AmN-PM 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 9.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.10594 0.10594 0.10594 0.10594 -0.10594 0.10594 0.10594 0.10594 -0.10594 0.00000 4.71959 4.71959 4.71959 0.00000 4.71959 4.71959 4.71959 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6720 E(BOTTOM)= -2.925 E(TOP)= -2.419 LOCAL ORBITAL :E1_0001: E( 1)= -0.5320 E(BOTTOM)= -1.192 E(TOP)= 0.128 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6350 E(BOTTOM)= 0.635 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.5850 E(BOTTOM)= 0.585 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.563871E+00 0.348777E+00 -0.881400E-02 -0.291485E+00 0.379623E-01 6 6 6 1 0.199317E+00 -0.283874E+00 -0.282863E+00 -0.406390E+00 0.133984E+00 4 4 4 2 -0.471875E+00 0.669642E-03 0.127651E+00 0.341647E+00 0.254742E-01 3 3 3 3 -0.260284E+00 0.233437E-02 0.495284E+00 0.615380E+00 0.515129E+00 1 1 1 4 0.774711E+00 0.104860E+01 -0.502039E-01 -0.276143E+00 0.340818E-02 0 0 0 5 0.875656E+00 0.160021E+01 -0.343610E-01 -0.246977E+00 0.122254E-02 0 0 0 6 0.956192E+00 0.216858E+01 -0.266059E-01 -0.229006E+00 0.625413E-03 0 0 0 7 0.102709E+01 0.276750E+01 -0.216659E-01 -0.215397E+00 0.366157E-03 0 0 0 8 0.109178E+01 0.339936E+01 -0.181892E-01 -0.204342E+00 0.232240E-03 0 0 0 9 0.115193E+01 0.406419E+01 -0.155983E-01 -0.195021E+00 0.155688E-03 0 0 0 10 0.120854E+01 0.476132E+01 -0.135920E-01 -0.186973E+00 0.108796E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.119486E+00 0.174655E+00 0.292397E+00 -0.174254E+00 0 5 0 1 -0.540095E-01 -0.558747E+00 0.944092E+00 0.120582E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.07997 5.11600 0.00000 LO COEFFICIENT: l,A,B,C 0 0.19600 0.00000 0.92497 LO COEFFICIENT: l,A,B,C 1 0.96831 0.68231 0.00000 LO COEFFICIENT: l,A,B,C 1 0.21523 0.00000 0.79428 LO COEFFICIENT: l,A,B,C 2 0.86127 3.18377 0.00000 LO COEFFICIENT: l,A,B,C 3 0.93566 0.49171 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 = 26 :E0_0002: E( 0)= -0.1260 E(BOTTOM)= -0.700 E(TOP)= 0.448 APW+lo :E0_0002: E( 0)= 0.5000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.233435E+00 0.273283E+00 0.375573E+00 0.445407E+00 0.206902E+00 1 1 1 1 0.412448E+00 -0.680735E-01 -0.293400E+00 -0.452531E+00 0.142603E+00 0 0 0 2 0.766737E+00 0.599384E+00 -0.748957E-01 -0.328016E+00 0.617232E-02 0 0 0 3 0.898322E+00 0.115736E+01 -0.485469E-01 -0.292538E+00 0.204812E-02 0 0 0 4 0.100354E+01 0.177049E+01 -0.358672E-01 -0.269152E+00 0.944408E-03 0 0 0 5 0.109604E+01 0.244465E+01 -0.281437E-01 -0.251266E+00 0.507009E-03 0 0 0 6 0.118023E+01 0.317759E+01 -0.229237E-01 -0.236759E+00 0.299114E-03 0 0 0 7 0.125828E+01 0.396606E+01 -0.191699E-01 -0.224599E+00 0.188612E-03 0 0 0 8 0.133147E+01 0.480694E+01 -0.163526E-01 -0.214181E+00 0.125081E-03 0 0 0 9 0.140066E+01 0.569742E+01 -0.141698E-01 -0.205109E+00 0.863249E-04 0 0 0 10 0.146647E+01 0.663504E+01 -0.124358E-01 -0.197109E+00 0.615471E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.221610E-01 0.500895E+00 0.950852E+00 0.140759E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96228 0.59810 0.00000 LO COEFFICIENT: l,A,B,C 0 0.08704 0.00000 0.91687 LO COEFFICIENT: l,A,B,C 1 0.88326 1.24165 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 2 = 26 CPTIME ATPAR = 0.3 R-MT= 2.4900000 2.2000000 FRACTIONAL VOLUME WITHIN MT= 0.3075693 0.2121353 ONE/UNIT CELL VOLUME= 0.475615894E-02 LATTICE CONSTANTS ARE: 9.43919 9.43919 9.43919 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.08411 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.00511 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.00511 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.00511 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.00511 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.00511 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.00511 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.00511 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.00511 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.04131 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.04131 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.04131 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= -0.04131 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= -0.04131 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.04131 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01341 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01341 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01341 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01341 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01341 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01341 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01341 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01341 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01341 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01341 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01341 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01341 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.00728 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.00728 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.00728 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.00728 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.00728 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.00728 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.00728 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.00728 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.00728 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.00728 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.00728 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.00728 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.00728 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.00728 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.00728 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.00728 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.00728 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.00728 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.00728 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.00728 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.00728 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.00728 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.00728 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.00728 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.00574 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.00574 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.00574 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.00574 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.00574 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.00574 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.00574 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.00574 