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 alloc Warp 0.7 MB 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 Matrix size 556 allocate HS 2.4 MB allocate Z 1.2 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 556 1 allocate phsc 0.0 MB dimensions 556 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 58 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5729.32 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2864.66 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 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 547 allocate HS 2.3 MB allocate Z 1.1 MB allocate spanel 0.5 MB dimensions 547 128 allocate hpanel 0.5 MB dimensions 547 128 allocate spanelus 0.5 MB dimensions 547 128 allocate slen 0.5 MB dimensions 547 128 allocate x2 0.5 MB dimensions 547 128 allocate legendre 6.9 MB dimensions 547 13 128 allocate al,bl (row) 0.2 MB dimensions 547 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 547 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 547 1 allocate phsc 0.0 MB dimensions 547 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 57 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 5455.58 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5455.58 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2727.79 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.05556 0.05556 -0.05556 2 MATRIX SIZE 547 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9197360 -0.7141348 -0.7086780 -0.7086780 -0.3462651 0.4919395 0.4988968 0.4988968 0.6463260 0.7199156 0.7199156 0.7228353 0.7943745 0.8146571 0.8146571 0.8332621 0.8721372 0.8721372 0.8796957 1.0705037 1.0705037 1.5432870 2.4709733 2.5313789 2.5313789 2.6693790 2.6693790 2.6938865 2.8432313 2.8432313 2.8446924 3.0087902 3.0240737 3.0240737 3.7763717 3.7763717 3.7885807 3.8335487 3.8335487 4.1629703 4.2890764 4.2991080 4.2991080 4.3299760 4.3299760 4.3578318 4.4781182 4.4891634 4.4891634 4.6405924 4.6935717 4.6935717 4.8103069 4.8103069 4.8476464 4.9892613 4.9892613 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 1.1 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 532 1 allocate phsc 0.0 MB dimensions 532 Time for alm (hns) : 0.0 Time 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 5018.96 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7528.44 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2867.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.11111 -0.11111 3 MATRIX SIZE 532 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9193096 -0.7296618 -0.7095414 -0.7095414 -0.3276652 0.4679229 0.4928961 0.4928961 0.6455855 0.7128933 0.7128933 0.7229800 0.7712912 0.7924259 0.7924259 0.8609667 0.8979724 0.8979724 0.9130987 1.1103650 1.1103650 1.5843970 2.3305983 2.4590967 2.4590967 2.6709417 2.6709417 2.6768162 2.8117977 2.8117977 2.8403721 3.0481856 3.0481856 3.1521799 3.7530209 3.7722015 3.7722015 3.8727450 3.8727450 4.1906012 4.2734478 4.2770563 4.2856023 4.2856023 4.3328921 4.3328921 4.4072213 4.4072213 4.4263632 4.5952855 4.6484408 4.6484408 4.8211773 4.9398763 4.9398763 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 1.1 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 532 1 allocate phsc 0.0 MB dimensions 532 Time for alm (hns) : 0.0 Time 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 5018.96 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5018.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2867.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.16667 -0.16667 4 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 514 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 514 1 allocate phsc 0.0 MB dimensions 514 Time for alm (hns) : 0.0 Time 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 4526.56 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4526.