CmN-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 -0.10497 0.10497 0.10497 0.10497 -0.10497 0.10497 0.10497 0.10497 -0.10497 0.00000 4.76306 4.76306 4.76306 0.00000 4.76306 4.76306 4.76306 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.9220 E(BOTTOM)= -2.962 E(TOP)= -2.882 LOCAL ORBITAL :E1_0001: E( 1)= -0.7710 E(BOTTOM)= -0.990 E(TOP)= -0.552 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.6875 E(BOTTOM)= 0.605 E(TOP)= 0.770 APW+lo :E2_0001: E( 2)= 0.5300 E(BOTTOM)= 0.530 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.409708E+00 0.433462E-01 -0.909999E-01 -0.280823E+00 0.257871E-01 6 6 6 1 0.108023E+00 -0.116663E+00 -0.476393E+00 -0.514136E+00 0.689169E+00 4 4 4 2 -0.335125E+00 0.633730E-03 0.173242E+00 0.331240E+00 0.907117E-01 3 3 3 3 -0.741589E-01 0.638909E-01 0.908881E+00 0.715705E+00 0.298598E+01 1 1 1 4 0.602412E+00 0.713430E+00 -0.498365E-01 -0.243462E+00 0.544776E-02 0 0 0 5 0.671637E+00 0.104606E+01 -0.359182E-01 -0.221370E+00 0.225982E-02 0 0 0 6 0.729576E+00 0.139571E+01 -0.283081E-01 -0.206442E+00 0.121145E-02 0 0 0 7 0.781500E+00 0.176686E+01 -0.232685E-01 -0.194772E+00 0.726877E-03 0 0 0 8 0.829332E+00 0.215995E+01 -0.196467E-01 -0.185131E+00 0.468014E-03 0 0 0 9 0.874075E+00 0.257453E+01 -0.169123E-01 -0.176914E+00 0.316901E-03 0 0 0 10 0.916344E+00 0.300993E+01 -0.147762E-01 -0.169768E+00 0.223014E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.395341E-01 0.565798E-01 0.695413E-01 -0.669773E-01 0 5 0 1 -0.328469E+00 -0.341975E+00 0.632385E+00 0.640616E+00 0 5 0 LO COEFFICIENT: l,A,B,C 0 0.81038 3.64858 0.00000 LO COEFFICIENT: l,A,B,C 0 0.09541 0.00000 0.98882 LO COEFFICIENT: l,A,B,C 1 0.98274 0.22284 0.00000 LO COEFFICIENT: l,A,B,C 1 0.81002 0.00000 0.26639 LO COEFFICIENT: l,A,B,C 2 0.86405 1.67144 0.00000 LO COEFFICIENT: l,A,B,C 3 0.99021 0.08079 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)= -1.1500 E(BOTTOM)= -1.320 E(TOP)= -200.000 APW+lo :E0_0002: E( 0)= 0.6000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.621230E+00 0.832286E-01 0.205232E+00 0.492162E+00 0.304697E-01 1 1 1 1 0.515469E+00 -0.287456E+00 -0.260641E+00 -0.480970E+00 0.548092E-01 0 0 0 2 0.103587E+01 0.887543E+00 -0.720173E-01 -0.373360E+00 0.296181E-02 0 0 0 3 0.123431E+01 0.189128E+01 -0.453027E-01 -0.330957E+00 0.927589E-03 0 0 0 4 0.138806E+01 0.298059E+01 -0.329806E-01 -0.303382E+00 0.414147E-03 0 0 0 5 0.152113E+01 0.417112E+01 -0.256647E-01 -0.282584E+00 0.218132E-03 0 0 0 6 0.164119E+01 0.546112E+01 -0.207970E-01 -0.265877E+00 0.127138E-03 0 0 0 7 0.175188E+01 0.684602E+01 -0.173320E-01 -0.251965E+00 0.795199E-04 0 0 0 8 0.185531E+01 0.832096E+01 -0.147495E-01 -0.240102E+00 0.524363E-04 0 0 0 9 0.195285E+01 0.988144E+01 -0.127583E-01 -0.229807E+00 0.360410E-04 0 0 0 10 0.204545E+01 0.115234E+02 -0.111823E-01 -0.220750E+00 0.256184E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.172785E+00 0.867283E+00 0.928211E+00 0.648256E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.88417 2.67635 0.00000 LO COEFFICIENT: l,A,B,C 0 0.37133 0.00000 -1.33509 LO COEFFICIENT: l,A,B,C 1 0.90745 1.79466 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= 3.0000000 1.7600000 FRACTIONAL VOLUME WITHIN MT= 0.5233174 0.1056670 ONE/UNIT CELL VOLUME= 0.462714176E-02 LATTICE CONSTANTS ARE: 9.52611 9.52611 9.52611 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.03298 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= 0.00024 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= 0.00024 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= 0.00024 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= 0.00024 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= 0.00024 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= 0.00024 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= 0.00024 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= 0.00024 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= -0.02198 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.02198 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= -0.02198 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= -0.02198 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= -0.02198 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.02198 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.00939 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.00939 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.00939 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.00939 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.00939 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.00939 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.00939 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.00939 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.00939 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.00939 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.00939 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.00939 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.00220 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.00220 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.00220 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.00220 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.00220 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.00220 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.00220 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.00220 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.00220 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.00220 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.00220 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.00220 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.00220 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.00220 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.00220 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.00220 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.00220 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.00220 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.00220 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.00220 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.00220 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.00220 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.00220 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.00220 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= -0.00015 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= -0.00015 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= -0.00015 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= -0.00015 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= -0.00015 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= -0.00015 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= -0.00015 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= -0.00015 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00442 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.00442 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00442 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.00442 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.00442 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.00442 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= -0.00531 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= -0.00531 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= -0.00531 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= -0.00531 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= -0.00531 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= -0.00531 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= -0.00531 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= -0.00531 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= -0.00531 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= -0.00531 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= -0.00531 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= -0.00531 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= -0.00531 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= -0.00531 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= -0.00531 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= -0.00531 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= -0.00531 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= -0.00531 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= -0.00531 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= -0.00531 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= -0.00531 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= -0.00531 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= -0.00531 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= -0.00531 K= 0 -2 -4 IND=24 Matrix size 556 allocate HS 2.4 MB allocate Z 6.4 MB allocate spanel 0.5 MB dimensions 556 128 allocate hpanel 0.5 MB dimensions 556 128 allocate spanelus 0.5 MB dimensions 556 128 allocate slen 0.5 MB dimensions 556 128 allocate x2 0.5 MB dimensions 556 128 allocate legendre 7.1 MB dimensions 556 13 128 allocate al,bl (row) 0.2 MB dimensions 556 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 556 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) : 0.1 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 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 2864.660 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 4296.990 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 2546.365 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 556 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.9198840 -0.7083768 -0.7083768 -0.7083768 -0.3530796 0.5009674 0.5009674 0.5009674 0.6467006 0.7227851 0.7227851 0.7227851 0.8068568 0.8262780 0.8262780 0.8262780 0.8605003 0.8605003 0.8605003 1.0552919 1.0552919 1.5292061 2.5586921 2.5586921 2.5586921 2.6642125 2.6642125 2.6642125 2.8670228 2.8670228 2.8670228 2.9354945 3.0056532 3.0056532 3.7911216 3.7911216 3.8027582 3.8027582 3.8027582 4.1462413 4.2993271 4.2993271 4.2993271 4.3327162 4.3327162 4.3327162 4.5508803 4.5508803 4.5508803 4.7213703 4.7213703 4.7213703 4.7398439 4.7398439 4.9133037 4.9293486 4.9293486 4.9293486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 6.2 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 538 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) : 0.1 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 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5190.696 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 3893.022 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.090 2306.976 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.08333 0.08333 -0.08333 2 MATRIX SIZE 538 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9195552 -0.7208993 -0.7090450 -0.7090450 -0.3382029 0.4814322 0.4963590 0.4963590 0.6459489 0.7167408 0.7167408 0.7228967 0.7827773 0.8040296 0.8040296 0.8451806 0.8837454 0.8837454 0.8957167 1.0880001 1.0880001 1.5606254 2.4022851 2.4999857 2.4999857 2.6718785 2.6718785 2.6935744 2.8253217 2.8253217 2.8386404 3.0375163 3.0375163 3.0757100 3.7726404 3.7730687 3.7730687 3.8537559 3.8537559 4.1798316 4.2783480 4.2957662 4.2957662 4.3292348 4.3292348 4.3854651 4.3879411 4.4447198 4.4447198 4.6105625 4.6692131 4.6692131 4.8328638 4.8732319 