.1197428 0.1197428 0.1519288 0.1519288 0.2116574 0.2116574 0.2331617 0.2331617 0.2990199 0.2990199 0.3104192 0.3104192 0.4042801 0.4042801 0.7494434 0.7494434 0.8371366 0.8371366 1.1363862 1.1363862 1.1946080 1.1946080 1.4047452 1.4047452 1.5334686 1.5334686 1.5592741 1.5592741 1.6076531 1.6076531 1.7986318 1.7986318 1.9061353 1.9061353 1.9624660 1.9624660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 532 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 532 2 allocate phsc 0.0 MB dimensions 532 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2509.479 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1882.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 772.148 Mflops Seclr4(Backtransform (CPU)) : 0.020 198.117 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.50000 0.31250 807 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704260 -3.5704260 -3.5601705 -3.5601705 -3.5564348 -3.5564348 -3.1242299 -3.1242299 -3.1237619 -3.1237619 -3.1234725 -3.1234725 -3.1232841 -3.1232841 -3.1225373 -3.1225373 -0.5650826 -0.5650826 -0.0153509 -0.0153509 0.1097921 0.1097921 0.1520052 0.1520052 0.2135034 0.2135034 0.2304392 0.2304392 0.2959504 0.2959504 0.3093945 0.3093945 0.4070451 0.4070451 0.7764354 0.7764354 0.8691454 0.8691454 1.0838366 1.0838366 1.1465261 1.1465261 1.4108601 1.4108601 1.5403111 1.5403111 1.5676476 1.5676476 1.6118505 1.6118505 1.7999962 1.7999962 1.9350792 1.9350792 1.9747923 1.9747923 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2653.668 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1769.112 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 786.272 Mflops Seclr4(Backtransform (CPU)) : 0.020 205.635 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.50000 0.37500 808 MATRIX SIZE 542 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704272 -3.5704272 -3.5601718 -3.5601718 -3.5564362 -3.5564362 -3.1242396 -3.1242396 -3.1237825 -3.1237825 -3.1234837 -3.1234837 -3.1233144 -3.1233144 -3.1225512 -3.1225512 -0.5650269 -0.5650269 -0.0101568 -0.0101568 0.1009304 0.1009304 0.1520573 0.1520573 0.2147414 0.2147414 0.2283671 0.2283671 0.2932734 0.2932734 0.3088622 0.3088622 0.4090781 0.4090781 0.8061681 0.8061681 0.9049386 0.9049386 1.0361443 1.0361443 1.0985119 1.0985119 1.4155714 1.4155714 1.5418971 1.5418971 1.5745948 1.5745948 1.6154619 1.6154619 1.7935289 1.7935289 1.9715693 1.9715693 1.9739868 1.9739868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 764.943 Mflops Seclr4(Backtransform (CPU)) : 0.020 204.187 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.50000 0.43750 809 MATRIX SIZE 550 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -3.5704280 -3.5704280 -3.5601732 -3.5601732 -3.5564376 -3.5564376 -3.1242517 -3.1242517 -3.1237857 -3.1237857 -3.1235046 -3.1235046 -3.1233368 -3.1233368 -3.1225576 -3.1225576 -0.5649899 -0.5649899 -0.0062452 -0.0062452 0.0946543 0.0946543 0.1520879 0.1520879 0.2153669 0.2153669 0.2271637 0.2271637 0.2915023 0.2915023 0.3085949 0.3085949 0.4103133 0.4103133 0.8338330 0.8338330 0.9402429 0.9402429 1.0003542 1.0003542 1.0531080 1.0531080 1.4186328 1.4186328 1.5418102 1.5418102 1.5785806 1.5785806 1.6182090 1.6182090 1.7873362 1.7873362 1.9678621 1.9678621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 550 allocate HS 2.3 MB allocate Z 12.6 MB allocate spanel 0.5 MB dimensions 550 128 allocate hpanel 0.5 MB dimensions 550 128 allocate spanelus 0.5 MB dimensions 550 128 allocate slen 0.5 MB dimensions 550 128 allocate x2 0.5 MB dimensions 550 128 allocate legendre 7.0 MB dimensions 550 13 128 allocate al,bl (row) 0.2 MB dimensions 550 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 550 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 550 2 allocate phsc 0.0 MB dimensions 550 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5545.833 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1663.750 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 764.943 Mflops Seclr4(Backtransform (CPU)) : 0.010 408.375 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.45833 0.50000 0.50000 810 MATRIX SIZE 550 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -3.5704282 -3.5704282 -3.5601727 -3.5601727 -3.5564372 -3.5564372 -3.1242466 -3.1242466 -3.1237883 -3.1237883 -3.1234960 -3.1234960 -3.1233391 -3.1233391 -3.1225590 -3.1225590 -0.5649764 -0.5649764 -0.0047640 -0.0047640 0.0923593 0.0923593 0.1520998 0.1520998 0.2155378 0.2155378 0.2267866 0.2267866 0.2908937 0.2908937 0.3085293 0.3085293 0.4107185 0.4107185 0.8469710 0.8469710 0.9558055 0.9558055 0.9943040 0.9943040 1.0243676 1.0243676 1.4197051 1.4197051 1.5416193 1.5416193 1.5798359 1.5798359 1.6192709 1.6192709 1.7849388 1.7849388 1.9660008 1.9660008 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 12.1 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) : 0.0 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 530 2 allocate phsc 0.0 MB dimensions 530 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4962.567 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1860.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 735.195 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.260 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.00000 811 MATRIX SIZE 530 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5704704 -3.5704704 -3.5601288 -3.5601288 -3.5564348 -3.5564348 -3.1242202 -3.1242202 -3.1237674 -3.1237674 -3.1234429 -3.1234429 -3.1232805 -3.1232805 -3.1225319 -3.1225319 -0.5648230 -0.5648230 -0.0334016 -0.0334016 0.1469179 0.1469179 0.1518007 0.1518007 0.2029760 0.2029760 0.2434448 0.2434448 0.3078031 0.3078031 0.3125442 0.3125442 0.3939081 0.3939081 0.6952213 0.6952213 0.7714495 0.7714495 1.3314694 1.3314694 1.3326196 1.3326196 1.3729613 1.3729613 1.4392218 1.4392218 1.5602699 1.5602699 1.5616301 1.5616301 1.7277382 1.7277382 1.9144004 1.9144004 1.9400381 1.9400381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 12.1 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) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 530 2 allocate phsc 0.0 MB dimensions 530 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1654.189 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.070 2126.814 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 708.938 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.260 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.06250 812 MATRIX SIZE 530 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5704703 -3.5704703 -3.5601287 -3.5601287 -3.5564347 -3.5564347 -3.1242196 -3.1242196 -3.1237669 -3.1237669 -3.1234407 -3.1234407 -3.1232809 -3.1232809 -3.1225310 -3.1225310 -0.5648109 -0.5648109 -0.0325897 -0.0325897 0.1448648 0.1448648 0.1518200 0.1518200 0.2037281 0.2037281 0.2427336 0.2427336 0.3078014 0.3078014 0.3112972 0.3112972 0.3948419 0.3948419 0.6988988 0.6988988 0.7755034 0.7755034 1.3076847 1.3076847 1.3120336 1.3120336 1.3851781 1.3851781 1.4588480 1.4588480 1.5606966 1.5606966 1.5634636 1.5634636 1.7348751 1.7348751 1.9170809 1.9170809 1.9328339 1.9328339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 522 allocate HS 2.1 MB allocate Z 11.9 MB allocate spanel 0.5 MB dimensions 522 128 allocate hpanel 0.5 MB dimensions 522 128 allocate spanelus 0.5 MB dimensions 522 128 allocate slen 0.5 MB dimensions 522 128 allocate x2 0.5 MB dimensions 522 128 allocate legendre 6.6 MB dimensions 522 13 128 allocate al,bl (row) 0.2 MB dimensions 522 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 522 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 522 2 allocate phsc 0.0 MB dimensions 522 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4741.222 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1580.407 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 729.419 Mflops Seclr4(Backtransform (CPU)) : 0.020 190.739 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.12500 813 MATRIX SIZE 522 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5704714 -3.5704714 -3.5601271 -3.5601271 -3.5564334 -3.5564334 -3.1242200 -3.1242200 -3.1237174 -3.1237174 -3.1234417 -3.1234417 -3.1232772 -3.1232772 -3.1224934 -3.1224934 -0.5647760 -0.5647760 -0.0302053 -0.0302053 0.1391579 0.1391579 0.1518778 0.1518778 0.2056809 0.2056809 0.2407323 0.2407323 0.3077980 0.3077980 0.3079762 0.3079762 0.3972734 0.3972734 0.7097475 0.7097475 0.7874909 0.7874909 1.2581221 1.2581221 1.2749993 1.2749993 1.4018630 1.4018630 1.4924853 1.4924853 1.5619324 1.5619324 1.5677392 1.5677392 1.7553732 1.7553732 1.9166272 1.9166272 1.9256390 1.9256390 