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3017.71 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.22222 -0.22222 5 MATRIX SIZE 514 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9178497 -0.7744206 -0.7124440 -0.7124440 -0.2719778 0.3987222 0.4721848 0.4721848 0.6472597 0.6964070 0.6964070 0.7234737 0.7375204 0.7497802 0.7497802 0.9325474 0.9750445 0.9750445 1.0000354 1.2282233 1.2282233 1.7286703 2.0588152 2.2362354 2.2362354 2.5309971 2.6272541 2.6272541 2.8163083 2.8163083 2.8813693 3.0610360 3.0610360 3.4803125 3.6636182 3.7439790 3.7439790 3.8361378 3.8936721 3.8936721 4.0750385 4.1847128 4.1847128 4.3735376 4.3735376 4.4084931 4.4088657 4.4088657 4.5795576 4.6373453 4.6608135 4.6608135 4.8454942 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 514 1 allocate phsc 0.0 MB dimensions 514 Time for alm (hns) : 0.0 Time 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 4526.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3017.71 Mflops Seclr4(Backtransform (CPU)) : 0.010 350.06 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.27778 -0.27778 6 MATRIX SIZE 514 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9169900 -0.7967222 -0.7141154 -0.7141154 -0.2428229 0.3631001 0.4600440 0.4600440 0.6513750 0.6894530 0.6894530 0.7237634 0.7280487 0.7345399 0.7345399 0.9615218 1.0213265 1.0213265 1.0563766 1.2950167 1.2950167 1.7943428 1.9699629 2.1125114 2.1125114 2.4464452 2.5932266 2.5932266 2.8346018 2.8346018 2.9068320 3.0635053 3.0635053 3.5566461 3.6236336 3.6985999 3.6985999 3.7082216 3.8679506 3.8679506 3.9972348 4.1318819 4.1318819 4.4030985 4.4030985 4.4655594 4.4655594 4.4978972 4.5647412 4.7471912 4.7471912 4.7616004 4.9291172 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 517 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 517 1 allocate phsc 0.0 MB dimensions 517 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4606.28 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6909.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2632.16 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.33333 -0.33333 7 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 511 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 511 1 allocate phsc 0.0 MB dimensions 511 Time for alm (hns) : 0.0 Time 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 4447.76 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6671.64 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2541.58 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.38889 -0.38889 8 MATRIX SIZE 511 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9155171 -0.8304226 -0.7169161 -0.7169161 -0.1962031 0.3063497 0.4396322 0.4396322 0.6632634 0.6797898 0.6797898 0.7166719 0.7166719 0.7187882 0.7242580 1.0071245 1.1102359 1.1102359 1.1690449 1.4265439 1.4265439 1.6871399 1.8868596 1.8868596 2.0842791 2.3207583 2.5270459 2.5270459 2.8692917 2.8692917 2.9283261 3.0815563 3.0815563 3.2730600 3.5669018 3.5944166 3.5944166 3.7921594 3.7967206 3.7967206 3.9753602 4.0517640 4.0517640 4.4553015 4.4553015 4.5031262 4.5962334 4.5962334 4.7208001 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 4369.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2913.26 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.44444 -0.44444 9 MATRIX SIZE 508 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.9150838 -0.8394975 -0.7177252 -0.7177252 -0.1829211 0.2902058 0.4337547 0.4337547 0.6676923 0.6772996 0.6772996 0.7127648 0.7127648 0.7172316 0.7244030 1.0220121 1.1402855 1.1402855 1.2092271 1.4809654 1.4809654 1.6295570 1.8040666 1.8040666 2.1357247 2.3154624 2.5053745 2.5053745 2.8800923 2.8800923 2.9018762 3.0916106 3.0916106 3.1936724 3.5522461 3.5601445 3.5601445 3.7642150 3.7710702 3.7710702 4.0263648 4.0302616 4.0302616 4.4694953 4.4694953 4.4885906 4.6436620 4.6436620 4.8196280 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 501 allocate HS 1.9 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 501 1 allocate phsc 0.0 MB dimensions 501 Time for alm (hns) : 0.0 Time 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 4191.72 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6287.58 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2794.48 Mflops Seclr4(Backtransform (CPU)) : 0.010 307.48 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.50000 -0.50000 10 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 1.1 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 540 1 allocate phsc 0.0 MB dimensions 540 Time for alm (hns) : 0.0 Time 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)) : 0.030 5248.80 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2999.31 