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00641 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.00641 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00641 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.00641 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.00641 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.00641 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00766 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00766 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00766 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00766 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00766 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00766 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00766 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00766 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00766 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00766 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00766 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00766 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00766 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00766 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00766 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00766 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00766 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00766 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00766 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00766 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00766 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00766 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00766 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00766 K= 0 -2 -4 IND=24 Matrix size 284 allocate HS 0.6 MB allocate Z 3.3 MB allocate spanel 0.3 MB dimensions 284 128 allocate hpanel 0.3 MB dimensions 284 128 allocate spanelus 0.3 MB dimensions 284 128 allocate slen 0.3 MB dimensions 284 128 allocate x2 0.3 MB dimensions 284 128 allocate legendre 3.6 MB dimensions 284 13 128 allocate al,bl (row) 0.1 MB dimensions 284 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 284 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 54 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 763.543 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 1018.058 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 284 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.6373224 -0.5102997 -0.5102997 -0.5102997 -0.1826025 0.6705935 0.6705935 0.6705935 0.8235032 0.9143508 0.9143508 0.9143508 1.0065661 1.0232815 1.0232815 1.0232815 1.0294040 1.0294040 1.0294040 1.2256144 1.2256144 1.7110094 2.7769136 2.7769136 2.7769136 2.8096152 2.8096152 2.8096152 3.1454631 3.1454631 3.1518972 3.2289177 3.2289177 3.2289177 3.7896488 3.7896488 3.7896488 3.8787133 3.8787133 4.3124029 4.3869193 4.3869193 4.3869193 4.4052754 4.4052754 4.4052754 4.6443283 4.6443283 4.6443283 4.9484275 4.9484275 4.9661328 4.9661328 4.9661328 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 281 allocate HS 0.6 MB allocate Z 3.2 MB allocate spanel 0.3 MB dimensions 281 128 allocate hpanel 0.3 MB dimensions 281 128 allocate spanelus 0.3 MB dimensions 281 128 allocate slen 0.3 MB dimensions 281 128 allocate x2 0.3 MB dimensions 281 128 allocate legendre 3.6 MB dimensions 281 13 128 allocate al,bl (row) 0.1 MB dimensions 281 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 281 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2218.804 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1479.203 Mflops Seclr4(Backtransform (CPU)) : 0.010 104.623 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.10000 0.10000 -0.10000 2 MATRIX SIZE 281 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.6366464 -0.5318298 -0.5113844 -0.5113844 -0.1585623 0.6436994 0.6633180 0.6633180 0.8215703 0.9032059 0.9032059 0.9145451 0.9667024 0.9910046 0.9910046 1.0434347 1.0624199 1.0624199 1.0953632 1.2780593 1.2780593 1.7538338 2.5437012 2.6530510 2.6530510 2.8786586 2.8786586 2.9285401 3.0624251 3.0624251 3.1177789 3.2420369 3.2420369 3.3279608 3.7823377 3.8453711 3.8453711 3.9446701 3.9446701 4.2983990 4.3565095 4.3565095 4.3656185 4.3656185 4.4016291 4.4108260 4.5257433 4.5419353 4.5419353 4.7723479 4.8791146 4.8791146 4.9904568 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 269 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 269 128 allocate hpanel 0.3 MB dimensions 269 128 allocate spanelus 0.3 MB dimensions 269 128 allocate slen 0.3 MB dimensions 269 128 allocate x2 0.3 MB dimensions 269 128 allocate legendre 3.4 MB dimensions 269 13 128 allocate al,bl (row) 0.1 MB dimensions 269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 269 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1946.511 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1297.674 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.20000 0.20000 -0.20000 3 MATRIX SIZE 269 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.6348704 -0.5781787 -0.5141989 -0.5141989 -0.1055162 0.5836858 0.6442330 0.6442330 0.8213606 0.8850680 0.8850680 0.9150640 0.9326896 0.9486097 0.9486097 1.1064391 1.1302943 1.1302943 1.1802942 1.3892730 1.3892730 1.8713745 2.3024114 2.4554334 2.4554334 2.8429461 2.9183740 2.9183740 2.9737309 2.9737309 3.0679997 3.2141721 3.2141721 3.6240762 3.7636247 3.8834710 3.8834710 4.0338288 4.0420417 4.0420417 4.2577658 4.2987774 4.2987774 4.3584105 4.3584105 4.3946376 4.4667514 4.4667514 4.5860203 4.7601458 4.8095576 4.8095576 4.9763139 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 272 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 272 128 allocate hpanel 0.3 MB dimensions 272 128 allocate spanelus 0.3 MB dimensions 272 128 allocate slen 0.3 MB dimensions 272 128 allocate x2 0.3 MB dimensions 272 128 allocate legendre 3.5 MB dimensions 272 13 128 allocate al,bl (row) 0.1 MB dimensions 272 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 272 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2012.365 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1341.577 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.30000 0.30000 -0.30000 4 MATRIX SIZE 272 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.6326620 -0.6240959 -0.5176302 -0.5176302 -0.0507880 0.5199911 0.6209886 0.6209886 0.8305967 0.8709956 0.8709956 0.9156881 0.9160559 0.9199563 0.9199563 1.1575065 1.2152152 1.2152152 1.2883040 1.5183511 1.5183511 1.9820773 2.1653338 2.2420433 2.2420433 2.6443931 2.8160163 2.8160163 3.0169140 3.0169140 3.0986066 3.2116510 3.2116510 3.6694390 3.7416439 3.7633985 3.7633985 3.8755975 4.0044559 4.0044559 4.1757367 4.2431457 4.2431457 4.3859077 4.5202520 4.5202520 4.5666344 4.5666344 4.7028920 4.7482663 4.8051376 4.8051376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1254.740 Mflops Seclr4(Backtransform (CPU)) : 0.010 91.983 