4.8732319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 6.1 MB allocate spanel 0.5 MB dimensions 532 128 allocate hpanel 0.5 MB dimensions 532 128 allocate spanelus 0.5 MB dimensions 532 128 allocate slen 0.5 MB dimensions 532 128 allocate x2 0.5 MB dimensions 532 128 allocate legendre 6.8 MB dimensions 532 13 128 allocate al,bl (row) 0.2 MB dimensions 532 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 532 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 5018.959 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5018.959 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2509.479 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 -0.16667 3 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9186550 -0.7510625 -0.7108531 -0.7108531 -0.3014535 0.4350339 0.4836160 0.4836160 0.6455059 0.7044687 0.7044687 0.7232016 0.7516948 0.7694968 0.7694968 0.8977572 0.9330412 0.9330412 0.9520858 1.1652057 1.1652057 1.6488842 2.1884938 2.3558350 2.3558350 2.6128711 2.6555380 2.6555380 2.8047120 2.8047120 2.8572336 3.0587964 3.0587964 3.3178259 3.7083847 3.7676213 3.7676213 3.8967788 3.8967788 4.0501838 4.1519176 4.2410671 4.2410671 4.3232789 4.3526365 4.3526365 4.3759963 4.3759963 4.5227210 4.5859488 4.6305012 4.6305012 4.8125612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 508 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)) : 0.030 4369.884 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2184.942 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.25000 0.25000 -0.25000 4 MATRIX SIZE 508 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9174202 -0.7858538 -0.7132824 -0.7132824 -0.2571687 0.3806071 0.4661061 0.4661061 0.6490327 0.6927691 0.6927691 0.7236185 0.7322699 0.7415847 0.7415847 0.9476844 0.9978487 0.9978487 1.0274802 1.2613699 1.2613699 1.7676594 2.0050991 2.1742789 2.1742789 2.4883144 2.6106491 2.6106491 2.8251185 2.8251185 2.8942749 3.0618387 3.0618387 3.5457075 3.6428477 3.7234416 3.7234416 3.7456964 3.8828625 3.8828625 4.0349910 4.1576061 4.1576061 4.3875164 4.3875164 4.4356534 4.4356534 4.4539126 4.5721108 4.6974000 4.6974000 4.6988172 4.8817086 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 517 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 517 128 allocate hpanel 0.5 MB dimensions 517 128 allocate spanelus 0.5 MB dimensions 517 128 allocate slen 0.5 MB dimensions 517 128 allocate x2 0.5 MB dimensions 517 128 allocate legendre 6.6 MB dimensions 517 13 128 allocate al,bl (row) 0.2 MB dimensions 517 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 517 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)) : 0.020 6909.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4606.280 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 -0.33333 5 MATRIX SIZE 517 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9161796 -0.8158616 -0.7156661 -0.7156661 -0.2168021 0.3314069 0.4487372 0.4487372 0.6572328 0.6838719 0.6838719 0.7221302 0.7237072 0.7237072 0.7240358 0.9862487 1.0681945 1.0681945 1.1151178 1.3622605 1.3622605 1.7621825 1.9934708 1.9934708 2.0008516 2.3711767 2.5581538 2.5581538 2.8533521 2.8533521 2.9267142 3.0706582 3.0706582 3.4121304 3.5909349 3.6440273 3.6440273 3.7814263 3.8320060 3.8320060 3.9469966 4.0863314 4.0863314 4.4326237 4.4326237 4.5227992 4.5317143 4.5317143 4.6157719 4.8789094 4.8789094 4.8865843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 508 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)) : 0.020 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4369.884 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.41667 0.41667 -0.41667 6 MATRIX SIZE 508 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9152677 -0.8356861 -0.7173826 -0.7173826 -0.1885460 0.2970422 0.4362414 0.4362414 0.6657734 0.6783410 0.6783410 0.7143631 0.7143631 0.7178320 0.7243415 1.0155289 1.1272419 1.1272419 1.1915221 1.4557851 1.4557851 1.6547622 1.8413944 1.8413944 2.1166354 2.3119936 2.5147103 2.5147103 2.8754594 2.8754594 2.9179504 3.0870251 3.0870251 3.2248932 3.5583743 3.5748587 3.5748587 3.7778672 3.7821425 3.7821425 4.0033648 4.0393170 4.0393170 4.4634949 4.4634949 4.4948254 4.6229520 4.6229520 4.7732294 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 5.7 MB allocate spanel 0.5 MB dimensions 501 128 allocate hpanel 0.5 MB dimensions 501 128 allocate spanelus 0.5 MB dimensions 501 128 allocate slen 0.5 MB dimensions 501 128 allocate x2 0.5 MB dimensions 501 128 allocate legendre 6.4 MB dimensions 501 13 128 allocate al,bl (row) 0.2 MB dimensions 501 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 501 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)) : 0.010 4191.717 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 12575.150 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4191.717 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 -0.50000 7 MATRIX SIZE 501 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.9149331 -0.8425771 -0.7180050 -0.7180050 -0.1783210 0.2846199 0.4317277 0.4317277 0.6693004 0.6764627 0.6764627 0.7115172 0.7115172 0.7168080 0.7244534 1.0275455 1.1513260 1.1513260 1.2246728 1.5056421 1.5056421 1.6079066 1.7692917 1.7692917 2.1454081 2.3287605 2.4975810 2.4975810 2.8806420 2.8839512 2.8839512 3.0957483 3.0957483 3.1723290 3.5473271 3.5479073 3.5479073 3.7517521 3.7616281 3.7616281 4.0230646 4.0230646 4.0463065 4.4743060 4.4743060 4.4836820 4.6611354 4.6611354 4.8653558 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 540 allocate HS 2.2 MB allocate Z 6.2 MB allocate spanel 0.5 MB dimensions 540 128 allocate hpanel 0.5 MB dimensions 540 128 allocate spanelus 0.5 MB dimensions 540 128 allocate slen 0.5 MB dimensions 540 128 allocate x2 0.5 MB dimensions 540 128 allocate legendre 6.9 MB dimensions 540 13 128 allocate al,bl (row) 0.2 MB dimensions 540 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 540 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 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5248.800 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7873.200 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 4199.040 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.00000 0.00000 8 MATRIX SIZE 540 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9194460 -0.7211788 -0.7110675 -0.7110675 -0.3341129 0.4657604 0.5015835 0.5015835 0.6454710 0.7165069 0.7165069 0.7192426 0.7812748 0.8053202 0.8053202 0.8437449 0.8496762 0.9131088 0.9131088 1.0664230 1.1262241 1.5704186 2.4228219 2.4228219 2.4796008 2.6738779 2.6935375 2.6935375 2.6965075 2.9421283 2.9421283 2.9423654 2.9814298 3.1520544 3.7428724 3.7724815 3.7724815 3.8220908 3.9180811 4.2098012 4.2631055 4.2939519 4.2977534 4.2977534 4.3036064 4.3753122 4.3753122 4.4467282 4.4467282 4.5912961 4.7091527 4.7105146 4.7105146 4.8047018 4.9538961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 528 allocate HS 2.1 MB allocate Z 6.0 MB allocate spanel 0.5 MB dimensions 528 128 allocate hpanel 0.5 MB dimensions 528 128 allocate spanelus 0.5 MB dimensions 528 128 allocate slen 0.5 MB dimensions 528 128 allocate x2 0.5 MB dimensions 528 128 allocate legendre 6.7 MB dimensions 528 13 128 allocate al,bl (row) 0.2 MB dimensions 528 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 528 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 4906.598 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7359.898 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4906.598 Mflops Seclr4(Backtransform (CPU)) : 0.010 369.389 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.25000 0.08333 -0.08333 9 MATRIX SIZE 528 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9187372 -0.7434214 -0.7140374 -0.7122242 -0.3071437 0.4307247 0.4931028 0.4976982 0.6443343 0.7060192 0.7077742 0.7187889 0.7575563 0.7745223 0.7864353 0.8551888 0.8992606 0.9601984 0.9605170 1.1079561 1.2004511 1.6384612 2.2279180 2.3067064 2.4511899 2.6024291 2.6347796 2.6698249 2.6786327 2.8957265 2.9052827 2.9918395 3.1565379 3.2586898 3.6985910 3.7294060 3.7587188 3.8581956 3.9995276 4.1253156 4.1620428 4.2189337 4.2316283 4.2642160 4.2873596 4.3454378 4.4075564 4.4463621 4.4776878 4.5806944 4.6464484 4.6547116 4.8321093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 519 allocate HS 2.1 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 519 128 allocate hpanel 0.5 MB dimensions 519 128 allocate spanelus 0.5 MB dimensions 519 128 allocate slen 0.5 MB dimensions 519 128 allocate x2 0.5 MB dimensions 519 128 allocate legendre 6.6 MB dimensions 519 13 128 allocate al,bl (row) 0.2 MB dimensions 519 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 519 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 4659.945 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13979.836 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3727.956 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.16667 -0.16667 10 MATRIX SIZE 519 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9176148 -0.7752237 -0.7171289 -0.7140101 -0.2691546 0.3900722 0.4734404 0.4855648 0.6461415 0.6945570 0.6970599 0.7190005 0.7362328 0.7440571 0.7594677 0.8888479 0.9856302 1.0109316 1.0216033 1.1906565 1.2876938 1.7494396 2.0244252 2.1533373 2.3280630 2.5117682 2.6014689 2.6221297 2.6372500 2.8993261 2.9155714 2.9933881 3.2290554 3.4681588 3.6190888 3.6614366 3.7526733 3.8287562 3.8979608 4.0218727 4.0234223 4.1214975 4.1626131 4.2120495 4.3423781 4.3931069 4.5165494 4.5343557 4.5967561 4.6271676 4.6866518 4.6981351 4.9639253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 519 allocate HS 2.1 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 519 128 allocate hpanel 0.5 MB dimensions 519 128 allocate spanelus 0.5 MB dimensions 519 128 allocate slen 0.5 MB dimensions 519 128 allocate x2 0.5 MB dimensions 519 128 allocate legendre 6.6 MB dimensions 519 13 128 allocate al,bl (row) 0.2 MB dimensions 519 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 519 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)) : 0.020 6989.918 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3727.956 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.41667 0.25000 -0.25000 11 MATRIX SIZE 519 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9163764 -0.8054535 -0.7195099 -0.7169993 -0.2316792 0.3501904 0.4541455 0.4685007 0.6532455 0.6855772 0.6878319 0.7185692 0.7216495 0.7264319 0.7379846 0.9322397 1.0568445 1.0885311 1.0887707 1.2922370 1.3743146 1.7855678 1.9481141 1.9909488 2.1599626 2.3993309 2.5368947 2.5695798 2.6914991 2.9248086 2.9454663 2.9801931 3.2117606 3.4776146 3.5428813 3.6338055 3.7008457 3.7244366 3.8702223 3.9595587 3.9815206 4.0206941 4.0827020 4.2578179 4.3439306 4.4817615 4.5848589 4.6147301 4.7370246 4.7539269 4.8491929 4.8613804 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 513 128 allocate hpanel 0.5 MB dimensions 513 128 allocate spanelus 0.5 MB dimensions 513 128 allocate slen 0.5 MB dimensions 513 128 allocate x2 0.5 MB dimensions 513 128 allocate legendre 6.5 MB dimensions 513 13 128 allocate al,bl (row) 0.2 MB dimensions 513 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 513 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)) : 0.020 6750.285 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3600.152 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.33333 -0.33333 12 MATRIX SIZE 513 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9153544 -0.8276817 -0.7205680 -0.7203922 -0.2028280 0.3181107 0.4423840 0.4514340 0.6628628 0.6797079 0.6810193 0.7127661 0.7158113 0.7190237 0.7270759 0.9798546 1.0893473 1.1432583 1.1916100 1.3999652 1.4507996 1.6610654 1.8516925 1.9471779 2.1147466 2.3265767 2.4853573 2.5185444 2.7658064 2.9542206 2.9590363 2.9694888 3.1518675 3.2515067 3.4840875 3.6231318 3.6361972 3.7751463 3.8509680 3.9294069 3.9345318 3.9972020 4.0288877 4.3167286 4.3318146 4.5861426 4.6526075 4.6752267 4.7990115 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 508 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)) : 0.020 6554.826 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4369.884 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.58333 0.41667 -0.41667 13 MATRIX SIZE 508 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9148266 -0.8384135 -0.7232531 -0.7200487 -0.1879709 0.3006956 0.4390090 0.4405830 0.6694219 0.6769819 0.6771999 0.7097412 0.7120303 0.7167308 0.7243473 1.0189403 1.1012822 1.1615431 1.2625569 1.4866813 1.5029961 1.5771651 1.7792630 1.8305789 2.1614097 2.3375557 2.4667364 2.4831709 2.8207700 2.9093799 2.9399106 3.0282376 3.0819753 3.1485223 3.4476217 3.5975677 3.6466582 3.7533259 3.7932645 3.8963863 3.9433547 4.0031333 4.0344552 4.3045961 4.3931967 4.5817760 4.7237971 4.7763507 4.8392454 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 509 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)) : 0.010 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13187.