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 12.1 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) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 530 2 allocate phsc 0.0 MB dimensions 530 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4962.567 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1860.962 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 735.195 Mflops Seclr4(Backtransform (CPU)) : 0.010 393.260 Mflops TIME HAMILT (CPU) = 0.4, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.18750 814 MATRIX SIZE 530 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5704718 -3.5704718 -3.5601271 -3.5601271 -3.5564361 -3.5564361 -3.1242222 -3.1242222 -3.1237189 -3.1237189 -3.1234879 -3.1234879 -3.1232814 -3.1232814 -3.1225546 -3.1225546 -0.5647244 -0.5647244 -0.0264061 -0.0264061 0.1307969 0.1307969 0.1519637 0.1519637 0.2081425 0.2081425 0.2378023 0.2378023 0.3035323 0.3035323 0.3077778 0.3077778 0.4004334 0.4004334 0.7272392 0.7272392 0.8069122 0.8069122 1.2027345 1.2027345 1.2314754 1.2314754 1.4149957 1.4149957 1.5220866 1.5220866 1.5637934 1.5637934 1.5718638 1.5718638 1.7840918 1.7840918 1.9022789 1.9022789 1.9408495 1.9408495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 526 allocate HS 2.1 MB allocate Z 12.0 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) : 0.1 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 526 2 allocate phsc 0.0 MB dimensions 526 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4851.053 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1819.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 693.008 Mflops Seclr4(Backtransform (CPU)) : 0.010 387.346 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.25000 815 MATRIX SIZE 526 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5704716 -3.5704716 -3.5601269 -3.5601269 -3.5564344 -3.5564344 -3.1242218 -3.1242218 -3.1237182 -3.1237182 -3.1234779 -3.1234779 -3.1232831 -3.1232831 -3.1225147 -3.1225147 -0.5646628 -0.5646628 -0.0214947 -0.0214947 0.1209551 0.1209551 0.1520752 0.1520752 0.2106434 0.2106434 0.2344464 0.2344464 0.2989277 0.2989277 0.3077679 0.3077679 0.4036152 0.4036152 0.7505294 0.7505294 0.8330329 0.8330329 1.1469517 1.1469517 1.1844842 1.1844842 1.4249325 1.4249325 1.5448734 1.5448734 1.5660387 1.5660387 1.5738814 1.5738814 1.8055988 1.8055988 1.9059452 1.9059452 1.9621368 1.9621368 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 526 allocate HS 2.1 MB allocate Z 12.0 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) : 0.1 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 526 2 allocate phsc 0.0 MB dimensions 526 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.2 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1617.018 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.120 1212.763 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.360 539.006 Mflops Seclr4(Backtransform (CPU)) : 0.020 193.673 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.3, HORB = 0.0, DIAG = 0.5 K= 0.50000 0.50000 0.31250 816 MATRIX SIZE 526 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5704715 -3.5704715 -3.5601265 -3.5601265 -3.5564347 -3.5564347 -3.1242206 -3.1242206 -3.1237172 -3.1237172 -3.1234736 -3.1234736 -3.1232845 -3.1232845 -3.1225204 -3.1225204 -0.5646018 -0.5646018 -0.0159787 -0.0159787 0.1108511 0.1108511 0.1521887 0.1521887 0.2128056 0.2128056 0.2311842 0.2311842 0.2948482 0.2948482 0.3077594 0.3077594 0.4063285 0.4063285 0.7783491 0.7783491 0.8649374 0.8649374 1.0934034 1.0934034 1.1358632 1.1358632 1.4324992 1.4324992 1.5617455 1.5617455 1.5683395 1.5683395 1.5734450 1.5734450 1.8059627 1.8059627 1.9382789 1.9382789 1.9842665 1.9842665 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 534 allocate HS 2.2 MB allocate Z 12.2 MB allocate spanel 0.5 MB dimensions 534 128 allocate hpanel 0.5 MB dimensions 534 128 allocate spanelus 0.5 MB dimensions 534 128 allocate slen 0.5 MB dimensions 534 128 allocate x2 0.5 MB dimensions 534 128 allocate legendre 6.8 MB dimensions 534 13 128 allocate al,bl (row) 0.2 MB dimensions 534 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 534 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 534 2 allocate phsc 0.0 MB dimensions 534 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2537.888 