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.40000 -0.40000 5 MATRIX SIZE 266 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.6308646 -0.6558124 -0.5203671 -0.5203671 -0.0110459 0.4725072 0.6027449 0.6027449 0.8450070 0.8624606 0.8624606 0.9054259 0.9054259 0.9093266 0.9162678 1.1940148 1.2939620 1.2939620 1.3892422 1.6427480 1.6427480 1.8975870 2.0552730 2.0552730 2.2919624 2.4978842 2.7149098 2.7149098 3.0694762 3.0694762 3.0866796 3.2430983 3.2430983 3.4044732 3.6211688 3.6211688 3.7256428 3.8441242 3.9272474 3.9272474 4.2018951 4.2018951 4.3748312 4.3809174 4.6272859 4.6272859 4.6804592 4.6804592 4.6813637 4.8844856 4.9922638 4.9922638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.50000 -0.50000 6 MATRIX SIZE 267 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.6301755 -0.6670081 -0.5214041 -0.5214041 0.0035727 0.4548087 0.5959380 0.5959380 0.8518626 0.8595904 0.8595904 0.9011414 0.9011414 0.9077290 0.9164477 1.2094875 1.3285356 1.3285356 1.4326991 1.7131189 1.7131189 1.8484672 1.9606728 1.9606728 2.3354816 2.5039913 2.6740743 2.6740743 3.0119038 3.0921416 3.0921416 3.2683451 3.2683451 3.3417323 3.5544807 3.5544807 3.7194496 3.8012655 3.8940078 3.8940078 4.1870651 4.1870651 4.3787498 4.4835833 4.6386818 4.6386818 4.6746342 4.7324124 4.7324124 4.9676414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 287 allocate HS 0.6 MB allocate Z 3.3 MB allocate spanel 0.3 MB dimensions 287 128 allocate hpanel 0.3 MB dimensions 287 128 allocate spanelus 0.3 MB dimensions 287 128 allocate slen 0.3 MB dimensions 287 128 allocate x2 0.3 MB dimensions 287 128 allocate legendre 3.6 MB dimensions 287 13 128 allocate al,bl (row) 0.1 MB dimensions 287 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 287 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 787.997 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 1050.662 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.20000 0.00000 0.00000 7 MATRIX SIZE 287 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.6364259 -0.5321689 -0.5147839 -0.5147839 -0.1526647 0.6217514 0.6719911 0.6719911 0.8201229 0.9026793 0.9026793 0.9082090 0.9701710 0.9955751 0.9955751 1.0027667 1.0560142 1.1066001 1.1066001 1.2427380 1.3358801 1.7668070 2.5617072 2.5617072 2.6393093 2.8218706 2.9535194 2.9535194 2.9554273 3.0377211 3.1891138 3.2365095 3.2365095 3.3848928 3.8004071 3.8172873 3.8172873 3.9515113 3.9860095 4.2975198 4.3085944 4.3085944 4.3684080 4.3961387 4.3961387 4.4476490 4.4582038 4.5945031 4.5945031 4.7606469 4.8041185 4.8673987 4.8673987 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 276 allocate HS 0.6 MB allocate Z 3.2 MB allocate spanel 0.3 MB dimensions 276 128 allocate hpanel 0.3 MB dimensions 276 128 allocate spanelus 0.3 MB dimensions 276 128 allocate slen 0.3 MB dimensions 276 128 allocate x2 0.3 MB dimensions 276 128 allocate legendre 3.5 MB dimensions 276 13 128 allocate al,bl (row) 0.1 MB dimensions 276 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 276 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 700.819 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 934.426 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.30000 0.10000 -0.10000 8 MATRIX SIZE 276 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6350288 -0.5661501 -0.5194382 -0.5168309 -0.1151905 0.5804937 0.6594479 0.6663076 0.8175517 0.8877713 0.8898647 0.9072436 0.9396155 0.9515630 0.9735126 1.0336108 1.1234518 1.1672465 1.1687249 1.3067946 1.4378365 1.8576554 2.3372624 2.4137145 2.5974661 2.7614533 2.8133421 2.9395512 2.9583760 2.9952865 3.1066203 3.2082920 3.3936771 3.5366519 3.7503643 3.8109680 3.8761512 4.0217616 4.1249731 4.1387416 4.1791637 4.2626064 4.2976789 4.3303351 4.3758275 4.3940541 4.4656853 4.5664713 4.6506877 4.6862806 4.7811575 4.8141748 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 270 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 270 128 allocate hpanel 0.3 MB dimensions 270 128 allocate spanelus 0.3 MB dimensions 270 128 allocate slen 0.3 MB dimensions 270 128 allocate x2 0.3 MB dimensions 270 128 allocate legendre 3.4 MB dimensions 270 13 128 allocate al,bl (row) 0.1 MB dimensions 270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 270 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.030 874.800 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.20000 -0.20000 9 MATRIX SIZE 270 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6329790 -0.6091500 -0.5235508 -0.5201841 -0.0692377 0.5385440 0.6326772 0.6484307 0.8232688 0.8739272 0.8764770 0.9072968 0.9164189 0.9230165 0.9419178 1.0805477 1.2268470 1.2430451 1.2461266 1.4246282 1.5478419 1.9848957 2.1396192 2.2304144 2.4384434 2.6632475 2.7444904 2.8680909 2.8727784 2.9954653 3.1045330 3.1803493 3.4366401 3.6639142 3.7061963 3.7856163 3.8268459 3.8631377 4.0563603 4.0742838 4.1487273 4.2303707 4.2439836 4.3020263 4.4373312 4.4630124 4.5027810 4.6192877 4.6318190 4.8005998 4.8392613 4.9325254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 51 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.30000 -0.30000 10 MATRIX SIZE 267 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6310552 -0.6432843 -0.5255920 -0.5252973 -0.0318663 0.5017435 0.6136479 0.6258387 0.8381590 0.8648567 0.8665885 0.9026779 0.9053327 0.9111191 0.9224639 1.1372864 1.2685341 1.3184373 1.3751248 1.5616643 1.6443515 1.9036203 2.0644470 2.1639540 2.3099854 2.5327979 2.6692141 2.7589016 2.9190468 3.0354788 3.1223267 3.1769874 3.3396201 3.4433083 3.5885816 3.7075904 3.7488196 3.9143992 4.0129637 4.0487744 4.1160318 4.1798970 4.2767358 4.4154067 4.4608202 4.4734433 4.6380796 4.7207567 4.7842373 4.9211435 4.9437248 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 271 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 271 128 allocate hpanel 0.3 MB dimensions 271 128 allocate spanelus 0.3 MB dimensions 271 128 allocate slen 0.3 MB dimensions 271 128 allocate x2 0.3 MB dimensions 271 128 allocate legendre 3.4 MB dimensions 271 13 128 allocate al,bl (row) 0.1 MB dimensions 271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 271 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1990.251 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2653.668 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.40000 -0.40000 11 MATRIX SIZE 271 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6299998 -0.6602116 -0.5301460 -0.5248265 -0.0119405 0.4792137 0.6075325 0.6110681 0.8509388 0.8605092 0.8607819 0.8980397 0.9014151 0.9074724 0.9163317 1.1934654 1.2754349 1.3439005 1.4733063 1.6828341 1.7089178 1.8017402 1.9760876 2.0465253 2.3642761 2.5162898 2.6399310 2.6704937 2.9924201 3.0639618 3.0854809 3.1881435 3.2115790 3.2900255 3.5697577 3.6407451 3.7458098 3.8577631 3.9570874 4.0387146 4.0990562 4.1429618 4.3389963 4.4313029 4.5450822 4.5765115 4.6516843 4.8218056 4.8754101 4.9857299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1283.255 