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.11111 0.00000 0.00000 11 MATRIX SIZE 540 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9196868 -0.7143663 -0.7095901 -0.7095901 -0.3441709 0.4838646 0.5012153 0.5012153 0.6461559 0.7197790 0.7197790 0.7211683 0.7935206 0.8126188 0.8126188 0.8374366 0.8527504 0.8885467 0.8885467 1.0603020 1.0895702 1.5478340 2.4834231 2.4834231 2.5230182 2.6685589 2.6893035 2.6893035 2.7622730 2.9033424 2.9033424 2.9684162 2.9760961 3.0853363 3.7583103 3.7886442 3.7886442 3.8093750 3.8667673 4.1723171 4.2852403 4.2997620 4.2997620 4.3141740 4.3539635 4.3539635 4.4086109 4.4997661 4.4997661 4.6499705 4.7016405 4.7016405 4.7485200 4.7702469 4.8856915 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 535 allocate HS 2.2 MB allocate Z 1.1 MB allocate spanel 0.5 MB dimensions 535 128 allocate hpanel 0.5 MB dimensions 535 128 allocate spanelus 0.5 MB dimensions 535 128 allocate slen 0.5 MB dimensions 535 128 allocate x2 0.5 MB dimensions 535 128 allocate legendre 6.8 MB dimensions 535 13 128 allocate al,bl (row) 0.2 MB dimensions 535 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 535 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 535 1 allocate phsc 0.0 MB dimensions 535 Time for alm (hns) : 0.0 Time 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 5104.35 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 5104.35 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2552.17 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.16667 0.05556 -0.05556 12 MATRIX SIZE 535 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9193534 -0.7259050 -0.7110250 -0.7100579 -0.3300214 0.4635906 0.4973523 0.4994114 0.6454079 0.7137912 0.7148152 0.7209628 0.7766182 0.7947797 0.7998624 0.8537675 0.8644475 0.9146050 0.9172206 1.0799913 1.1305533 1.5795692 2.3630927 2.4151825 2.5104322 2.6461315 2.6854209 2.6878010 2.7143726 2.8892564 2.9035319 2.9788478 3.0594351 3.1501662 3.7441464 3.7674842 3.7685614 3.8396221 3.9167005 4.2095614 4.2547780 4.2781531 4.2972365 4.3058890 4.3081182 4.3527459 4.3866022 4.4014202 4.4406175 4.6278462 4.6449057 4.6500494 4.8094154 4.8903872 4.9301409 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 529 allocate HS 2.1 MB allocate Z 1.1 MB allocate spanel 0.5 MB dimensions 529 128 allocate hpanel 0.5 MB dimensions 529 128 allocate spanelus 0.5 MB dimensions 529 128 allocate slen 0.5 MB dimensions 529 128 allocate x2 0.5 MB dimensions 529 128 allocate legendre 6.7 MB dimensions 529 13 128 allocate al,bl (row) 0.2 MB dimensions 529 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 529 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 529 1 allocate phsc 0.0 MB dimensions 529 Time for alm (hns) : 0.0 Time 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 4934.53 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4934.53 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2819.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.11111 -0.11111 13 MATRIX SIZE 529 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9187751 -0.7449779 -0.7127993 -0.7106930 -0.3071992 0.4362602 0.4874079 0.4936458 0.6449374 0.7056436 0.7073408 0.7211527 0.7575121 0.7711406 0.7810457 0.8734951 0.9070171 0.9482309 0.9512095 1.1231588 1.1843186 1.6359354 2.2189798 2.3249834 2.4512095 2.6131125 2.6515707 2.6671589 2.6828603 2.8824518 2.8970274 2.9887997 3.1410621 3.2631196 3.7067129 3.7449011 3.7645731 3.8703346 3.9583655 4.1243984 4.1721944 4.2121454 4.2368426 4.2894805 4.2972293 4.3345024 4.4173579 4.4217496 4.4892213 4.5966580 4.6121605 4.6438590 4.9018091 4.9314468 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 519 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 519 1 allocate phsc 0.0 MB dimensions 519 Time for alm (hns) : 0.0 Time 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 4659.