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3516.593 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.50000 -0.50000 14 MATRIX SIZE 509 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9149378 -0.8362299 -0.7247969 -0.7180957 -0.1900603 0.3024083 0.4342461 0.4483335 0.6685393 0.6768217 0.6782474 0.7118338 0.7120585 0.7171989 0.7238244 1.0195230 1.1069212 1.1323897 1.2487509 1.4740046 1.4890724 1.5966478 1.8172865 1.8386965 2.1541517 2.3280114 2.4780644 2.4829589 2.8223269 2.8438550 2.9910072 3.0371315 3.0931821 3.1823692 3.4356068 3.6002990 3.6495572 3.7630641 3.8094187 3.8938406 3.9597638 4.0036717 4.0206512 4.2704366 4.4299864 4.5368188 4.7242644 4.7772809 4.8258385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 515 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 515 128 allocate hpanel 0.5 MB dimensions 515 128 allocate spanelus 0.5 MB dimensions 515 128 allocate slen 0.5 MB dimensions 515 128 allocate x2 0.5 MB dimensions 515 128 allocate legendre 6.5 MB dimensions 515 13 128 allocate al,bl (row) 0.2 MB dimensions 515 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 515 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)) : 0.010 4553.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6829.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4553.029 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.58333 -0.58333 15 MATRIX SIZE 515 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9156573 -0.8214717 -0.7245557 -0.7152079 -0.2089658 0.3235127 0.4381766 0.4632543 0.6606134 0.6807657 0.6828327 0.7160403 0.7191876 0.7218282 0.7246155 0.9872676 1.0706860 1.0961426 1.1690985 1.3781867 1.4260348 1.6966706 1.9033873 1.9939264 2.0793476 2.3422802 2.5061467 2.5285477 2.7702631 2.7913773 3.0008294 3.0910687 3.1411236 3.3363319 3.4649481 3.6354557 3.6511230 3.8100319 3.8392461 3.9156205 3.9616863 4.0230014 4.0285811 4.1980277 4.4375463 4.4894102 4.6533833 4.6607405 4.8077710 4.9546358 4.9688180 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 516 128 allocate hpanel 0.5 MB dimensions 516 128 allocate spanelus 0.5 MB dimensions 516 128 allocate slen 0.5 MB dimensions 516 128 allocate x2 0.5 MB dimensions 516 128 allocate legendre 6.6 MB dimensions 516 13 128 allocate al,bl (row) 0.2 MB dimensions 516 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 516 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)) : 0.020 6869.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4579.603 Mflops Seclr4(Backtransform (CPU)) : 0.010 352.789 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.66667 -0.66667 16 MATRIX SIZE 516 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9167885 -0.7963222 -0.7224596 -0.7121291 -0.2412441 0.3600586 0.4498491 0.4810955 0.6513154 0.6875054 0.6906116 0.7199194 0.7285773 0.7328094 0.7364852 0.9499835 1.0001972 1.0450083 1.0809835 1.2744452 1.3396198 1.8037843 1.9109510 2.1106278 2.1857717 2.4338923 2.5571051 2.5872455 2.6986674 2.7613153 2.9679535 3.1354287 3.1606990 3.5407035 3.5559257 3.6845523 3.6892160 3.7026150 3.8982080 3.9419831 4.0249805 4.0752368 4.0884974 4.1544718 4.3992905 4.4588097 4.5374985 4.5815414 4.6649745 4.7831896 4.7969803 4.8182903 4.9921363 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 520 allocate HS 2.1 MB allocate Z 6.0 MB allocate spanel 0.5 MB dimensions 520 128 allocate hpanel 0.5 MB dimensions 520 128 allocate spanelus 0.5 MB dimensions 520 128 allocate slen 0.5 MB dimensions 520 128 allocate x2 0.5 MB dimensions 520 128 allocate legendre 6.6 MB dimensions 520 13 128 allocate al,bl (row) 0.2 MB dimensions 520 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 520 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 4686.933 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 14060.800 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3749.547 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.75000 -0.75000 17 MATRIX SIZE 520 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9180250 -0.7653478 -0.7187920 -0.7096786 -0.2804834 0.4052479 0.4663988 0.4960011 0.6458344 0.6968211 0.7008861 0.7205112 0.7450632 0.7531043 0.7580001 0.9176809 0.9372358 0.9619889 1.0116056 1.1811985 1.2454728 1.7105225 2.0588528 2.2518036 2.3882294 2.5458397 2.6145348 2.6380799 2.6463970 2.7571450 2.9428747 3.1306711 3.1568210 3.3894726 3.6383080 3.7248651 3.7302858 3.9130290 3.9393463 3.9795904 4.0889549 4.1513910 4.1734145 4.2074279 4.3369780 4.4178250 4.4216194 4.4654319 4.5028631 4.6009393 4.7420715 4.7698017 4.9307356 4.9968988 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 530 allocate HS 2.1 MB allocate Z 6.1 MB allocate spanel 0.5 MB dimensions 530 128 allocate hpanel 0.5 MB dimensions 530 128 allocate spanelus 0.5 MB dimensions 530 128 allocate slen 0.5 MB dimensions 530 128 allocate x2 0.5 MB dimensions 530 128 allocate legendre 6.7 MB dimensions 530 13 128 allocate al,bl (row) 0.2 MB dimensions 530 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 530 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 55 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 7443.850 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3970.053 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.83333 -0.83333 18 MATRIX SIZE 530 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9190362 -0.7366519 -0.7138842 -0.7085383 -0.3170235 0.4502739 0.4834657 0.5017047 0.6451260 0.7079210 0.7114992 0.7212267 0.7679351 0.7811715 0.7812356 0.8837149 0.8931204 0.9016950 0.9474853 1.1106878 1.1562566 1.6105093 2.2611109 2.3729789 2.5402878 2.6027722 2.6362638 2.6955046 2.6976621 2.7801062 2.9507513 3.0434410 3.1197811 3.1798340 3.7306300 3.7491515 3.7533378 3.8862738 3.9292069 4.1920642 4.2249022 4.2526605 4.2721073 4.2722581 4.3139859 4.3229638 4.3467302 4.4274740 4.4389316 4.4949704 4.6870809 4.7980937 4.8399979 4.9243199 4.9951638 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 521 allocate HS 2.1 MB allocate Z 6.0 MB allocate spanel 0.5 MB dimensions 521 128 allocate hpanel 0.5 MB dimensions 521 128 allocate spanelus 0.5 MB dimensions 521 128 allocate slen 0.5 MB dimensions 521 128 allocate x2 0.5 MB dimensions 521 128 allocate legendre 6.6 MB dimensions 521 13 128 allocate al,bl (row) 0.2 MB dimensions 521 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 521 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)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.020 7071.038 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3771.220 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.00000 0.00000 19 MATRIX SIZE 521 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9182504 -0.7488790 -0.7183300 -0.7183300 -0.2963965 0.4088798 0.5045034 0.5045034 0.6417001 0.7052576 0.7052576 0.7103805 0.7448992 0.7935832 0.7935832 0.8049929 0.9020350 1.0074737 1.0074737 1.0970194 1.2629089 1.6820947 2.2331410 2.2331410 2.2618632 2.5617286 2.6562793 2.6562793 2.7011140 2.8002159 3.0271815 3.0720214 3.0720214 3.3662180 3.6915088 3.7061980 3.7061980 3.8108976 3.9418193 4.1302490 4.1736202 4.1736202 4.2047907 4.2187417 4.3671362 4.3671362 4.3697124 4.4907619 4.5005159 4.5005159 4.6151153 4.8337894 4.8337894 4.9583075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 514 128 allocate hpanel 0.5 MB dimensions 514 128 allocate spanelus 0.5 MB dimensions 514 128 allocate slen 0.5 MB dimensions 514 128 allocate x2 0.5 MB dimensions 514 128 allocate legendre 6.5 MB dimensions 514 13 128 allocate al,bl (row) 0.2 MB dimensions 514 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 514 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 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6789.837 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4526.558 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.41667 0.08333 -0.08333 20 MATRIX SIZE 514 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9173223 -0.7697902 -0.7225510 -0.7214904 -0.2751541 0.3904648 0.4969821 0.5021612 0.6408566 0.6965032 0.6989974 0.7094087 0.7288638 0.7585273 0.7807493 0.8236344 0.9585576 1.0611478 1.0654855 1.1435992 1.3316505 1.7734271 2.0275406 2.1223666 2.2396336 2.5321984 2.6087760 2.6113562 2.6476546 2.7522468 2.9681086 3.1069034 3.2940137 3.4352596 3.5961110 3.6233487 3.7368785 3.7898794 3.8430676 3.9636742 4.0706138 4.1520909 4.1598626 4.2141244 4.3492574 4.4044560 4.4627792 4.5397049 4.5972831 4.6325267 4.6866115 4.8506168 4.9132000 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 516 128 allocate hpanel 0.5 MB dimensions 516 128 allocate spanelus 0.5 MB dimensions 516 128 allocate slen 0.5 MB dimensions 516 128 allocate x2 0.5 MB dimensions 516 128 allocate legendre 6.6 MB dimensions 516 13 128 allocate al,bl (row) 0.2 MB dimensions 516 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 516 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)) : 0.020 6869.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4579.603 Mflops Seclr4(Backtransform (CPU)) : 0.010 346.133 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.16667 -0.16667 21 MATRIX SIZE 516 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9161976 -0.7945938 -0.7255875 -0.7253058 -0.2509689 0.3766314 0.4777717 0.4913944 0.6459615 0.6879986 0.6921212 0.7100406 0.7159067 0.7335001 0.7588231 0.8550464 1.0452998 1.1127108 1.1282543 1.2290562 1.3955749 1.8044009 1.9241424 1.9887203 2.2079468 2.4481446 2.5256862 2.5507467 2.6271118 2.7536947 2.9707839 3.1052306 3.3524345 3.4869733 3.5071659 3.5561495 3.7261630 3.7471576 3.7560971 3.8828019 4.0035094 4.0817179 4.1278288 4.2151702 4.3475258 4.4340377 4.6014523 4.6432197 4.7081171 4.7187543 4.8939070 4.9370249 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 514 128 allocate hpanel 0.5 MB dimensions 514 128 allocate spanelus 0.5 MB dimensions 514 128 allocate slen 0.5 MB dimensions 514 128 allocate x2 0.5 MB dimensions 514 128 allocate legendre 6.5 MB dimensions 514 13 128 allocate al,bl (row) 0.2 MB dimensions 514 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 514 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 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13579.