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.50000 -0.50000 12 MATRIX SIZE 268 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6302246 -0.6567661 -0.5327428 -0.5215339 -0.0138220 0.4796905 0.5998475 0.6232745 0.8496064 0.8601417 0.8620525 0.9013696 0.9015833 0.9082869 0.9151865 1.1991749 1.2808217 1.3017383 1.4503526 1.6667264 1.6941857 1.8269806 2.0244925 2.0555218 2.3527683 2.5043495 2.6470025 2.6853740 2.9838877 2.9980092 3.1202275 3.1892939 3.2723340 3.3516792 3.5505429 3.6467439 3.7368962 3.8648796 3.9740161 4.0793072 4.1005689 4.1290349 4.2863246 4.4406593 4.5111040 4.5621134 4.6384524 4.8462573 4.8787519 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 273 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 273 128 allocate hpanel 0.3 MB dimensions 273 128 allocate spanelus 0.3 MB dimensions 273 128 allocate slen 0.3 MB dimensions 273 128 allocate x2 0.3 MB dimensions 273 128 allocate legendre 3.5 MB dimensions 273 13 128 allocate al,bl (row) 0.1 MB dimensions 273 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 273 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 51 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2034.642 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2712.856 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.60000 -0.60000 13 MATRIX SIZE 273 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6316417 -0.6337908 -0.5318769 -0.5169212 -0.0381289 0.5052820 0.6051165 0.6442045 0.8351810 0.8664613 0.8686339 0.9071682 0.9120373 0.9155027 0.9172626 1.1586803 1.2204804 1.2719708 1.3392541 1.5425088 1.6114150 1.9398801 2.0951750 2.2521103 2.2664894 2.5690125 2.6915725 2.7954555 2.9133176 2.9199415 3.1086546 3.3257156 3.3362321 3.5670275 3.5914782 3.7320009 3.7357885 3.9199861 4.0214062 4.1104301 4.1302179 4.1433846 4.1993981 4.3109102 4.4609410 4.5192131 4.5682447 4.7441754 4.7637464 4.9198058 4.9735388 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1283.255 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.70000 -0.70000 14 MATRIX SIZE 268 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6336996 -0.5964644 -0.5273428 -0.5127261 -0.0800815 0.5501894 0.6216799 0.6644495 0.8226254 0.8764823 0.8801713 0.9103013 0.9272499 0.9332485 0.9360190 1.1202726 1.1372126 1.1989298 1.2323223 1.4159123 1.4960747 1.9486332 2.1481879 2.3697222 2.4853865 2.7285576 2.7462642 2.8723959 2.8933312 2.9245873 3.0769891 3.3239579 3.3762698 3.7121944 3.7216003 3.8092488 3.8214836 3.9230280 4.0642525 4.0957497 4.1264697 4.1982147 4.2003549 4.3531734 4.3804428 4.4844261 4.5388211 4.5599889 4.5731029 4.7524887 4.8723148 4.9504400 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 278 allocate HS 0.6 MB allocate Z 3.2 MB allocate spanel 0.3 MB dimensions 278 128 allocate hpanel 0.3 MB dimensions 278 128 allocate spanelus 0.3 MB dimensions 278 128 allocate slen 0.3 MB dimensions 278 128 allocate x2 0.3 MB dimensions 278 128 allocate legendre 3.5 MB dimensions 278 13 128 allocate al,bl (row) 0.1 MB dimensions 278 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 278 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 51 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2148.495 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2864.660 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.80000 -0.80000 15 MATRIX SIZE 278 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.6356083 -0.5563635 -0.5195669 -0.5105934 -0.1274044 0.6028411 0.6439079 0.6724145 0.8197242 0.8901417 0.8944138 0.9116667 0.9536304 0.9582585 0.9641121 1.0746691 1.0963906 1.1023256 1.1491772 1.3143606 1.3766455 1.8209352 2.3663877 2.5115626 2.7101512 2.7205445 2.8502353 2.9469517 2.9865733 2.9966660 3.0692884 3.3053620 3.3136212 3.4478207 3.8047701 3.8272182 3.8420553 4.0288729 4.0565491 4.2091390 4.2353071 4.2830628 4.3101574 4.3251605 4.4121390 4.4366234 4.4907447 4.5017718 4.5508299 4.6209240 4.7785141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 271 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 271 128 allocate hpanel 0.3 MB dimensions 271 128 allocate spanelus 0.3 MB dimensions 271 128 allocate slen 0.3 MB dimensions 271 128 allocate x2 0.3 MB dimensions 271 128 allocate legendre 3.4 MB dimensions 271 13 128 allocate al,bl (row) 0.1 MB dimensions 271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 271 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1326.834 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.00000 0.00000 16 MATRIX SIZE 271 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.6341155 -0.5725356 -0.5263158 -0.5263158 -0.1072725 0.5651364 0.6781918 0.6781918 0.8097259 0.8881244 0.8881244 0.8942854 0.9234892 0.9605021 0.9894572 0.9894572 1.1260377 1.2304960 1.2304960 1.2873885 1.5161718 1.9145066 2.3409224 2.3409224 2.3744735 2.7368890 2.8397387 2.8554245 2.9353156 2.9353156 3.2391062 3.2835868 3.2835868 3.6875542 3.7534712 3.8072698 3.8072698 3.9393732 3.9425277 4.2074726 4.2074726 4.2787734 4.2957066 4.3538774 4.3636200 4.3636200 4.5290113 4.6093435 4.6626681 4.6626681 4.8343380 4.8497168 4.8497168 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1882.110 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2509.479 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.10000 -0.10000 17 MATRIX SIZE 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6324728 -0.5988295 -0.5321914 -0.5319798 -0.0897635 0.5622105 0.6679330 0.6752335 0.8083611 0.8776764 0.8814846 0.8937629 0.9060606 0.9312721 0.9728806 1.0086729 1.2021737 1.2967767 1.3035514 1.3553473 1.5916427 2.0246875 2.1224545 2.2167460 2.3558631 2.7000634 2.7771934 2.7898451 2.8515468 2.8539888 3.1543867 3.2993539 3.5500197 3.6168984 3.6181968 3.7780708 3.8183800 3.8805206 3.9443739 4.0540235 4.1189338 4.2055936 4.2937008 4.3747527 4.4342588 4.5291794 4.5593429 4.5881950 4.7150745 4.7187850 4.8968203 4.9051754 4.9585360 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 270 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 270 128 allocate hpanel 0.3 MB dimensions 270 128 allocate spanelus 0.3 MB dimensions 270 128 allocate slen 0.3 MB dimensions 270 128 allocate x2 0.3 MB dimensions 270 128 allocate legendre 3.4 MB dimensions 270 13 128 allocate al,bl (row) 0.1 MB dimensions 270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 270 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 51 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1312.