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4659.95 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2662.83 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.16667 -0.16667 14 MATRIX SIZE 519 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9180203 -0.7672420 -0.7146891 -0.7119151 -0.2799201 0.4049514 0.4746036 0.4845529 0.6459665 0.6976210 0.6995237 0.7213352 0.7419193 0.7507426 0.7614557 0.8993637 0.9612717 0.9875184 0.9888634 1.1805312 1.2446197 1.7110071 2.0823227 2.2179300 2.3436373 2.5468504 2.6342787 2.6371958 2.6701042 2.8963441 2.9073250 2.9843151 3.1651838 3.4232024 3.6578608 3.7117439 3.7567093 3.8720065 3.9202000 3.9702788 4.0967525 4.1484559 4.1941339 4.2629198 4.3391959 4.3744095 4.4634226 4.4870186 4.5846194 4.5858369 4.6296896 4.6744528 4.9166414 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 516 1 allocate phsc 0.0 MB dimensions 516 Time for alm (hns) : 0.0 Time 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 4579.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6869.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2616.92 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.22222 -0.22222 15 MATRIX SIZE 516 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9171789 -0.7894453 -0.7164619 -0.7135911 -0.2519062 0.3728842 0.4614679 0.4732496 0.6493377 0.6906121 0.6924207 0.7213752 0.7307175 0.7351677 0.7447003 0.9283399 1.0133265 1.0339825 1.0339881 1.2459144 1.3071708 1.7863628 1.9720224 2.1036883 2.2209441 2.4671096 2.5919899 2.6039233 2.7004768 2.9179916 2.9245282 2.9763421 3.1691296 3.5566232 3.6099293 3.6620492 3.7267260 3.7288756 3.8767220 3.9509624 4.0281563 4.0901773 4.1409411 4.2771231 4.3677867 4.4248893 4.5270666 4.5439623 4.6256564 4.6652974 4.7355059 4.7367053 4.9597912 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 519 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 519 1 allocate phsc 0.0 MB dimensions 519 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4659.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6989.92 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2329.97 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.27778 -0.27778 16 MATRIX SIZE 519 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9163521 -0.8092431 -0.7179064 -0.7155073 -0.2261036 0.3430544 0.4499143 0.4612073 0.6548425 0.6849266 0.6864207 0.7208412 0.7226205 0.7248900 0.7324567 0.9581519 1.0513399 1.0795418 1.0971895 1.3154840 1.3685766 1.7793034 1.9623340 1.9917566 2.1030833 2.3914785 2.5508137 2.5691812 2.7394333 2.9346920 2.9390726 2.9803412 3.1606535 3.4599915 3.5671570 3.6361912 3.6807565 3.7490483 3.8526288 3.9159104 3.9655309 4.0493643 4.0902365 4.3186613 4.3645437 4.5050413 4.5775953 4.5837305 4.6676993 4.7936020 4.8617273 4.8622686 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 515 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 515 1 allocate phsc 0.0 MB dimensions 515 Time for alm (hns) : 0.0 Time 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 4553.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6829.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2276.51 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.33333 -0.33333 17 MATRIX SIZE 515 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9156401 -0.8250227 -0.7188569 -0.7174268 -0.2048166 0.3181516 0.4412869 0.4499723 0.6611733 0.6806778 0.6817104 0.7160419 0.7182454 0.7199118 0.7261633 0.9868322 1.0831220 1.1197952 1.1613221 1.3860582 1.4258058 1.7002867 1.8907928 1.9556397 2.0763065 2.3346795 2.5158926 2.5356499 2.7812608 2.9302148 2.9493277 3.0024425 3.1417870 3.3061120 3.5319572 3.6052766 3.6331633 3.7886165 3.8323708 3.8789674 3.9532764 4.0235266 4.0509571 4.3573985 4.3651840 4.5729579 4.6221802 4.6243207 4.7218946 4.9526357 4.9861373 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 505 1 allocate phsc 0.0 MB dimensions 505 Time for alm (hns) : 0.0 Time 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 4292.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6439.38 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2861.95 Mflops Seclr4(Backtransform (CPU)) : 0.010 312.41 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.38889 -0.38889 18 MATRIX SIZE 505 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9151302 -0.8357224 -0.7192087 -0.7191203 -0.1898846 0.3004872 0.4364269 0.4409027 0.6665394 0.6779439 0.6784117 0.7120817 0.7142436 0.7176010 0.7246225 1.0110721 1.1071213 1.1474997 1.2160484 1.4519864 1.4748385 1.6305604 1.8115031 1.8645452 2.1338643 2.3167784 2.4923128 2.5079718 2.8195223 2.9169160 2.9362224 3.0322504 3.1180257 