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3621.246 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.58333 0.25000 -0.25000 22 MATRIX SIZE 514 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9151770 -0.8150328 -0.7308076 -0.7266718 -0.2293702 0.3620119 0.4637567 0.4753528 0.6563422 0.6821058 0.6858845 0.7080380 0.7103024 0.7211912 0.7403647 0.8981400 1.0987597 1.1774085 1.1898553 1.3351425 1.4531859 1.6495013 1.8687249 2.0031062 2.1855729 2.3412441 2.4398865 2.4896146 2.7065259 2.7977372 2.9907788 3.0666870 3.2004775 3.3004644 3.3992298 3.6745105 3.7054046 3.7380707 3.7608434 3.9281565 3.9643912 3.9986036 4.1770239 4.1807297 4.2839738 4.5260628 4.6734013 4.7458577 4.7935742 4.9324575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 509 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)) : 0.010 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13187.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3516.593 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 -0.33333 23 MATRIX SIZE 509 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9145368 -0.8269412 -0.7366141 -0.7255424 -0.2138099 0.3451617 0.4586371 0.4640700 0.6664058 0.6791220 0.6807229 0.7053638 0.7100417 0.7164859 0.7291607 0.9541895 1.0897661 1.1905826 1.2810320 1.4373625 1.5088080 1.5313521 1.8062154 1.9349663 2.2018235 2.3653453 2.3890571 2.4360375 2.7802696 2.8782688 2.9843551 2.9928978 3.0595240 3.1643289 3.3467324 3.6699988 3.6706773 3.7374615 3.8251570 3.9075135 3.9366071 4.0316503 4.1413957 4.2593541 4.2681778 4.5418190 4.7155917 4.8084511 4.9714499 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 511 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 511 128 allocate hpanel 0.5 MB dimensions 511 128 allocate spanelus 0.5 MB dimensions 511 128 allocate slen 0.5 MB dimensions 511 128 allocate x2 0.5 MB dimensions 511 128 allocate legendre 6.5 MB dimensions 511 13 128 allocate al,bl (row) 0.2 MB dimensions 511 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 511 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 4447.761 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13343.283 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3558.209 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.41667 -0.41667 24 MATRIX SIZE 511 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9144523 -0.8285847 -0.7408376 -0.7224864 -0.2069175 0.3330565 0.4456285 0.4748195 0.6718990 0.6760703 0.6791997 0.7072682 0.7102486 0.7161667 0.7239084 1.0127913 1.0540698 1.1583468 1.2840837 1.4876455 1.5175823 1.5333572 1.8491367 1.8539615 2.2036369 2.3812077 2.4027123 2.4048187 2.7425243 2.8735891 2.9918218 3.0135840 3.0522055 3.1712288 3.3158465 3.6695080 3.6804752 3.7358062 3.8167882 3.8829610 3.9218677 4.0766452 4.1133075 4.2158444 4.3625655 4.5011199 4.7575711 4.8292451 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 520 allocate HS 2.1 MB allocate Z 6.0 MB allocate spanel 0.5 MB dimensions 520 128 allocate hpanel 0.5 MB dimensions 520 128 allocate spanelus 0.5 MB dimensions 520 128 allocate slen 0.5 MB dimensions 520 128 allocate x2 0.5 MB dimensions 520 128 allocate legendre 6.6 MB dimensions 520 13 128 allocate al,bl (row) 0.2 MB dimensions 520 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 520 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 4686.933 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7030.400 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4686.933 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.50000 -0.50000 25 MATRIX SIZE 520 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9149471 -0.8201994 -0.7417868 -0.7182771 -0.2110226 0.3323708 0.4393721 0.4888885 0.6660785 0.6779448 0.6822470 0.7125039 0.7132148 0.7200636 0.7224288 0.9990899 1.0686440 1.0965732 1.2054044 1.4604225 1.4700790 1.5995331 1.8830263 1.9887820 2.1789487 2.3416448 2.4033229 2.4502339 2.6666992 2.7685200 3.0208289 3.1168505 3.1885041 3.3024697 3.3044825 3.6898281 3.6961185 3.7461701 3.7836260 3.8912125 3.9216863 4.0371271 4.0994679 4.1625617 4.4350841 4.4617338 4.6867027 4.7763478 4.9356518 4.9644630 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 518 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 518 128 allocate hpanel 0.5 MB dimensions 518 128 allocate spanelus 0.5 MB dimensions 518 128 allocate slen 0.5 MB dimensions 518 128 allocate x2 0.5 MB dimensions 518 128 allocate legendre 6.6 MB dimensions 518 13 128 allocate al,bl (row) 0.2 MB dimensions 518 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 518 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)) : 0.020 6949.592 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3706.449 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.58333 -0.58333 26 MATRIX SIZE 518 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9158855 -0.8039804 -0.7382699 -0.7140110 -0.2270263 0.3456160 0.4412525 0.5001178 0.6560896 0.6827361 0.6877135 0.7156559 0.7223150 0.7261191 0.7298193 0.9657521 1.0291478 1.0526853 1.1409354 1.3449377 1.4119080 1.7197194 1.9041602 2.1433478 2.1724050 2.3747587 2.4243854 2.5252398 2.6244748 2.6831893 2.9909092 3.2026887 3.3464255 3.3528004 3.5198069 3.6530192 3.7111141 3.7206156 3.8223424 3.8593558 3.9469725 3.9514607 4.0841462 4.2334347 4.4299304 4.4338835 4.5832731 4.7090892 4.7388964 4.8307657 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 512 128 allocate hpanel 0.5 MB dimensions 512 128 allocate spanelus 0.5 MB dimensions 512 128 allocate slen 0.5 MB dimensions 512 128 allocate x2 0.5 MB dimensions 512 128 allocate legendre 6.5 MB dimensions 512 13 128 allocate al,bl (row) 0.2 MB dimensions 512 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 512 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 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13421.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3579.139 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 -0.66667 27 MATRIX SIZE 512 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9170123 -0.7840582 -0.7299565 -0.7108462 -0.2524429 0.3714659 0.4509658 0.5034880 0.6486404 0.6889945 0.6945855 0.7174713 0.7347111 0.7375770 0.7428895 0.9433906 0.9723451 0.9942732 1.0867116 1.2452168 1.3322344 1.8107257 1.8783266 2.1948874 2.3509536 2.4600720 2.4633306 2.5968273 2.6361375 2.6542424 2.9573925 3.2039343 3.3976776 3.4251219 3.4920740 3.6841832 3.7212208 3.8304950 3.8490695 3.9351024 4.0113741 4.0313150 4.0319792 4.2755129 4.3671990 4.4295525 4.4587813 4.5529830 4.6239713 4.7769383 4.8575684 4.9215357 4.9902315 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 505 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)) : 0.020 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4292.921 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.00000 0.00000 28 MATRIX SIZE 505 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9166196 -0.7757373 -0.7280462 -0.7280462 -0.2756404 0.3970069 0.5109773 0.5109773 0.6352370 0.6982526 0.6982526 0.6998008 0.7178675 0.7637087 0.7907402 0.7907402 0.9676020 1.1213811 1.1213811 1.1400673 1.3749207 1.8428152 1.9881511 2.0673571 2.0673571 2.5501111 2.5652273 2.5652273 2.6416615 2.7406124 3.0853047 3.1711946 3.1711946 3.5558058 3.6029663 3.6316411 3.6449513 3.6449513 3.7480819 3.9678485 3.9678485 4.1275328 4.1471092 4.2774976 4.4025365 4.4381334 4.4381334 4.5494264 4.6459478 4.6459478 4.7749554 4.8982569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 517 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 517 128 allocate hpanel 0.5 MB dimensions 517 128 allocate spanelus 0.5 MB dimensions 517 128 allocate slen 0.5 MB dimensions 517 128 allocate x2 0.5 MB dimensions 517 128 allocate legendre 6.6 MB dimensions 517 13 128 allocate al,bl (row) 0.2 MB dimensions 517 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 517 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)) : 0.020 6909.421 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3685.024 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.58333 0.08333 -0.08333 29 MATRIX SIZE 517 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9156918 -0.7899578 -0.7332591 -0.7321758 -0.2710429 0.4109125 0.5051790 0.5100950 0.6353370 0.6907290 0.6954219 0.7012280 0.7080379 0.7393337 0.7810087 0.8047556 1.0249118 1.1741113 1.1791604 1.1889312 1.4113140 1.8050197 1.9418920 1.9808930 2.0632198 2.4772559 2.5015117 2.6006877 2.6136476 2.6859221 3.0315295 3.1938969 3.3639473 3.4289152 3.5031135 3.5251192 3.6247853 3.7116625 3.7857531 3.8294196 3.8877721 4.0862141 4.1040898 4.3207397 4.4370009 4.4534456 4.5741428 4.6009336 4.6699665 4.7603109 4.8501714 4.9602100 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 509 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)) : 0.010 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13187.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3516.593 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.16667 -0.16667 30 MATRIX SIZE 509 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9147850 -0.8036640 -0.7412480 -0.7339140 -0.2615737 0.4205132 0.4920253 0.5003258 0.6444662 0.6847566 0.6913213 0.7021018 0.7033100 0.7230947 0.7613017 0.8313100 1.1016784 1.2079722 1.2228224 1.2758783 1.4542629 1.6337668 1.8907206 1.9906555 2.1540894 2.3719675 2.4287608 2.5530463 2.6284379 2.7096919 3.0263010 3.1813662 3.2287452 3.3553952 3.3736710 3.5349896 3.6286710 3.7226078 3.7879630 3.8748690 3.8811289 4.0457121 4.0866294 4.3155596 4.4331157 4.4966235 4.6236294 4.7482602 4.7499024 4.9467656 4.9520947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 506 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)) : 0.010 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 12955.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3454.779 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.25000 -0.25000 31 MATRIX SIZE 506 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9141437 -0.8119894 -0.7515621 -0.7328441 -0.2484728 0.4074231 0.4844785 0.4953131 0.6577837 0.6813642 0.6866381 0.7006539 0.7050193 0.7157055 0.7430705 0.8737080 1.1208146 1.2337452 1.2580011 1.3730131 1.4882456 1.5359960 1.8444465 1.9664946 2.2454873 2.3189984 2.3589441 2.4585978 2.7095028 2.7892626 3.0295639 3.0853348 3.0983663 3.2026543 3.2983473 3.4806614 3.6970124 3.7064363 3.7905925 3.8918755 3.9983044 4.0571866 4.1350010 4.2779874 4.4188836 4.4646985 4.7566634 4.8648777 4.8776879 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 506 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)) : 0.010 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 12955.