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.20000 -0.20000 18 MATRIX SIZE 270 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6307236 -0.6257934 -0.5402652 -0.5349326 -0.0697483 0.5614447 0.6474679 0.6593491 0.8215444 0.8686131 0.8740773 0.8948740 0.8954487 0.9134635 0.9454237 1.0456438 1.2929586 1.3663096 1.3683309 1.4759327 1.6549934 1.8945855 2.0842683 2.1764061 2.3769904 2.5798626 2.6477895 2.7304250 2.8303321 2.8584037 3.1526975 3.2828975 3.3733037 3.4875028 3.5416210 3.7257125 3.8502720 3.8651187 3.9251662 4.0532402 4.1107834 4.2208231 4.2629491 4.3943178 4.4223938 4.5485439 4.6549085 4.6800606 4.8214537 4.8902727 4.9734435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2537.888 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.30000 -0.30000 19 MATRIX SIZE 267 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6295385 -0.6422002 -0.5506352 -0.5335745 -0.0513784 0.5435806 0.6373289 0.6491483 0.8408072 0.8637288 0.8673026 0.8912165 0.8967048 0.9065534 0.9258432 1.1032774 1.2866747 1.3860072 1.4763104 1.6091465 1.7209103 1.7460207 2.0168124 2.1607349 2.4302131 2.5356773 2.5684047 2.6185565 2.9238911 2.9556773 3.1387611 3.1694850 3.1772100 3.3119642 3.4669606 3.6908064 3.7623172 3.8928200 4.0078470 4.0232365 4.1371976 4.2494732 4.3655267 4.4455785 4.4573543 4.5058585 4.6447380 4.7147717 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 271 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 271 128 allocate hpanel 0.3 MB dimensions 271 128 allocate spanelus 0.3 MB dimensions 271 128 allocate slen 0.3 MB dimensions 271 128 allocate x2 0.3 MB dimensions 271 128 allocate legendre 3.4 MB dimensions 271 13 128 allocate al,bl (row) 0.1 MB dimensions 271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 271 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1326.834 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.40000 -0.40000 20 MATRIX SIZE 271 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6293779 -0.6444364 -0.5580846 -0.5285835 -0.0388773 0.5210360 0.6174637 0.6657156 0.8535859 0.8588988 0.8631830 0.8939684 0.8984046 0.9062354 0.9158614 1.1800220 1.2336592 1.3402414 1.4719684 1.6901095 1.7334448 1.7663904 2.0576120 2.0758026 2.4207719 2.5450211 2.5652391 2.6009145 2.8794518 2.9815717 3.1170257 3.1270122 3.1993637 3.3349494 3.4671863 3.6974602 3.7182115 3.8700709 3.9881081 4.0070711 4.0782223 4.2765061 4.4042470 4.4190214 4.5310893 4.5452029 4.6688009 4.8088425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 274 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 274 128 allocate hpanel 0.3 MB dimensions 274 128 allocate spanelus 0.3 MB dimensions 274 128 allocate slen 0.3 MB dimensions 274 128 allocate x2 0.3 MB dimensions 274 128 allocate legendre 3.5 MB dimensions 274 13 128 allocate al,bl (row) 0.1 MB dimensions 274 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 274 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 2057.082 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2742.777 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.50000 -0.50000 21 MATRIX SIZE 274 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6303040 -0.6339615 -0.5574677 -0.5217445 -0.0379969 0.5114044 0.6063363 0.6790230 0.8439145 0.8618146 0.8666789 0.9023213 0.9023591 0.9121590 0.9128405 1.1809556 1.2461561 1.2614816 1.3724385 1.6660028 1.6781382 1.8295911 2.0804751 2.2490487 2.3973045 2.5183777 2.5240039 2.6813198 2.7767054 2.8965832 3.1370617 3.2885095 3.4194292 3.4307246 3.5333011 3.7301357 3.7570570 3.8754244 3.9087615 4.0049813 4.0104433 4.2025582 4.3413850 4.3812011 4.5021860 4.6232566 4.6583225 4.8105218 4.8736414 4.9786676 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.60000 -0.60000 22 MATRIX SIZE 267 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.6319565 -0.6161113 -0.5459332 -0.5156441 -0.0530023 0.5214107 0.6076398 0.6795920 0.8295674 0.8685660 0.8731035 0.9060693 0.9151762 0.9194335 0.9231615 1.1491695 1.1863615 1.2277328 1.3119011 1.5177738 1.6015323 1.9627681 2.0590139 2.3533831 2.4532496 2.5486709 2.6018258 2.7537879 2.8326682 2.8518728 3.1059359 3.3758807 3.5105810 3.6652811 3.6795514 3.8004178 3.8075419 3.8483288 3.8954993 3.9798612 4.0262457 4.0753944 4.2351406 4.4130065 4.4769883 4.5501756 4.6163992 4.6914195 4.7563069 4.8298979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1903.416 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2537.888 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.00000 0.00000 23 MATRIX SIZE 267 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.6313346 -0.6038983 -0.5401733 -0.5401733 -0.1066967 0.5991545 0.6898083 0.6898083 0.7931479 0.8799764 0.8831967 0.8831967 0.8939614 0.9242487 0.9905525 0.9905525 1.2112001 1.3443307 1.3728514 1.3728514 1.6221222 2.0560536 2.1214401 2.1790674 2.1790674 2.6558216 2.7494824 2.7647303 2.7647303 2.8997341 3.3072092 3.3558892 3.3558892 3.5538731 3.6946941 3.7243786 3.7243786 3.8526101 3.9357871 4.0150877 4.0150877 4.2298289 4.2884329 4.4329846 4.4524162 4.5643487 4.5643487 4.6269618 4.7562593 4.8081476 4.8081476 4.9780187 4.9780187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 51 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 2566.511 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.10000 -0.10000 24 MATRIX SIZE 268 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6299950 -0.6165137 -0.5496343 -0.5446141 -0.1111691 0.6357274 0.6840179 0.6880869 0.7956881 0.8716528 0.8807634 0.8863852 0.8866110 0.9111372 0.9765626 0.9999688 1.2833589 1.4073739 1.4184440 1.4338529 1.6499279 1.8697518 2.1102410 2.1528788 2.2888742 2.6072455 2.6242601 2.6770036 2.8303242 2.8651590 3.2175498 3.3771823 3.3891248 3.5078326 3.5217488 3.6651334 3.7250645 3.8424029 3.9362329 3.9530984 3.9996947 4.1579404 4.2476896 4.4161106 4.5377006 4.6024793 4.6802384 4.7510052 4.7815425 4.9458500 4.9828614 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.642 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.20000 -0.20000 25 MATRIX SIZE 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6289670 -0.6231009 -0.5673359 -0.5439945 -0.0995889 0.6234523 0.6721492 0.6962990 0.8175149 0.8664090 0.8752059 0.8858267 0.8900122 0.9037283 0.9495217 1.0272621 1.3380037 1.4336893 1.4436056 1.5218899 1.6857540 1.7590947 2.0746862 2.1502424 2.4558491 2.4988606 2.5055926 2.7064613 2.7407869 2.9924218 3.1754434 3.2347981 3.2862770 3.3514815 3.4478723 3.5003755 3.8317742 3.8697872 3.9221136 3.9373301 4.1188641 4.1827644 4.2642299 4.3765611 4.5412331 4.7352679 4.7727134 4.8773857 4.9130754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2425.526 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.30000 -0.30000 26 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6286471 -0.6213919 -0.5853645 -0.5385116 -0.0770437 0.5815161 0.6476095 0.7123041 0.8410706 0.8645580 0.8684344 0.8884996 0.8930507 0.9024605 0.9278092 1.0854291 1.2819887 1.4003647 1.4596387 1.6276667 1.6500400 1.8692006 2.0576976 2.1228094 2.4167606 2.4673057 2.4944175 2.7116754 2.8856163 2.8871891 3.1086978 3.1534828 3.2341043 3.3137809 3.4619554 3.4841549 3.7816624 3.7981260 3.8793182 3.8962285 4.2726462 4.3391996 4.3400405 4.4261293 4.6338285 4.6839902 4.8101291 4.8675096 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 2481.283 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.40000 -0.40000 27 MATRIX SIZE 265 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.6291590 -0.6257224 -0.5816468 -0.5300514 -0.0530932 0.5402304 