3.1974315 3.5057134 3.5946481 3.5954310 3.7702654 3.7965227 3.8492251 3.9861190 4.0207580 4.0252275 4.3525955 4.4045831 4.5844243 4.6668196 4.6888228 4.7881666 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2497.08 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.44444 -0.44444 19 MATRIX SIZE 508 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9148852 -0.8407071 -0.7203893 -0.7189271 -0.1826808 0.2918447 0.4350102 0.4357341 0.6694642 0.6766084 0.6767963 0.7107066 0.7118407 0.7167729 0.7242747 1.0251451 1.1214250 1.1559011 1.2476388 1.4970268 1.5041159 1.5919098 1.7738027 1.7994957 2.1527572 2.3325347 2.4839708 2.4913131 2.8407845 2.8952635 2.9211984 3.0639600 3.0906418 3.1560193 3.4885621 3.5754282 3.5983146 3.7557758 3.7726716 3.8329958 3.9895960 4.0130255 4.0385657 4.3470491 4.4321206 4.5763005 4.6947289 4.7273307 4.8401981 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 507 1 allocate phsc 0.0 MB dimensions 507 Time for alm (hns) : 0.0 Time 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)) : 0.030 4344.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2482.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.50000 -0.50000 20 MATRIX SIZE 507 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9149353 -0.8397024 -0.7210850 -0.7180474 -0.1839352 0.2931958 0.4329021 0.4392052 0.6689848 0.6766093 0.6772820 0.7116638 0.7117588 0.7169383 0.7241640 1.0240884 1.1255728 1.1423711 1.2425402 1.4888429 1.4969182 1.6003012 1.7939301 1.8021201 2.1499899 2.3272314 2.4893654 2.4910823 2.8486088 2.8653593 2.9437339 3.0619762 3.0931299 3.1701409 3.4829763 3.5759763 3.6061576 3.7600705 3.7795394 3.8327186 3.9951364 4.0141987 4.0312566 4.3349063 4.4476819 4.5573554 4.6960403 4.7283561 4.8252350 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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 6710.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.010 321.13 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.55556 -0.55556 21 MATRIX SIZE 512 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9152744 -0.8327676 -0.7211209 -0.7166703 -0.1935495 0.3044554 0.4347785 0.4464429 0.6652047 0.6784240 0.6794054 0.7137879 0.7152974 0.7182492 0.7242004 1.0094020 1.1103916 1.1174513 1.2039184 1.4348532 1.4596989 1.6501636 1.8461687 1.8844410 2.1174427 2.3171331 2.5028852 2.5123091 2.8292599 2.8486131 2.9821655 3.0451761 3.1150235 3.2348077 3.4940455 3.5942944 3.6191538 3.7847030 3.8108318 3.8467592 3.9845157 4.0213148 4.0279490 4.3109550 4.4520451 4.5312154 4.6650369 4.7026107 4.7549775 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6750.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2250.09 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.61111 -0.61111 22 MATRIX SIZE 513 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9158606 -0.8203022 -0.7204812 -0.7149522 -0.2106120 0.3245211 0.4404363 0.4566520 0.6593519 0.6817288 0.6831160 0.7180053 0.7204684 0.7225100 0.7249055 0.9870384 1.0671832 1.0955220 1.1466394 1.3676136 1.4062735 1.7252417 1.9218689 1.9942942 2.0499045 2.3502099 2.5294643 2.5439592 2.7899586 2.8343827 2.9894475 3.0502057 3.1278282 3.3596312 3.5237786 3.6259820 3.6452164 3.8075038 3.8335364 3.8701050 3.9549998 4.0499833 4.0532008 4.2755196 4.4445606 4.5047374 4.6092341 4.6396407 4.7030379 4.9191089 4.9383692 4.9623187 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 516 1 allocate phsc 0.0 MB dimensions 516 Time for alm (hns) : 0.0 Time 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 4579.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6869.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2616.92 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.66667 -0.66667 23 MATRIX SIZE 516 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9166218 -0.8030856 -0.7192229 -0.7130906 -0.2335941 0.3515459 0.4492694 0.4686344 0.6531204 0.6864145 0.6883058 0.7212860 0.7259486 0.7298960 0.7323054 0.9617397 1.0198488 1.0619283 1.0828315 1.2984968 1.3454204 1.7957667 1.9353381 2.0672163 2.1184720 2.4152291 2.5647751 2.5802925 2.7501474 2.8163336 2.9716756 3.0605416 3.1334688 3.5168812 3.5678204 3.6662420 3.6841036 3.7278519 3.8775780 3.8952562 3.9960404 4.0883333 4.0931721 4.2397068 4.4205451 