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4318.474 Mflops Seclr4(Backtransform (CPU)) : 0.010 313.644 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.33333 -0.33333 32 MATRIX SIZE 506 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9139433 -0.8139379 -0.7603488 -0.7292247 -0.2345246 0.3814694 0.4666706 0.5080962 0.6681120 0.6804967 0.6815746 0.7025132 0.7067065 0.7141649 0.7304987 0.9353783 1.0777205 1.2014956 1.2806706 1.4470501 1.4494446 1.6113295 1.8761324 1.8783249 2.2459187 2.3074608 2.3265683 2.4696709 2.7142245 2.8293768 2.9675538 3.0253764 3.0975500 3.1777560 3.2650553 3.4735614 3.7045623 3.7096572 3.7631306 3.8746455 3.9515449 4.1999419 4.2296937 4.2349629 4.4358050 4.4741032 4.7212805 4.9295654 4.9860111 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 513 128 allocate hpanel 0.5 MB dimensions 513 128 allocate spanelus 0.5 MB dimensions 513 128 allocate slen 0.5 MB dimensions 513 128 allocate x2 0.5 MB dimensions 513 128 allocate legendre 6.5 MB dimensions 513 13 128 allocate al,bl (row) 0.2 MB dimensions 513 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 513 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)) : 0.020 6750.285 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3600.152 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.41667 -0.41667 33 MATRIX SIZE 513 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9142395 -0.8117454 -0.7623176 -0.7239461 -0.2237669 0.3583222 0.4512776 0.5156123 0.6735200 0.6748106 0.6818063 0.7069561 0.7092743 0.7171678 0.7234492 1.0060589 1.0292691 1.1421502 1.2153657 1.4805110 1.5090205 1.5993052 1.8520335 1.9780200 2.2563298 2.2882030 2.3311333 2.4433552 2.5919130 2.8368229 2.9841489 3.0514133 3.1851060 3.2409724 3.3041766 3.5105857 3.6912961 3.7434986 3.7506490 3.8424013 3.8944377 4.1058311 4.2188259 4.3257190 4.4980259 4.5108227 4.6781249 4.7893895 4.8625625 4.9352679 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 514 128 allocate hpanel 0.5 MB dimensions 514 128 allocate spanelus 0.5 MB dimensions 514 128 allocate slen 0.5 MB dimensions 514 128 allocate x2 0.5 MB dimensions 514 128 allocate legendre 6.5 MB dimensions 514 13 128 allocate al,bl (row) 0.2 MB dimensions 514 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 514 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 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13579.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3621.246 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.50000 -0.50000 34 MATRIX SIZE 514 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9149517 -0.8085513 -0.7539499 -0.7183676 -0.2204941 0.3450575 0.4419817 0.5128596 0.6644029 0.6786130 0.6845124 0.7128534 0.7137261 0.7216416 0.7234315 0.9925411 1.0529385 1.0795185 1.1627574 1.4639863 1.4672418 1.6063598 1.9037419 2.1008074 2.2308405 2.3150394 2.3180796 2.4622007 2.5563729 2.7380739 3.0259278 3.1564946 3.2257204 3.3349774 3.4777486 3.5902355 3.6419067 3.7735384 3.7809871 3.8187058 3.8511044 3.9669426 4.1852569 4.3337467 4.4492107 4.5155983 4.6497976 4.7190181 4.7647842 4.8279868 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 505 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)) : 0.020 6439.381 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4292.921 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.00000 0.00000 35 MATRIX SIZE 505 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9149919 -0.7943136 -0.7375338 -0.7375338 -0.2861979 0.4494542 0.5196711 0.5196711 0.6265833 0.6905515 0.6968462 0.6968462 0.7007253 0.7321984 0.7917881 0.7917881 1.0390883 1.1858645 1.2354055 1.2354055 1.4144139 1.7293294 1.9535098 1.9535098 2.0336759 2.4347793 2.4347793 2.5019998 2.6684654 2.7823224 3.1505384 3.2344086 3.2344086 3.2921340 3.5753196 3.5961839 3.6101863 3.6101863 3.6954976 3.7965824 3.7965824 4.0642330 4.0918072 4.3111106 4.4955798 4.5607359 4.5607359 4.6321575 4.7155553 4.8114477 4.8114477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 509 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)) : 0.010 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13187.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3516.593 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.08333 -0.08333 36 MATRIX SIZE 509 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9142827 -0.8008147 -0.7442861 -0.7403376 -0.2909238 0.4807958 0.5168413 0.5188410 0.6287704 0.6859256 0.6946384 0.6978003 0.6987924 0.7204919 0.7834613 0.7994067 1.0932119 1.2282991 1.2605913 1.2795438 1.4337405 1.5991998 1.9088628 1.9348083 2.1566902 2.3534254 2.3564958 2.4886801 2.7334133 2.7731871 3.0903693 3.1563380 3.2498031 3.3493759 3.4404993 3.5069256 3.5571647 3.6756748 3.7258343 3.7640740 3.7905303 4.0377595 4.0666657 4.3974957 4.4912448 4.5087489 4.6315231 4.6972837 4.8043929 4.9300375 4.9882597 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 507 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)) : 0.010 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13032.384 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3475.302 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.16667 -0.16667 37 MATRIX SIZE 507 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9137539 -0.8027348 -0.7576112 -0.7399256 -0.2832944 0.4707947 0.5085206 0.5278057 0.6425101 0.6826760 0.6910821 0.6982856 0.7010739 0.7133764 0.7641291 0.8199721 1.1559669 1.2344617 1.2796644 1.3123407 1.4526587 1.5424389 1.8848648 1.9221766 2.2639145 2.2771227 2.2994465 2.5530837 2.6264536 2.8594866 3.0197678 3.0982678 3.2257658 3.2411807 3.3045899 3.4173920 3.6375492 3.6647143 3.6964791 3.8355299 3.9603940 4.0244031 4.0642602 4.3585708 4.4441338 4.6642348 4.6788563 4.8497422 4.8803026 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 506 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)) : 0.010 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 12955.422 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3454.779 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.25000 -0.25000 38 MATRIX SIZE 506 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9135495 -0.7979210 -0.7749347 -0.7363932 -0.2658788 0.4352516 0.4909979 0.5394340 0.6582754 0.6813356 0.6877024 0.6998762 0.7031210 0.7112572 0.7449188 0.8619792 1.1294857 1.2546259 1.2567657 1.3864773 1.3976875 1.6473022 1.8614453 1.9081509 2.2199491 2.2511902 2.3309949 2.5795108 2.6680532 2.7681476 3.0381829 3.0954401 3.1213084 3.1424980 3.2610922 3.3997865 3.6239568 3.6733759 3.6966486 3.8687060 4.0040779 4.1177065 4.2192549 4.2845981 4.4453234 4.6955808 4.7880311 4.9686944 4.9900156 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 523 allocate HS 2.1 MB allocate Z 6.0 MB allocate spanel 0.5 MB dimensions 523 128 allocate hpanel 0.5 MB dimensions 523 128 allocate spanelus 0.5 MB dimensions 523 128 allocate slen 0.5 MB dimensions 523 128 allocate x2 0.5 MB dimensions 523 128 allocate legendre 6.6 MB dimensions 523 13 128 allocate al,bl (row) 0.2 MB dimensions 523 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 523 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)) : 0.020 7152.783 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3814.818 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 -0.33333 39 MATRIX SIZE 523 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9137271 -0.7984098 -0.7797000 -0.7305804 -0.2439728 0.3952130 0.4701887 0.5347995 0.6686680 0.6813439 0.6820190 0.7025332 0.7056815 0.7133458 0.7310172 0.9287945 1.0732249 1.1996931 1.2420445 1.4327411 1.4500826 1.7396235 1.7704530 1.9528289 2.2157361 2.2778987 2.2949899 2.5713002 2.5979348 2.8171244 2.9526602 3.0840132 3.1602135 3.1658936 3.2413211 3.4641639 3.5898294 3.7094823 3.7171027 3.8510758 3.9747900 4.1897294 4.1945976 4.4278628 4.4805571 4.6728536 4.7181792 4.7359650 4.8880790 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 513 128 allocate hpanel 0.5 MB dimensions 513 128 allocate spanelus 0.5 MB dimensions 513 128 allocate slen 0.5 MB dimensions 513 128 allocate x2 0.5 MB dimensions 513 128 allocate legendre 6.5 MB dimensions 513 13 128 allocate al,bl (row) 0.2 MB dimensions 513 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 513 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 4500.190 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13500.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3600.152 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.00000 0.00000 40 MATRIX SIZE 513 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9138023 -0.8038765 -0.7443391 -0.7443391 -0.3087830 0.5270566 0.5270566 0.5292916 0.6184231 0.6844413 0.6933627 0.6984002 0.6984002 0.7142993 0.7941956 0.7941956 1.1049683 1.2221344 1.3191826 1.3191826 1.4007450 1.5253625 1.9118586 1.9118586 2.2273999 2.2983535 2.2983535 2.4054090 2.8087173 2.8796589 3.0360791 3.1984744 3.2756089 3.2756089 3.4789886 3.5360114 3.5994436 3.5994436 3.6543141 3.6756718 3.6756718 4.0241363 4.0576982 4.4453199 4.4556713 4.5107122 4.7031589 4.7031589 4.9914573 4.9914573 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 503 128 allocate hpanel 0.5 MB dimensions 503 128 allocate spanelus 0.5 MB dimensions 503 128 allocate slen 0.5 MB dimensions 503 128 allocate x2 0.5 MB dimensions 503 128 allocate legendre 6.4 MB dimensions 503 13 128 allocate al,bl (row) 0.2 MB dimensions 503 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 503 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 4242.118 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 12726.353 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3393.694 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.08333 -0.08333 41 MATRIX SIZE 503 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9134706 -0.8044306 -0.7512522 -0.7449783 -0.3094862 0.5150451 0.5244908 0.5561648 0.6240538 0.6826053 0.6927076 0.6989563 0.6996300 0.7100911 0.7857463 0.7988942 1.1472606 1.2548526 1.2808438 1.3307419 1.4269990 1.4840452 1.9087704 1.9109029 2.2317733 2.2470918 2.3146720 2.4280722 2.7866616 2.9176848 2.9815560 3.1378524 3.2813004 3.2870735 3.4125681 3.4343546 3.5620257 3.6171420 3.6230714 3.7243986 3.7967318 4.0124420 4.0477619 4.3776624 4.4629556 4.6153039 4.7813220 4.7927853 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 507 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)) : 0.010 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13032.384 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3475.302 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.16667 -0.16667 42 MATRIX SIZE 507 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9133772 -0.7993169 -0.7661378 -0.7421084 -0.2933506 0.4823961 0.5118220 0.5585590 0.6416019 0.6817315 0.6914832 0.6992659 0.7010086 0.7091178 0.7654228 0.8168418 1.2000558 1.2067504 1.3044243 1.3158241 1.3949556 1.5795201 1.8829035 1.9190738 2.1900845 2.2343188 2.3536526 2.5273789 2.7210934 2.8251502 2.9982707 3.1179556 3.2027833 3.2393034 3.2847505 3.4031744 3.5735860 3.6344802 3.6503250 3.8266493 3.9894080 4.0311594 4.0574927 4.3260408 4.4805895 4.7093220 4.8711965 4.8963918 4.9905695 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 5.6 MB allocate spanel 0.5 MB dimensions 493 128 allocate hpanel 0.5 MB dimensions 493 128 allocate spanelus 0.5 MB dimensions 493 128 allocate slen 0.5 MB dimensions 493 128 allocate x2 0.5 MB dimensions 493 128 allocate legendre 6.3 MB dimensions 493 13 128 allocate al,bl (row) 0.2 MB dimensions 493 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 493 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)) : 0.020 5991.158 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 3994.105 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.00000 0.00000 43 MATRIX SIZE 493 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -2.9133674 -0.8066114 -0.7468010 -0.7468010 -0.3193335 0.5299197 0.5299197 0.5686353 0.6150103 0.6823239 