0.6227449 0.7058470 0.8548029 0.8569233 0.8651201 0.8937727 0.8973105 0.9067464 0.9155705 1.1718495 1.2227927 1.3279275 1.4034522 1.6881136 1.7279354 1.8455766 2.0270827 2.2115987 2.4041035 2.4588976 2.5385273 2.6709928 2.7118286 2.9679009 3.0801590 3.1667477 3.3720431 3.4077454 3.4436657 3.6372955 3.6579870 3.7828728 3.8874414 3.9023774 4.2531747 4.2637611 4.4403740 4.4506037 4.6509923 4.7255564 4.8025286 4.8154042 4.8460032 4.9037850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1268.944 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.00000 0.00000 28 MATRIX SIZE 267 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.6291462 -0.6197671 -0.5510796 -0.5510796 -0.1388916 0.7014642 0.7014642 0.7016413 0.7769232 0.8700162 0.8802679 0.8849929 0.8849929 0.9040588 0.9941304 0.9941304 1.2946870 1.3938718 1.4867455 1.4867455 1.6205452 1.7823840 2.1237595 2.1237595 2.3538772 2.5266145 2.5445451 2.5445451 2.9324024 2.9824959 3.2190933 3.3691824 3.4326826 3.4326826 3.6506627 3.6722247 3.6722247 3.7503176 3.8423594 3.8423594 3.8454212 4.1866389 4.2487993 4.3378355 4.3889107 4.6943303 4.6943303 4.8019837 4.9568395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 592.653 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 2370.611 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.10000 -0.10000 29 MATRIX SIZE 261 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6285027 -0.6208070 -0.5625492 -0.5521320 -0.1399710 0.6844454 0.6975142 0.7404761 0.7863795 0.8669040 0.8787464 0.8859103 0.8871022 0.8995821 0.9802568 0.9992006 1.3517826 1.4443529 1.4536556 1.5021928 1.6465568 1.7135027 2.1312576 2.1316631 2.4157598 2.4508852 2.4768103 2.5755325 2.8989179 3.0657905 3.1419600 3.2796127 3.4345990 3.4550758 3.4642848 3.5844523 3.7108672 3.7843460 3.7850248 3.8386431 3.9564671 4.1322851 4.2290079 4.3051289 4.4238072 4.7916765 4.8090611 4.9192689 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 2370.611 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.20000 -0.20000 30 MATRIX SIZE 261 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.6283122 -0.6121150 -0.5866048 -0.5474218 -0.1153661 0.6406763 0.6778709 0.7429269 0.8154807 0.8653833 0.8760447 0.8866566 0.8894224 0.8989565 0.9514324 1.0222062 1.3585562 1.4247669 1.4643707 1.5347968 1.6135298 1.8257603 2.0894678 2.1542779 2.3495842 2.4352409 2.5250039 2.7069401 2.8309234 2.9812156 3.1731299 3.2392177 3.2623547 3.2805919 3.4736486 3.5511056 3.6173552 3.7939947 3.8867664 3.9002084 4.1683986 4.1840667 4.2694895 4.2845735 4.6305870 4.8484848 4.9924302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 255 allocate HS 0.5 MB allocate Z 2.9 MB allocate spanel 0.2 MB dimensions 255 128 allocate hpanel 0.2 MB dimensions 255 128 allocate spanelus 0.2 MB dimensions 255 128 allocate slen 0.2 MB dimensions 255 128 allocate x2 0.2 MB dimensions 255 128 allocate legendre 3.2 MB dimensions 255 13 128 allocate al,bl (row) 0.1 MB dimensions 255 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 255 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 2210.850 Mflops Seclr4(Backtransform (CPU)) : 0.010 76.404 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.00000 0.00000 31 MATRIX SIZE 255 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -2.6283246 -0.6239760 -0.5551760 -0.5551760 -0.1561562 0.7062878 0.7062878 0.7602307 0.7702063 0.8665480 0.8800691 0.8868292 0.8868292 0.8980506 0.9962646 0.9962646 1.3353050 1.4141015 1.5260091 1.5260091 1.6220188 1.6408395 2.1523659 2.1523659 2.4144522 2.4144522 2.4794173 2.4984659 2.9198566 3.0671033 3.2916648 3.2920489 3.4763348 3.4763348 3.5732187 3.6351875 3.6638962 3.6638962 3.7573094 3.7573094 3.8171339 4.1733849 4.2420640 4.2748821 4.2897344 4.7164129 4.7164129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 263 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 263 128 allocate hpanel 0.3 MB dimensions 263 128 allocate spanelus 0.3 MB dimensions 263 128 allocate slen 0.3 MB dimensions 263 128 allocate x2 0.3 MB dimensions 263 128 allocate legendre 3.3 MB dimensions 263 13 128 allocate al,bl (row) 0.1 MB dimensions 263 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 263 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1819.145 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2425.526 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.20000 0.00000 32 MATRIX SIZE 263 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6335068 -0.5909007 -0.5318392 -0.5181325 -0.0870999 0.5530516 0.6405963 0.6768310 0.8168678 0.8779995 0.8825453 0.9027473 0.9199468 0.9377709 0.9534832 1.0506981 1.1738807 1.2105017 1.2547912 1.3695245 1.5335364 1.9601634 2.1469590 2.3476681 2.4909071 2.7076722 2.7154149 2.8780043 2.9170209 2.9188084 2.9917266 3.4329529 3.4452061 3.6472793 3.7153441 3.7396765 3.8088156 3.9924076 4.0335654 4.0823955 4.1317399 4.1495950 4.2172461 4.3762089 4.4113380 4.4709933 4.5327089 4.5826548 4.6651976 4.7656249 4.8390935 4.9424067 4.9577995 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 269 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 269 128 allocate hpanel 0.3 MB dimensions 269 128 allocate spanelus 0.3 MB dimensions 269 128 allocate slen 0.3 MB dimensions 269 128 allocate x2 0.3 MB dimensions 269 128 allocate legendre 3.4 MB dimensions 269 13 128 allocate al,bl (row) 0.1 MB dimensions 269 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 269 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 51 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1297.674 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.30000 -0.10000 33 MATRIX SIZE 269 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.6316162 -0.6201293 -0.5418166 -0.5219305 -0.0583774 0.5327893 0.6209008 0.6714322 0.8261787 0.8688804 0.8736468 0.9018727 0.9041428 0.9191737 0.9342831 1.0859215 1.2536884 1.2691864 1.3292596 1.4900349 1.6243726 1.9519563 2.0831316 2.2446150 2.3966449 2.5839396 2.6420018 2.7990866 2.8263792 2.9080534 3.0027850 3.3965365 3.4930879 3.5309888 3.6646286 3.7532140 3.8037010 3.8707647 3.9126554 4.0078896 4.0925620 4.1449452 4.2614417 4.3627442 4.4809087 4.6060357 4.6242555 4.6373291 4.7643734 4.8298240 4.9357476 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 641.628 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 2566.511 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.40000 -0.20000 34 MATRIX SIZE 268 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.6300789 -0.6423471 -0.5464699 -0.5272542 -0.0389041 0.5174313 0.6167426 0.6548111 0.8425781 0.8621475 0.8670281 0.8950890 0.9018282 0.9090960 0.9201999 1.1367419 1.2651551 1.3384984 1.4220817 1.6256005 1.6975580 1.8096292 2.0403348 2.1734885 2.3966670 2.5221415 2.5718703 2.6756618 2.8822264 2.9831909 3.0406555 3.2636877 3.2886365 3.3676259 3.4850801 3.7326997 3.8476777 3.8881758 3.9037019 4.0357035 4.0899431 4.2170161 4.3311088 4.3626827 4.4871376 4.5647873 4.6629817 4.7666094 4.8844248 4.9757147 