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.080 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 725.111 Mflops Seclr4(Backtransform (CPU)) : 0.020 199.609 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.37500 817 MATRIX SIZE 534 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5704715 -3.5704715 -3.5601269 -3.5601269 -3.5564359 -3.5564359 -3.1242250 -3.1242250 -3.1237189 -3.1237189 -3.1234716 -3.1234716 -3.1233172 -3.1233172 -3.1225344 -3.1225344 -0.5645502 -0.5645502 -0.0106566 -0.0106566 0.1018391 0.1018391 0.1522903 0.1522903 0.2144543 0.2144543 0.2284861 0.2284861 0.2917154 0.2917154 0.3077255 0.3077255 0.4083366 0.4083366 0.8085121 0.8085121 0.9015587 0.9015587 1.0447387 1.0447387 1.0871177 1.0871177 1.4380649 1.4380649 1.5703293 1.5703293 1.5715391 1.5715391 1.5737813 1.5737813 1.7967601 1.7967601 1.9822458 1.9822458 1.9959596 1.9959596 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 546 allocate HS 2.3 MB allocate Z 12.5 MB allocate spanel 0.5 MB dimensions 546 128 allocate hpanel 0.5 MB dimensions 546 128 allocate spanelus 0.5 MB dimensions 546 128 allocate slen 0.5 MB dimensions 546 128 allocate x2 0.5 MB dimensions 546 128 allocate legendre 6.9 MB dimensions 546 13 128 allocate al,bl (row) 0.2 MB dimensions 546 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 546 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 546 2 allocate phsc 0.0 MB dimensions 546 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1808.570 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 1808.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 803.809 Mflops Seclr4(Backtransform (CPU)) : 0.010 402.457 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.43750 818 MATRIX SIZE 546 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -3.5704741 -3.5704741 -3.5601286 -3.5601286 -3.5564377 -3.5564377 -3.1242404 -3.1242404 -3.1237247 -3.1237247 -3.1235168 -3.1235168 -3.1233457 -3.1233457 -3.1225375 -3.1225375 -0.5645172 -0.5645172 -0.0066460 -0.0066460 0.0954418 0.0954418 0.1523569 0.1523569 0.2154847 0.2154847 0.2267033 0.2267033 0.2897512 0.2897512 0.3076952 0.3076952 0.4095469 0.4095469 0.8360110 0.8360110 0.9411740 0.9411740 1.0061076 1.0061076 1.0401707 1.0401707 1.4415708 1.4415708 1.5696053 1.5696053 1.5716765 1.5716765 1.5812235 1.5812235 1.7886385 1.7886385 1.9978782 1.9978782 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 542 allocate HS 2.2 MB allocate Z 12.4 MB allocate spanel 0.5 MB dimensions 542 128 allocate hpanel 0.5 MB dimensions 542 128 allocate spanelus 0.5 MB dimensions 542 128 allocate slen 0.5 MB dimensions 542 128 allocate x2 0.5 MB dimensions 542 128 allocate legendre 6.9 MB dimensions 542 13 128 allocate al,bl (row) 0.2 MB dimensions 542 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.3 MB dimensions 15 542 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.4 number of local orbitals, nlo (hamilt) 54 allocate YL 0.3 MB dimensions 15 542 2 allocate phsc 0.0 MB dimensions 542 Time for los (hamilt) : 0.1 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.030 1769.112 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.100 1592.201 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 786.272 Mflops Seclr4(Backtransform (CPU)) : 0.010 396.581 Mflops TIME HAMILT (CPU) = 0.5, HNS = 0.2, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 0.50000 819 MATRIX SIZE 542 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -3.5704728 -3.5704728 -3.5601286 -3.5601286 -3.5564360 -3.5564360 -3.1242407 -3.1242407 -3.1237237 -3.1237237 -3.1235101 -3.1235101 -3.1233133 -3.1233133 -3.1225191 -3.1225191 -0.5645044 -0.5645044 -0.0051250 -0.0051250 0.0931005 0.0931005 0.1523831 0.1523831 0.2158410 0.2158410 0.2261010 0.2261010 0.2890886 0.2890886 0.3076924 0.3076924 0.4099574 0.4099574 0.8487769 0.8487769 0.9708715 0.9708715 0.9896450 0.9896450 1.0080347 1.0080347 1.4427834 1.4427834 1.5688279 1.5688279 1.5721578 1.5721578 1.5837788 1.5837788 1.7855748 1.7855748 1.9978185 1.9978185 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 819 ===> TOTAL CPU TIME: 1.1 (INIT = 0.1 + K-POINTS = 1.1) > SUM OF WALL CLOCK TIMES: 0.2 (INIT = 0.1 + K-POINTS = 0.1) Maximum WALL clock time: 159.343930959702 Maximum CPU time: 1202.93000000000