0.6933293 0.6994538 0.6994538 0.7087376 0.7954616 0.7954616 1.1356992 1.2361953 1.3481938 1.3481938 1.4036090 1.4235358 1.9163380 1.9163380 2.2301262 2.2301262 2.3332589 2.3706050 2.8004121 2.9288906 3.0528452 3.1713466 3.2928675 3.2928675 3.3889613 3.5221194 3.6066107 3.6066107 3.6209384 3.6209384 3.6372012 4.0107232 4.0462113 4.3679927 4.4404606 4.6521465 4.7778462 4.7778462 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 521 allocate HS 2.1 MB allocate Z 6.0 MB allocate spanel 0.5 MB dimensions 521 128 allocate hpanel 0.5 MB dimensions 521 128 allocate spanelus 0.5 MB dimensions 521 128 allocate slen 0.5 MB dimensions 521 128 allocate x2 0.5 MB dimensions 521 128 allocate legendre 6.6 MB dimensions 521 13 128 allocate al,bl (row) 0.2 MB dimensions 521 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 521 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 4714.025 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7071.038 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3771.220 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.16667 0.00000 44 MATRIX SIZE 521 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9179181 -0.7623298 -0.7214805 -0.7129602 -0.2822356 0.4002851 0.4794597 0.5035431 0.6438508 0.6975477 0.7018423 0.7157063 0.7409303 0.7615664 0.7669359 0.8643402 0.9402227 0.9925952 1.0287611 1.1492940 1.2763025 1.7181387 2.0617784 2.2289744 2.3729970 2.5461194 2.5870861 2.6322722 2.6483859 2.8097110 2.8663434 3.1976258 3.2152117 3.3450621 3.6361055 3.6669670 3.7235953 3.9034990 3.9683234 4.0328640 4.0686066 4.0845171 4.1469762 4.2351371 4.3513646 4.3644265 4.4407435 4.5041384 4.5981312 4.5997408 4.6435189 4.7934783 4.8567797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 516 128 allocate hpanel 0.5 MB dimensions 516 128 allocate spanelus 0.5 MB dimensions 516 128 allocate slen 0.5 MB dimensions 516 128 allocate x2 0.5 MB dimensions 516 128 allocate legendre 6.6 MB dimensions 516 13 128 allocate al,bl (row) 0.2 MB dimensions 516 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 516 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 4579.603 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13738.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3663.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.41667 0.25000 -0.08333 45 MATRIX SIZE 516 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9167945 -0.7874651 -0.7280640 -0.7148319 -0.2520934 0.3716621 0.4611001 0.4986626 0.6475156 0.6890205 0.6937555 0.7148457 0.7252552 0.7387347 0.7503023 0.8909655 1.0120849 1.0384652 1.0962755 1.2306378 1.3557639 1.8200011 1.8870784 2.1175677 2.2727453 2.4609080 2.5179870 2.5835631 2.6263001 2.7645237 2.8818708 3.2163115 3.3127145 3.4817881 3.5346336 3.6260664 3.6958503 3.7596344 3.8772292 3.9474495 3.9950003 4.0484805 4.0863116 4.1990965 4.3783327 4.4720720 4.5162280 4.5781592 4.6886875 4.7177778 4.7731415 4.9003086 4.9668242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 519 allocate HS 2.1 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 519 128 allocate hpanel 0.5 MB dimensions 519 128 allocate spanelus 0.5 MB dimensions 519 128 allocate slen 0.5 MB dimensions 519 128 allocate x2 0.5 MB dimensions 519 128 allocate legendre 6.6 MB dimensions 519 13 128 allocate al,bl (row) 0.2 MB dimensions 519 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 519 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)) : 0.020 6989.918 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3727.956 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.33333 -0.16667 46 MATRIX SIZE 519 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9156654 -0.8108209 -0.7321362 -0.7181240 -0.2253943 0.3474381 0.4480486 0.4852489 0.6563004 0.6824531 0.6864801 0.7139486 0.7146270 0.7244267 0.7351104 0.9285730 1.0759416 1.0995296 1.1593064 1.3353501 1.4282101 1.7035357 1.9107871 2.0260384 2.1668741 2.3596117 2.4593899 2.5198701 2.6744678 2.7885188 2.9183722 3.1777884 3.2389980 3.3777829 3.4347961 3.6411349 3.6999355 3.7591228 3.8396553 3.8984386 3.9611141 3.9952539 4.0965437 4.1579842 4.3745240 4.5110030 4.6001688 4.7168370 4.8299583 4.8693309 4.9167900 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 512 128 allocate hpanel 0.5 MB dimensions 512 128 allocate spanelus 0.5 MB dimensions 512 128 allocate slen 0.5 MB dimensions 512 128 allocate x2 0.5 MB dimensions 512 128 allocate legendre 6.5 MB dimensions 512 13 128 allocate al,bl (row) 0.2 MB dimensions 512 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 512 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)) : 0.010 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13421.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3579.139 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.58333 0.41667 -0.25000 47 MATRIX SIZE 512 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9148353 -0.8268102 -0.7339144 -0.7214500 -0.2076113 0.3304741 0.4445956 0.4694403 0.6661718 0.6780146 0.6812534 0.7082296 0.7129626 0.7178986 0.7262883 0.9771191 1.0804022 1.1545940 1.2417732 1.4401314 1.4874399 1.5821694 1.8328909 1.9425758 2.1781814 2.3414397 2.4166375 2.4645466 2.7500274 2.8449067 2.9561127 3.0834954 3.1120442 3.2002549 3.3650176 3.6418906 3.7194900 3.7867189 3.8324389 3.8487647 3.9272540 4.0430639 4.0899638 4.1940903 4.3430546 4.5358861 4.6862992 4.8192932 4.9334654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 507 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)) : 0.010 4344.128 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13032.384 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3475.302 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.50000 -0.33333 48 MATRIX SIZE 507 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9145308 -0.8324505 -0.7342694 -0.7229266 -0.2014277 0.3242924 0.4470552 0.4600802 0.6712679 0.6757106 0.6791825 0.7064672 0.7118001 0.7161436 0.7240201 1.0171121 1.0549617 1.1747413 1.2952822 1.4831726 1.5191328 1.5276513 1.8094590 1.8568211 2.1923085 2.3693928 2.4124345 2.4393824 2.7923227 2.8908045 2.9799683 3.0023901 3.0319299 3.1386936 3.3421676 3.6532233 3.7410857 3.7671635 3.8068112 3.8493180 3.8972615 4.0706586 4.0801958 4.2661925 4.3115258 4.5381579 4.7501921 4.8543866 4.9467864 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 514 128 allocate hpanel 0.5 MB dimensions 514 128 allocate spanelus 0.5 MB dimensions 514 128 allocate slen 0.5 MB dimensions 514 128 allocate x2 0.5 MB dimensions 514 128 allocate legendre 6.5 MB dimensions 514 13 128 allocate al,bl (row) 0.2 MB dimensions 514 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 514 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)) : 0.020 6789.837 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4526.558 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.16667 0.00000 49 MATRIX SIZE 514 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9163938 -0.7847082 -0.7316289 -0.7230754 -0.2628485 0.3874814 0.4856421 0.5089449 0.6410777 0.6907169 0.6956047 0.7067435 0.7168422 0.7451000 0.7664711 0.8342320 1.0024317 1.1083995 1.1305115 1.1914235 1.3865121 1.8647599 1.8671216 2.0822718 2.1385524 2.4971374 2.5518303 2.6033944 2.6203716 2.7020348 2.8899809 3.2986494 3.3369933 3.4449624 3.5222322 3.5788136 3.6761389 3.6916517 3.8468963 3.8989487 3.9177198 4.0722404 4.1672413 4.2496302 4.4363495 4.4380374 4.5136875 4.5982092 4.6369393 4.7102115 4.8315669 4.8986905 4.9585308 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 516 128 allocate hpanel 0.5 MB dimensions 516 128 allocate spanelus 0.5 MB dimensions 516 128 allocate slen 0.5 MB dimensions 516 128 allocate x2 0.5 MB dimensions 516 128 allocate legendre 6.6 MB dimensions 516 13 128 allocate al,bl (row) 0.2 MB dimensions 516 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 516 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)) : 0.020 6869.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3663.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.58333 0.25000 -0.08333 50 MATRIX SIZE 516 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9153785 -0.8009710 -0.7391979 -0.7262301 -0.2489702 0.3872552 0.4710265 0.5054847 0.6479551 0.6847474 0.6910688 0.7061907 0.7086727 0.7284153 0.7514550 0.8601065 1.0676097 1.1563413 1.1742827 1.2838026 1.4392678 1.6996025 1.9165372 2.0243854 2.1402424 2.4078600 2.4803913 2.5185057 2.6418688 2.7255388 2.8678662 3.2689568 3.3360211 3.3675828 3.4526310 3.6055749 3.6379338 3.6693634 3.7603362 3.8707274 3.9397366 4.0166443 4.1463820 4.2627200 4.4023964 4.5468361 4.5963160 4.6464723 4.7792744 4.8260139 4.9461061 4.9996127 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 513 128 allocate hpanel 0.5 MB dimensions 513 128 allocate spanelus 0.5 MB dimensions 513 128 allocate slen 0.5 MB dimensions 513 128 allocate x2 0.5 MB dimensions 513 128 allocate legendre 6.5 MB dimensions 513 13 128 allocate al,bl (row) 0.2 MB dimensions 513 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 513 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 4500.190 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13500.570 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3600.152 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 -0.16667 51 MATRIX SIZE 513 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9145490 -0.8135355 -0.7450184 -0.7295181 -0.2361813 0.3797744 0.4682185 0.4943794 0.6591705 0.6803482 0.6866497 0.7023726 0.7088700 0.7186122 0.7377277 0.8990230 1.0956064 1.2047781 1.2172377 1.3865989 1.4967389 1.5641358 1.8520023 1.9968930 2.2264382 2.3189162 2.4152888 2.4305567 2.7086387 2.8074882 2.8873938 3.1286137 3.2010548 3.2479888 3.3181715 3.5845756 3.6491970 3.7255221 3.8290240 3.9123023 3.9656885 4.0058095 4.1345265 4.2513332 4.3724192 4.5277420 4.6889928 4.7983985 4.8850498 4.9702286 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 509 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)) : 0.010 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6593.611 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4395.741 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.41667 -0.25000 52 MATRIX SIZE 509 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9141307 -0.8195019 -0.7499754 -0.7298330 -0.2265758 0.3666384 0.4697813 0.4877950 0.6687393 0.6771791 0.6834667 0.7013763 0.7103974 0.7150186 0.7281570 0.9552288 1.0541876 1.2145025 1.2863474 1.4393015 1.4864677 1.5629335 1.8402316 1.9106065 2.2318470 2.3312701 2.3697702 2.4309766 2.7602457 2.8774349 2.9027586 3.0220880 3.0868345 3.1603578 3.2614462 3.5649871 3.6584772 3.7417491 3.8541937 3.8959559 3.9346329 4.1330265 4.1731719 4.2437176 4.3437539 4.5118047 4.7029839 4.9180860 4.9899753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 513 128 allocate hpanel 0.5 MB dimensions 513 128 allocate spanelus 0.5 MB dimensions 513 128 allocate slen 0.5 MB dimensions 513 128 allocate x2 0.5 MB dimensions 513 128 allocate legendre 6.5 MB dimensions 513 13 128 allocate al,bl (row) 0.2 MB dimensions 513 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 513 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)) : 0.020 6750.285 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4500.190 Mflops Seclr4(Backtransform (CPU)) : 0.010 322.382 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.50000 -0.33333 53 MATRIX SIZE 513 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9142389 -0.8181507 -0.7525633 -0.7267255 -0.2222215 0.3569948 0.4579737 0.4982361 0.6713723 0.6751690 0.6829856 0.7030061 0.7122631 0.7160960 0.7245285 0.9961188 1.0220651 1.1857645 1.2506295 1.4642808 1.5072852 1.5697104 1.8460670 1.9290040 2.2345747 2.3244834 2.3720558 2.4202265 2.6885693 2.8495670 2.9731742 3.0128077 3.1209749 3.2204345 3.2525436 3.5731115 3.6673723 3.7660526 3.8183157 3.8548231 3.9291107 4.1337779 4.1692875 4.2434945 4.3933797 4.5073341 4.6971908 4.8902936 4.9547256 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 514 128 allocate hpanel 0.5 MB dimensions 514 128 allocate spanelus 0.5 MB dimensions 514 128 allocate slen 0.5 MB dimensions 514 128 allocate x2 0.5 MB dimensions 514 128 allocate legendre 6.5 MB dimensions 514 13 128 allocate al,bl (row) 0.2 MB dimensions 514 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 514 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 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13579.