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 271 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 271 128 allocate hpanel 0.3 MB dimensions 271 128 allocate spanelus 0.3 MB dimensions 271 128 allocate slen 0.3 MB dimensions 271 128 allocate x2 0.3 MB dimensions 271 128 allocate legendre 3.4 MB dimensions 271 13 128 allocate al,bl (row) 0.1 MB dimensions 271 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 271 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1326.834 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.50000 -0.30000 35 MATRIX SIZE 271 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6294900 -0.6504925 -0.5474778 -0.5299153 -0.0322149 0.5110396 0.6224224 0.6418736 0.8533857 0.8571830 0.8644449 0.8923999 0.9013147 0.9062675 0.9156375 1.1934632 1.2180772 1.3667914 1.4983228 1.6766185 1.7371136 1.7457890 2.0210915 2.0720500 2.4089077 2.5433700 2.5987454 2.6091284 2.9566886 3.0236173 3.0970809 3.1163315 3.1481274 3.2918138 3.4363662 3.7325439 3.8588770 3.8772897 3.9436589 4.0197234 4.0238340 4.2985535 4.3408881 4.4103964 4.5043274 4.5620268 4.6727032 4.8054340 4.8958965 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 262 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 262 128 allocate hpanel 0.3 MB dimensions 262 128 allocate spanelus 0.3 MB dimensions 262 128 allocate slen 0.3 MB dimensions 262 128 allocate x2 0.3 MB dimensions 262 128 allocate legendre 3.3 MB dimensions 262 13 128 allocate al,bl (row) 0.1 MB dimensions 262 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 262 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 53 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 2397.964 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.20000 0.00000 36 MATRIX SIZE 262 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6309877 -0.6133075 -0.5465364 -0.5346175 -0.0871161 0.5811803 0.6548513 0.6870591 0.8095240 0.8717235 0.8791131 0.8907387 0.8950258 0.9191086 0.9567475 1.0264619 1.2498045 1.3571356 1.3631576 1.4305182 1.6441139 1.9450238 2.1007747 2.2399369 2.2497565 2.6673954 2.7348375 2.7369717 2.7581554 2.8396943 3.0421556 3.4621616 3.4842964 3.5492846 3.6125453 3.7297953 3.7390959 3.7887497 3.8841435 3.9976561 4.0937855 4.1490042 4.3323192 4.4687096 4.5136177 4.5714736 4.6424366 4.7039480 4.7150806 4.8442874 4.8977817 4.9694864 4.9943773 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 51 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1240.642 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.30000 -0.10000 37 MATRIX SIZE 265 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.6296173 -0.6253237 -0.5584874 -0.5403731 -0.0786275 0.5821442 0.6544685 0.6843149 0.8249643 0.8654244 0.8752908 0.8863353 0.8951372 0.9084657 0.9381885 1.0572565 1.2934111 1.3877418 1.4114813 1.5534151 1.7053978 1.7922562 2.0623517 2.1873099 2.4043302 2.5351603 2.6065095 2.6581308 2.7900380 2.9436741 3.0122690 3.2838400 3.3601513 3.4417892 3.4938385 3.6196171 3.7376715 3.8421484 3.9410557 4.0676827 4.0876517 4.1751776 4.3329097 4.4129289 4.5240584 4.6769875 4.7172494 4.8110063 4.8759334 4.9389402 4.9973499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 270 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 270 128 allocate hpanel 0.3 MB dimensions 270 128 allocate spanelus 0.3 MB dimensions 270 128 allocate slen 0.3 MB dimensions 270 128 allocate x2 0.3 MB dimensions 270 128 allocate legendre 3.4 MB dimensions 270 13 128 allocate al,bl (row) 0.1 MB dimensions 270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 270 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1968.300 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2624.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.40000 -0.20000 38 MATRIX SIZE 270 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.6288888 -0.6303371 -0.5692515 -0.5415263 -0.0669471 0.5612854 0.6602715 0.6825895 0.8439408 0.8600654 0.8713514 0.8855640 0.8984153 0.9037497 0.9230928 1.1108082 1.2390792 1.4249722 1.4648886 1.6168548 1.6980261 1.8046247 2.0593653 2.1179689 2.4544570 2.4815110 2.5144915 2.6630054 2.8941780 2.9993939 3.0395212 3.1311408 3.2255561 3.2892644 3.3979998 3.5602086 3.7133992 3.8827472 4.0376230 4.0692044 4.1183831 4.2760903 4.2875043 4.4786418 4.5301286 4.6896053 4.7413099 4.8274954 4.9885104 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 2537.888 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.50000 -0.30000 39 MATRIX SIZE 267 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.6290842 -0.6293528 -0.5731471 -0.5359631 -0.0569631 0.5441994 0.6391572 0.6940968 0.8510177 0.8562026 0.8695350 0.8878066 0.9018455 0.9055920 0.9163964 1.1701086 1.1902076 1.3870297 1.4240722 1.6570096 1.7282527 1.8212107 2.0346306 2.1600325 2.4467205 2.4626540 2.5421022 2.6446729 2.8096935 2.9755249 3.0966076 3.1206220 3.2812336 3.3511650 3.4275295 3.5653589 3.7133845 3.8793419 3.9380003 4.0306137 4.1362260 4.3101840 4.3571599 4.4450802 4.5600701 4.7166953 4.7485316 4.8335971 4.9791751 4.9938146 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1924.883 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2566.511 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.60000 -0.40000 40 MATRIX SIZE 268 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6301280 -0.6262537 -0.5626695 -0.5278057 -0.0534061 0.5356634 0.6211586 0.6907686 0.8369221 0.8632025 0.8709036 0.8935625 0.9016168 0.9125905 0.9219535 1.1208557 1.2526201 1.3240564 1.3569686 1.6184733 1.7039353 1.8241338 2.0794596 2.2625237 2.3885642 2.5346097 2.5476190 2.6887042 2.7466292 2.8991597 3.0386103 3.3182294 3.3843911 3.5297253 3.6138846 3.6655841 3.6819494 3.8302823 3.8863430 4.0421938 4.0800274 4.0985146 4.4006720 4.4396764 4.5393136 4.7297463 4.7487491 4.7693298 4.8094020 4.8293462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 266 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 266 128 allocate hpanel 0.3 MB dimensions 266 128 allocate spanelus 0.3 MB dimensions 266 128 allocate slen 0.3 MB dimensions 266 128 allocate x2 0.3 MB dimensions 266 128 allocate legendre 3.4 MB dimensions 266 13 128 allocate al,bl (row) 0.1 MB dimensions 266 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 266 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 50 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 2509.479 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.20000 0.00000 41 MATRIX SIZE 266 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6290155 -0.6193139 -0.5580685 -0.5528687 -0.1179254 0.6491359 0.6978194 0.7005487 0.8008043 0.8674944 0.8798853 0.8824707 0.8891474 0.9039562 0.9609664 1.0174113 1.3225581 1.4041732 1.4809860 1.4811506 1.6747385 1.7662499 2.0879855 2.1415218 2.4124274 2.4998222 2.5216574 2.6592852 2.8248233 2.9992559 3.1162172 3.2304554 3.3562755 3.4787607 3.5593858 3.6681722 3.6717099 3.7635159 3.7794535 3.9742485 4.0746972 4.1032815 4.2896432 4.4566026 4.4696623 4.6598119 4.7730666 