4.4801300 4.5487680 4.5605782 4.6642915 4.7586540 4.8156047 4.8326152 4.9924228 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 518 allocate HS 2.0 MB allocate Z 1.0 MB allocate spanel 0.5 MB dimensions 518 128 allocate hpanel 0.5 MB dimensions 518 128 allocate spanelus 0.5 MB dimensions 518 128 allocate slen 0.5 MB dimensions 518 128 allocate x2 0.5 MB dimensions 518 128 allocate legendre 6.6 MB dimensions 518 13 128 allocate al,bl (row) 0.2 MB dimensions 518 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 518 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 518 1 allocate phsc 0.0 MB dimensions 518 Time for alm (hns) : 0.0 Time 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 4633.06 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2647.46 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.72222 -0.72222 24 MATRIX SIZE 518 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9174650 -0.7823644 -0.7174699 -0.7113049 -0.2604873 0.3831962 0.4602865 0.4808388 0.6482250 0.6924063 0.6948208 0.7218215 0.7344531 0.7416685 0.7460853 0.9356621 0.9736222 1.0136469 1.0278441 1.2315658 1.2812675 1.7643067 1.9919184 2.1688007 2.2496164 2.4938233 2.6040708 2.6168691 2.7122738 2.8017458 2.9516296 3.0629714 3.1344353 3.5236994 3.6195981 3.7070867 3.7215022 3.7700540 3.9126980 3.9231442 4.0622966 4.1332515 4.1456232 4.2234376 4.3781013 4.4499598 4.4885028 4.4986693 4.5601511 4.6897940 4.6994508 4.7456557 4.9116971 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 520 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 520 1 allocate phsc 0.0 MB dimensions 520 Time for alm (hns) : 0.0 Time 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 7030.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2343.47 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.77778 -0.77778 25 MATRIX SIZE 520 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9182883 -0.7600039 -0.7153941 -0.7098123 -0.2887542 0.4167299 0.4721787 0.4915018 0.6456361 0.6995769 0.7024039 0.7217958 0.7471494 0.7584876 0.7630729 0.9094097 0.9320863 0.9563022 0.9860682 1.1697044 1.2172953 1.6847538 2.1144481 2.2750726 2.3800439 2.5721316 2.6398524 2.6529556 2.6831604 2.7929605 2.9378994 3.0557196 3.1293710 3.3687400 3.6741584 3.7376817 3.7478009 3.9110753 3.9278612 3.9893676 4.1288299 4.1924561 4.1971951 4.2474888 4.3374527 4.3835420 4.4145847 4.4515397 4.5017332 4.5672189 4.6799074 4.7202465 4.8763239 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 528 allocate HS 2.1 MB allocate Z 1.1 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 528 1 allocate phsc 0.0 MB dimensions 528 Time for alm (hns) : 0.0 Time 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 4906.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7359.90 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2453.30 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.83333 -0.83333 26 MATRIX SIZE 528 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9189930 -0.7387034 -0.7131672 -0.7088013 -0.3151599 0.4489083 0.4834677 0.4988539 0.6451728 0.7075249 0.7104018 0.7217633 0.7643941 0.7793814 0.7811604 0.8818445 0.8981473 0.9108386 0.9463756 1.1170636 1.1572641 1.6149098 2.2530772 2.3692702 2.4953220 2.6354156 2.6357521 2.6885502 2.7054396 2.7910520 2.9390263 3.0287929 3.1123031 3.2077085 3.7273570 3.7546366 3.7575064 3.8848189 3.9245067 4.1853978 4.2018785 4.2336027 4.2691670 4.2894921 4.3116368 4.3198275 4.3796781 4.4098976 4.4599931 4.5099293 4.6661733 4.7400096 4.8808593 4.9046840 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 538 allocate HS 2.2 MB allocate Z 1.1 MB allocate spanel 0.5 MB dimensions 538 128 allocate hpanel 0.5 MB dimensions 538 128 allocate spanelus 0.5 MB dimensions 538 128 allocate slen 0.5 MB dimensions 538 128 allocate x2 0.5 MB dimensions 538 128 allocate legendre 6.8 MB dimensions 538 13 128 allocate al,bl (row) 0.2 MB dimensions 538 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 538 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 538 1 allocate phsc 0.0 MB dimensions 538 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 56 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.030 5190.70 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2595.35 