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3621.246 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.58333 -0.41667 54 MATRIX SIZE 514 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9148440 -0.8107439 -0.7500794 -0.7218870 -0.2250231 0.3546624 0.4492300 0.5070971 0.6625319 0.6790912 0.6855271 0.7072398 0.7128684 0.7217758 0.7282138 0.9496920 1.0655055 1.1327460 1.1779972 1.4268531 1.4888216 1.5981137 1.8909238 2.0437187 2.2155391 2.3177335 2.3873135 2.4446349 2.6197077 2.7555512 2.9467467 3.1536001 3.2629812 3.2883244 3.3998901 3.5997375 3.6707236 3.7425665 3.7747171 3.8660826 3.8937564 3.9990233 4.1656037 4.2682375 4.4514885 4.5102524 4.6678541 4.7319917 4.8236526 4.9094022 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 515 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 515 128 allocate hpanel 0.5 MB dimensions 515 128 allocate spanelus 0.5 MB dimensions 515 128 allocate slen 0.5 MB dimensions 515 128 allocate x2 0.5 MB dimensions 515 128 allocate legendre 6.5 MB dimensions 515 13 128 allocate al,bl (row) 0.2 MB dimensions 515 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 515 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)) : 0.010 4553.029 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6829.544 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4553.029 Mflops Seclr4(Backtransform (CPU)) : 0.010 338.162 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 -0.50000 55 MATRIX SIZE 515 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9157805 -0.7997844 -0.7412354 -0.7173550 -0.2356576 0.3596102 0.4501752 0.5078335 0.6531015 0.6836015 0.6895856 0.7129121 0.7148445 0.7314355 0.7369780 0.9157885 1.0445192 1.0796124 1.1453690 1.3198323 1.4231964 1.7203842 1.9047590 2.1351105 2.1640513 2.4025860 2.4375343 2.5148917 2.6140209 2.6919131 2.9032484 3.2778218 3.3282883 3.4334165 3.5455329 3.6375126 3.6437706 3.6639611 3.7706667 3.8476981 3.9374533 3.9855217 4.1357245 4.2493561 4.4407529 4.5063973 4.5766115 4.6835837 4.7048336 4.7911257 4.9518023 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 508 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)) : 0.010 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13109.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3495.907 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.16667 0.00000 56 MATRIX SIZE 508 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9148733 -0.7980238 -0.7415233 -0.7353378 -0.2734206 0.4356707 0.4979189 0.5168207 0.6367245 0.6866382 0.6947843 0.6992265 0.7025488 0.7275068 0.7690281 0.8179153 1.0685343 1.2076112 1.2265264 1.2460329 1.4393601 1.6728501 1.9228144 1.9802853 2.0931619 2.4104972 2.4221438 2.5659512 2.6675738 2.6948833 2.9571882 3.2781780 3.3353422 3.3691086 3.4110111 3.5331634 3.6005022 3.6343848 3.7520456 3.8293489 3.8727407 4.0277018 4.1141940 4.3678615 4.4386614 4.4953948 4.6761358 4.6766520 4.7032974 4.8080344 4.9528678 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 507 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)) : 0.020 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3475.302 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.25000 -0.08333 57 MATRIX SIZE 507 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9141567 -0.8035407 -0.7510399 -0.7389161 -0.2683669 0.4391297 0.4986634 0.5142259 0.6470435 0.6825410 0.6920785 0.6970875 0.7038072 0.7177353 0.7541812 0.8415453 1.1179286 1.2051828 1.2652825 1.3270619 1.4814316 1.5588106 1.8739526 1.9570967 2.2248155 2.3228068 2.3457360 2.5744209 2.6086058 2.7997792 2.9218099 3.1385061 3.2596629 3.3036569 3.3216805 3.4900944 3.6117464 3.6449406 3.7913632 3.8352470 3.9657934 4.0004620 4.1297483 4.3056103 4.4793719 4.6242567 4.6327789 4.7657491 4.8771602 4.9221753 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 510 128 allocate hpanel 0.5 MB dimensions 510 128 allocate spanelus 0.5 MB dimensions 510 128 allocate slen 0.5 MB dimensions 510 128 allocate x2 0.5 MB dimensions 510 128 allocate legendre 6.5 MB dimensions 510 13 128 allocate al,bl (row) 0.2 MB dimensions 510 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 510 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)) : 0.010 4421.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13265.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3537.360 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.33333 -0.16667 58 MATRIX SIZE 510 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9137360 -0.8042244 -0.7634214 -0.7385234 -0.2572524 0.4172704 0.4982768 0.5182540 0.6602295 0.6797731 0.6886943 0.6976635 0.7063863 0.7129382 0.7400617 0.8809239 1.0944483 1.2432170 1.2727002 1.3903173 1.4412439 1.6023004 1.8591448 1.9195755 2.2528048 2.2819372 2.3189002 2.5277602 2.6942880 2.8261505 2.9248216 3.0543967 3.1583712 3.1950012 3.2437904 3.4274895 3.5933125 3.7002074 3.8047243 3.9202547 3.9847266 4.0703569 4.2026816 4.2697816 4.4743658 4.5855640 4.7525668 4.9103830 4.9672895 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 512 128 allocate hpanel 0.5 MB dimensions 512 128 allocate spanelus 0.5 MB dimensions 512 128 allocate slen 0.5 MB dimensions 512 128 allocate x2 0.5 MB dimensions 512 128 allocate legendre 6.5 MB dimensions 512 13 128 allocate al,bl (row) 0.2 MB dimensions 512 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 512 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)) : 0.010 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13421.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3579.139 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.41667 -0.25000 59 MATRIX SIZE 512 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9137271 -0.8026695 -0.7719392 -0.7342644 -0.2436074 0.3918401 0.4806209 0.5266938 0.6697081 0.6769754 0.6859687 0.6991905 0.7096361 0.7130862 0.7293050 0.9425868 1.0357267 1.2366746 1.2505922 1.4044674 1.4744651 1.6795888 1.8181096 1.9269942 2.2481698 2.2638918 2.3040119 2.5399289 2.6602649 2.8497373 2.9130294 3.0397542 3.1401519 3.1963164 3.2069038 3.4394327 3.5855694 3.7344622 3.7728163 3.9143151 3.9617601 4.1503025 4.2015902 4.3797155 4.4861504 4.5851994 4.6937078 4.8832751 4.9386369 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 516 128 allocate hpanel 0.5 MB dimensions 516 128 allocate spanelus 0.5 MB dimensions 516 128 allocate slen 0.5 MB dimensions 516 128 allocate x2 0.5 MB dimensions 516 128 allocate legendre 6.6 MB dimensions 516 13 128 allocate al,bl (row) 0.2 MB dimensions 516 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 516 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 4579.603 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6869.405 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4579.603 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.50000 -0.33333 60 MATRIX SIZE 516 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9141334 -0.8061314 -0.7662236 -0.7279824 -0.2316532 0.3702011 0.4617535 0.5225944 0.6707411 0.6752690 0.6849926 0.7019891 0.7124913 0.7170654 0.7246713 0.9862573 1.0147194 1.1838442 1.2009754 1.4603019 1.5041308 1.6155917 1.8424326 1.9928029 2.2641044 2.2944282 2.3027975 2.4778883 2.5774807 2.8285904 2.9991005 3.0031184 3.2123262 3.2365215 3.3002662 3.5158355 3.5856431 3.7628254 3.7729590 3.8741399 3.9064804 4.0839480 4.2109079 4.3749683 4.5096173 4.6234296 4.6656905 4.7011715 4.8139713 4.9890867 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 506 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 4318.474 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6477.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4318.474 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.16667 0.00000 61 MATRIX SIZE 506 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9137629 -0.8025550 -0.7486117 -0.7460911 -0.2955168 0.4910061 0.5236722 0.5301072 0.6322890 0.6832914 0.6930382 0.6970590 0.7005639 0.7138539 0.7718117 0.8124396 1.1311931 1.2362002 1.2778775 1.3164502 1.4489561 1.5271490 1.8889856 1.9231103 2.2564728 2.2800982 2.2900435 2.4888359 2.7266702 2.8789969 3.0218714 3.0295284 3.2907379 3.3099140 3.3836547 3.5010141 3.5828342 3.6021448 3.6796392 3.7230979 3.9029373 4.0014205 4.0838330 4.3893547 4.4919302 4.5460454 4.7135473 4.8015939 4.9011609 4.9870811 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 508 128 allocate hpanel 0.5 MB dimensions 508 128 allocate spanelus 0.5 MB dimensions 508 128 allocate slen 0.5 MB dimensions 508 128 allocate x2 0.5 MB dimensions 508 128 allocate legendre 6.4 MB dimensions 508 13 128 allocate al,bl (row) 0.2 MB dimensions 508 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 508 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)) : 0.010 4369.884 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13109.651 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3495.907 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.25000 -0.08333 62 MATRIX SIZE 508 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9134533 -0.7989307 -0.7624826 -0.7462615 -0.2862188 0.4648428 0.5185447 0.5475906 0.6460270 0.6812381 0.6918193 0.6975033 0.7029741 0.7100948 0.7561147 0.8339843 1.1527600 1.2027688 1.3227188 1.3389202 1.4093519 1.5814624 1.8649353 1.9262181 2.2194960 2.2362385 2.3398385 2.5636567 2.6839008 2.8845255 2.9619461 2.9931167 3.1885398 3.2609955 3.2963051 3.4582301 3.5456780 3.6495473 3.7004994 3.8052707 3.9938822 4.0299103 4.1337868 4.3246216 4.5000597 4.6691166 4.7727606 4.9156728 4.9727365 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 512 128 allocate hpanel 0.5 MB dimensions 512 128 allocate spanelus 0.5 MB dimensions 512 128 allocate slen 0.5 MB dimensions 512 128 allocate x2 0.5 MB dimensions 512 128 allocate legendre 6.5 MB dimensions 512 13 128 allocate al,bl (row) 0.2 MB dimensions 512 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 512 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)) : 0.010 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13421.