4.9140443 4.9317630 4.9942978 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 268 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 268 128 allocate hpanel 0.3 MB dimensions 268 128 allocate spanelus 0.3 MB dimensions 268 128 allocate slen 0.3 MB dimensions 268 128 allocate x2 0.3 MB dimensions 268 128 allocate legendre 3.4 MB dimensions 268 13 128 allocate al,bl (row) 0.1 MB dimensions 268 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 268 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1283.255 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.30000 -0.10000 42 MATRIX SIZE 268 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.6284254 -0.6139722 -0.5783013 -0.5541661 -0.1053964 0.6160728 0.6922280 0.7257848 0.8224526 0.8636574 0.8771419 0.8835923 0.8930048 0.8998939 0.9410609 1.0449541 1.3026787 1.4086132 1.4934787 1.5570030 1.6425344 1.8214679 2.0662464 2.1475358 2.4078367 2.4332403 2.5084169 2.7596526 2.7957786 3.0348612 3.0807012 3.1664660 3.2309853 3.3537113 3.4159713 3.5586919 3.6255086 3.8306378 3.8863084 3.9834702 4.0901725 4.2291193 4.3486542 4.4213544 4.6010643 4.7228777 4.9055022 4.9594321 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 261 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 261 128 allocate hpanel 0.3 MB dimensions 261 128 allocate spanelus 0.3 MB dimensions 261 128 allocate slen 0.3 MB dimensions 261 128 allocate x2 0.3 MB dimensions 261 128 allocate legendre 3.3 MB dimensions 261 13 128 allocate al,bl (row) 0.1 MB dimensions 261 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 261 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 1777.958 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 2370.611 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.40000 -0.20000 43 MATRIX SIZE 261 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6284515 -0.6072972 -0.5963007 -0.5467439 -0.0816908 0.5779841 0.6703830 0.7227749 0.8439596 0.8592471 0.8734398 0.8846376 0.8979088 0.9010519 0.9242756 1.1019776 1.2276298 1.4358955 1.4509405 1.5858811 1.6875499 1.9394086 1.9812955 2.1616473 2.3794256 2.4592678 2.4791330 2.7847143 2.8432963 2.9488994 3.0518337 3.1520681 3.2454875 3.2864683 3.3749343 3.5572294 3.5865165 3.7914386 3.9365641 4.0492972 4.1369401 4.3936670 4.3940157 4.4900502 4.5756285 4.6759386 4.9545491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 2481.283 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.20000 0.00000 44 MATRIX SIZE 265 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.6282775 -0.6179730 -0.5623922 -0.5620936 -0.1342941 0.6626760 0.7022825 0.7513598 0.7969348 0.8654823 0.8790829 0.8854418 0.8892711 0.8979192 0.9627498 1.0159077 1.3693626 1.3892820 1.4909178 1.5269714 1.6245990 1.7458636 2.1078212 2.1653135 2.3728832 2.3986466 2.5253980 2.6259190 2.9542548 2.9732262 3.1358277 3.2283032 3.3186926 3.4441054 3.4704903 3.6357236 3.6882794 3.7428852 3.7441189 3.8266043 4.0723554 4.1099274 4.2773876 4.3835451 4.4324953 4.7765471 4.9058866 4.9664711 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 270 allocate HS 0.6 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 270 128 allocate hpanel 0.3 MB dimensions 270 128 allocate spanelus 0.3 MB dimensions 270 128 allocate slen 0.3 MB dimensions 270 128 allocate x2 0.3 MB dimensions 270 128 allocate legendre 3.4 MB dimensions 270 13 128 allocate al,bl (row) 0.1 MB dimensions 270 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 270 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 49 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 1312.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.40000 0.00000 45 MATRIX SIZE 270 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6287205 -0.6170271 -0.5757005 -0.5519274 -0.0819324 0.5770614 0.6835105 0.7037519 0.8374612 0.8598598 0.8772914 0.8813680 0.8989662 0.9029450 0.9259229 1.0962209 1.2329727 1.3977398 1.4661916 1.6035208 1.6937539 1.8444449 2.0242099 2.1595862 2.4568616 2.4726546 2.4840514 2.7326554 2.8243337 2.9257024 3.0682708 3.1963873 3.2232580 3.3785397 3.3999969 3.5106057 3.6302595 3.8090422 4.0156971 4.0693773 4.1902876 4.2164230 4.3665543 4.4253397 4.6297520 4.6719147 4.8763337 4.9260373 4.9676666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 265 allocate HS 0.5 MB allocate Z 3.0 MB allocate spanel 0.3 MB dimensions 265 128 allocate hpanel 0.3 MB dimensions 265 128 allocate spanelus 0.3 MB dimensions 265 128 allocate slen 0.3 MB dimensions 265 128 allocate x2 0.3 MB dimensions 265 128 allocate legendre 3.4 MB dimensions 265 13 128 allocate al,bl (row) 0.1 MB dimensions 265 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 265 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 47 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 620.321 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 2481.283 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.50000 -0.10000 46 MATRIX SIZE 265 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.6283772 -0.6088922 -0.5853023 -0.5586636 -0.0823539 0.5722063 0.7012114 0.7081619 0.8509271 0.8513355 0.8775078 0.8813544 0.9000283 0.9022568 0.9197938 1.1530971 1.1540207 1.4289442 1.4928262 1.5649013 1.7101111 1.9058333 2.0018475 2.1447783 2.4124803 2.4484878 2.4613810 2.8037582 2.9027049 2.9523530 3.0599576 3.1006648 3.1971966 3.2814405 3.3589860 3.4825213 3.5579591 3.8896770 3.9072717 4.1391388 4.1860592 4.3756990 4.3886598 4.4930494 4.5308470 4.6626358 4.9494584 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 267 allocate HS 0.5 MB allocate Z 3.1 MB allocate spanel 0.3 MB dimensions 267 128 allocate hpanel 0.3 MB dimensions 267 128 allocate spanelus 0.3 MB dimensions 267 128 allocate slen 0.3 MB dimensions 267 128 allocate x2 0.3 MB dimensions 267 128 allocate legendre 3.4 MB dimensions 267 13 128 allocate al,bl (row) 0.1 MB dimensions 267 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 267 1 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 25 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 48 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 2537.888 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.40000 0.00000 47 MATRIX SIZE 267 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.6281999 -0.6017465 -0.5805657 -0.5724004 -0.0969170 0.5914976 0.7093750 0.7300046 0.8369593 0.8585333 0.8792424 0.8821880 0.8978205 0.8986223 0.9274085 1.0884301 1.2213735 1.4048996 1.5285433 1.5479966 1.6815901 1.8886512 2.0109067 2.1684514 2.3761938 2.4060632 2.4981113 2.8585139 2.9021634 2.9305094 3.0865247 3.1118585 3.1602638 3.2470267 3.4454144 3.4540157 3.6631637 3.7510334 3.7919878 4.1183457 4.2341109 4.3073305 4.4166916 4.5253887 4.6014303 4.6641698 4.8827790 4.9977900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 47 ===> TOTAL CPU TIME: 0.4 (INIT = 0.3 + K-POINTS = 0.0) > SUM OF WALL CLOCK TIMES: 0.4 (INIT = 0.4 + K-POINTS = 0.0) Maximum WALL clock time: 2.44055199623108 Maximum CPU time: 2.28000000000000