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3579.139 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 -0.16667 63 MATRIX SIZE 512 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9134394 -0.7892362 -0.7817249 -0.7415289 -0.2669173 0.4293807 0.5033108 0.5459654 0.6604963 0.6797279 0.6895945 0.6979496 0.7059700 0.7101480 0.7410006 0.8751149 1.0914871 1.2418771 1.2905019 1.3593140 1.4270147 1.6819671 1.8158523 1.9329912 2.1998335 2.2411229 2.3321597 2.6335154 2.6730788 2.7717506 2.9633012 3.0391895 3.1083621 3.2051006 3.2340566 3.4387775 3.5235230 3.6902147 3.7134665 3.9140682 4.0017913 4.0890211 4.2603662 4.2956844 4.4880357 4.7418177 4.7912571 4.9111565 4.9944999 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 505 128 allocate hpanel 0.5 MB dimensions 505 128 allocate spanelus 0.5 MB dimensions 505 128 allocate slen 0.5 MB dimensions 505 128 allocate x2 0.5 MB dimensions 505 128 allocate legendre 6.4 MB dimensions 505 13 128 allocate al,bl (row) 0.2 MB dimensions 505 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 505 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 4292.921 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 12878.762 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3434.337 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.16667 0.00000 64 MATRIX SIZE 505 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9133570 -0.8029312 -0.7511744 -0.7506617 -0.3057872 0.5003109 0.5263359 0.5635078 0.6303640 0.6818580 0.6928446 0.6986816 0.7008903 0.7086947 0.7729233 0.8114981 1.1655442 1.2312205 1.2840856 1.3488569 1.4083386 1.5118800 1.8901925 1.9268864 2.2085919 2.2200990 2.3489049 2.4616103 2.8299035 2.8305603 3.0112941 3.0495556 3.2366512 3.3026719 3.3471418 3.5062125 3.5635480 3.6006081 3.6337458 3.6711004 3.9177211 3.9922784 4.0744271 4.3544921 4.4824858 4.6509139 4.7705905 4.8872979 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 506 128 allocate hpanel 0.5 MB dimensions 506 128 allocate spanelus 0.5 MB dimensions 506 128 allocate slen 0.5 MB dimensions 506 128 allocate x2 0.5 MB dimensions 506 128 allocate legendre 6.4 MB dimensions 506 13 128 allocate al,bl (row) 0.2 MB dimensions 506 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 506 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)) : 0.020 6477.711 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4318.474 Mflops Seclr4(Backtransform (CPU)) : 0.010 326.446 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 0.00000 65 MATRIX SIZE 506 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9145550 -0.8045408 -0.7521858 -0.7308708 -0.2463939 0.3937334 0.4712689 0.5157393 0.6553195 0.6809276 0.6899669 0.7004560 0.7085637 0.7214833 0.7399316 0.8873815 1.0822530 1.1770845 1.2048095 1.3754917 1.4947034 1.5883670 1.8862640 2.0049377 2.1985475 2.3539868 2.3805138 2.5039742 2.6331524 2.7779611 2.8272372 3.1864806 3.2521098 3.3488604 3.3898351 3.5589689 3.5827814 3.6822002 3.7600052 3.8542489 3.9813255 3.9953245 4.2178857 4.2253716 4.5077750 4.5912873 4.6837537 4.7015980 4.7632364 4.9629030 4.9636896 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 514 128 allocate hpanel 0.5 MB dimensions 514 128 allocate spanelus 0.5 MB dimensions 514 128 allocate slen 0.5 MB dimensions 514 128 allocate x2 0.5 MB dimensions 514 128 allocate legendre 6.5 MB dimensions 514 13 128 allocate al,bl (row) 0.2 MB dimensions 514 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 514 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 4526.558 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13579.674 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3621.246 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.75000 0.41667 -0.08333 66 MATRIX SIZE 514 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9139494 -0.8055457 -0.7611086 -0.7366285 -0.2441424 0.3912435 0.4856030 0.5165121 0.6651424 0.6772470 0.6887010 0.6975346 0.7108399 0.7152188 0.7312439 0.9259984 1.0463593 1.2144600 1.2494419 1.4233768 1.4810035 1.6053793 1.8381517 1.9547569 2.2676012 2.2913768 2.3216237 2.4962320 2.6730458 2.8221877 2.8985019 3.0397172 3.1846464 3.2078654 3.2734060 3.4919284 3.5493471 3.7503777 3.8306020 3.9020107 3.9809518 4.0733482 4.1800842 4.2843664 4.5261069 4.5767042 4.7071530 4.8137300 4.9001634 4.9654572 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 507 128 allocate hpanel 0.5 MB dimensions 507 128 allocate spanelus 0.5 MB dimensions 507 128 allocate slen 0.5 MB dimensions 507 128 allocate x2 0.5 MB dimensions 507 128 allocate legendre 6.4 MB dimensions 507 13 128 allocate al,bl (row) 0.2 MB dimensions 507 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 507 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)) : 0.020 6516.192 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4344.128 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.50000 -0.16667 67 MATRIX SIZE 507 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9137271 -0.8055603 -0.7642066 -0.7392886 -0.2432430 0.3888614 0.4974722 0.5117710 0.6721204 0.6732765 0.6881125 0.6970266 0.7124998 0.7128417 0.7272726 0.9810811 0.9811831 1.2609431 1.2662838 1.3886444 1.4868556 1.6401030 1.8473199 1.9008720 2.2477421 2.2860403 2.3049504 2.5271357 2.7334358 2.8364889 2.9106982 2.9757121 3.1631141 3.1691888 3.1810328 3.4602513 3.5347397 3.7718728 3.8729744 3.9177749 3.9765728 4.1004732 4.2031759 4.3267044 4.4892734 4.5525687 4.6942121 4.9665172 4.9814866 4.9950515 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 510 128 allocate hpanel 0.5 MB dimensions 510 128 allocate spanelus 0.5 MB dimensions 510 128 allocate slen 0.5 MB dimensions 510 128 allocate x2 0.5 MB dimensions 510 128 allocate legendre 6.5 MB dimensions 510 13 128 allocate al,bl (row) 0.2 MB dimensions 510 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 510 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)) : 0.020 6632.550 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4421.700 Mflops Seclr4(Backtransform (CPU)) : 0.010 318.622 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.33333 0.00000 68 MATRIX SIZE 510 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9136621 -0.7990304 -0.7600040 -0.7477864 -0.2676679 0.4299445 0.5194707 0.5231359 0.6557823 0.6796370 0.6935799 0.6939358 0.7066540 0.7127828 0.7425150 0.8712809 1.0920093 1.1970385 1.3087618 1.3790114 1.4427021 1.6048979 1.8377569 1.9389321 2.2565914 2.2742041 2.3106446 2.6088242 2.6399927 2.8253835 2.8907973 3.0368102 3.1730369 3.2166177 3.2928548 3.5078652 3.5172719 3.7052697 3.7576397 3.8232965 4.0234419 4.0766433 4.2119304 4.2517411 4.5561832 4.6415890 4.7166660 4.8778814 4.9087217 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 512 128 allocate hpanel 0.5 MB dimensions 512 128 allocate spanelus 0.5 MB dimensions 512 128 allocate slen 0.5 MB dimensions 512 128 allocate x2 0.5 MB dimensions 512 128 allocate legendre 6.5 MB dimensions 512 13 128 allocate al,bl (row) 0.2 MB dimensions 512 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 512 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)) : 0.010 4473.924 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13421.773 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3579.139 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.91667 0.41667 -0.08333 69 MATRIX SIZE 512 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9134359 -0.7910350 -0.7724890 -0.7508597 -0.2614114 0.4136481 0.5213947 0.5339541 0.6658112 0.6765120 0.6920916 0.6952926 0.7100622 0.7103935 0.7331353 0.9136987 1.0278151 1.2288708 1.3226873 1.3538068 1.4651180 1.6807114 1.7973775 1.9342419 2.2155213 2.2556316 2.3141414 2.6371148 2.7125880 2.8189951 2.8700556 3.0012524 3.0885038 3.1342485 3.2822107 3.4582305 3.4728098 3.7410731 3.7902189 3.8313154 4.0692383 4.1438277 4.2165075 4.3463593 4.5430750 4.6195058 4.7678386 4.9221998 4.9641211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 516 128 allocate hpanel 0.5 MB dimensions 516 128 allocate spanelus 0.5 MB dimensions 516 128 allocate slen 0.5 MB dimensions 516 128 allocate x2 0.5 MB dimensions 516 128 allocate legendre 6.6 MB dimensions 516 13 128 allocate al,bl (row) 0.2 MB dimensions 516 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 516 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 4579.603 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13738.810 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3663.683 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.50000 -0.16667 70 MATRIX SIZE 516 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9135411 -0.7928086 -0.7749467 -0.7454058 -0.2528129 0.4004968 0.5078688 0.5317862 0.6718147 0.6728499 0.6907860 0.6955567 0.7114557 0.7126902 0.7282554 0.9696200 0.9751164 1.2299479 1.2982783 1.3687249 1.4833601 1.7127542 1.7701033 1.9407982 2.2311610 2.2766090 2.2886236 2.6279475 2.6490233 2.8350045 2.9166559 2.9812259 3.1189375 3.1346058 3.2469915 3.4747920 3.4756829 3.7450649 3.7903124 3.8914646 4.0570417 4.1497234 4.1614692 4.4439882 4.5139821 4.5790266 4.7596086 4.8868813 4.9319319 4.9767858 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 5.8 MB allocate spanel 0.5 MB dimensions 509 128 allocate hpanel 0.5 MB dimensions 509 128 allocate spanelus 0.5 MB dimensions 509 128 allocate slen 0.5 MB dimensions 509 128 allocate x2 0.5 MB dimensions 509 128 allocate legendre 6.5 MB dimensions 509 13 128 allocate al,bl (row) 0.2 MB dimensions 509 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 509 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)) : 0.010 4395.741 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.010 13187.223 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.050 3516.593 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 0.00000 71 MATRIX SIZE 509 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9133362 -0.7926608 -0.7628253 -0.7579777 -0.2774442 0.4407683 0.5261057 0.5504025 0.6558085 0.6792816 0.6927165 0.6966658 0.7064234 0.7086090 0.7433932 0.8663722 1.0906993 1.2034163 1.3493439 1.3501918 1.4225212 1.6317074 1.8252312 1.9414633 2.2016398 2.2198320 2.3489163 2.6340993 2.7252298 2.8484167 2.8969702 2.9312104 3.1372424 3.1682569 3.3220584 3.4752400 3.5130068 3.6885451 3.7287431 3.7586033 4.0329106 4.1453603 4.2173248 4.2829487 4.5698519 4.6671564 4.7180624 4.9837580 4.9967640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 5.9 MB allocate spanel 0.5 MB dimensions 513 128 allocate hpanel 0.5 MB dimensions 513 128 allocate spanelus 0.5 MB dimensions 513 128 allocate slen 0.5 MB dimensions 513 128 allocate x2 0.5 MB dimensions 513 128 allocate legendre 6.5 MB dimensions 513 13 128 allocate al,bl (row) 0.2 MB dimensions 513 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 513 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)) : 0.020 6750.285 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.040 4500.190 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.50000 0.00000 72 MATRIX SIZE 513 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9133258 -0.7780867 -0.7780867 -0.7614547 -0.2624537 0.4111536 0.5354890 0.5354890 0.6719039 0.6719039 0.6942614 0.6942614 0.7085662 0.7128668 0.7294013 0.9635004 0.9635004 1.2238953 1.3324642 1.3508636 1.4803299 1.7373783 1.7373783 1.9433152 2.1930733 2.2829971 2.2829971 2.7247687 2.7247687 2.7604098 2.9355170 2.9723512 2.9723512 3.0945683 3.3323862 3.4270944 3.4961561 3.7389933 3.7389933 3.8112736 4.1629010 4.1629010 4.2027496 4.4878764 4.4878764 4.6180978 4.6791946 4.9809230 4.9870752 4.9870752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 72 ===> TOTAL CPU TIME: 0.4 (INIT = 0.3 + K-POINTS = 0.1) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.3 + K-POINTS = 0.1) Maximum WALL clock time: 9.34502482414246 Maximum CPU time: 8.87000000000000