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.88889 -0.88889 27 MATRIX SIZE 538 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9194953 -0.7221679 -0.7108293 -0.7084045 -0.3357159 0.4758111 0.4927472 0.5013513 0.6457881 0.7150792 0.7171055 0.7220745 0.7828689 0.7986437 0.8011918 0.8522325 0.8756942 0.8859258 0.9088635 1.0807968 1.1059652 1.5662473 2.3899094 2.4459064 2.5529315 2.6356908 2.6742458 2.7054590 2.7662903 2.8041910 2.9492924 2.9702749 3.0766209 3.0861829 3.7632361 3.7670499 3.7720717 3.8461464 3.8816279 4.1903588 4.2602793 4.2998029 4.3013349 4.3020676 4.3665374 4.3786957 4.3969674 4.4092583 4.4180415 4.5661992 4.6572102 4.7600381 4.8129286 4.8588929 4.9108025 4.9785376 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 528 allocate HS 2.1 MB allocate Z 1.1 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 528 1 allocate phsc 0.0 MB dimensions 528 Time for alm (hns) : 0.0 Time 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 4906.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4906.60 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3271.07 Mflops Seclr4(Backtransform (CPU)) : 0.010 376.36 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.00000 0.00000 28 MATRIX SIZE 528 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9191193 -0.7296638 -0.7130640 -0.7130640 -0.3218317 0.4452674 0.5022095 0.5022095 0.6445049 0.7126887 0.7126887 0.7167104 0.7684623 0.7999020 0.7999020 0.8322442 0.8650030 0.9415195 0.9415195 1.0747412 1.1697780 1.6008942 2.3592008 2.3592008 2.4199308 2.6387472 2.6811846 2.6882792 2.6882792 2.8999763 2.9861121 2.9861121 2.9953566 3.2224056 3.7269820 3.7522496 3.7522496 3.8276748 3.9800288 4.1741046 4.2559858 4.2663131 4.2706387 4.2840199 4.2840199 4.3760201 4.3760201 4.4269704 4.4269704 4.5336337 4.6730174 4.7369651 4.7369651 4.8493347 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 532 allocate HS 2.2 MB allocate Z 1.1 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 532 1 allocate phsc 0.0 MB dimensions 532 Time for alm (hns) : 0.0 Time 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)) : 0.030 5018.96 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2867.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.05556 -0.05556 29 MATRIX SIZE 532 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9186347 -0.7432933 -0.7154011 -0.7143756 -0.3051951 0.4236481 0.4985745 0.5009206 0.6435331 0.7062459 0.7075378 0.7158639 0.7545804 0.7809411 0.7907712 0.8365924 0.8947660 0.9740627 0.9743829 1.0979511 1.2195147 1.6470535 2.2347447 2.2857784 2.3995179 2.5894894 2.6512235 2.6693922 2.6804178 2.8642462 2.9385079 3.0203903 3.1325584 3.2883039 3.6926321 3.7191229 3.7466329 3.8419857 4.0428240 4.0656427 4.1844611 4.2226810 4.2286659 4.2382200 4.3051168 4.3608611 4.3866245 4.4661917 4.4751316 4.5369690 4.6490898 4.7164290 4.7937819 4.9815715 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 522 allocate HS 2.1 MB allocate Z 1.0 MB allocate spanel 0.5 MB dimensions 522 128 allocate hpanel 0.5 MB dimensions 522 128 allocate spanelus 0.5 MB dimensions 522 128 allocate slen 0.5 MB dimensions 522 128 allocate x2 0.5 MB dimensions 522 128 allocate legendre 6.6 MB dimensions 522 13 128 allocate al,bl (row) 0.2 MB dimensions 522 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 522 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 522 1 allocate phsc 0.0 MB dimensions 522 Time for alm (hns) : 0.0 Time 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 4741.22 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7111.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2709.27 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.11111 -0.11111 30 MATRIX SIZE 522 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9179570 -0.7623009 -0.7177462 -0.7153866 -0.2834936 0.4013189 0.4877930 0.4956591 0.6437247 0.6987024 0.7011828 0.7160040 0.7408350 0.7574973 0.7752669 0.8540511 0.9451469 1.0080514 1.0131050 1.1432076 1.2738780 1.7140287 2.0924473 2.1947615 2.3683591 2.5503733 2.6009301 2.6380364 2.6415216 2.8514523 2.9239925 3.0331147 3.2598581 3.3656560 3.6360537 3.6689444 3.7563954 3.8579687 3.9747184 4.0027117 4.0800774 4.1715601 4.1752751 4.1858367 4.3184205 4.3974934 4.4562712 4.5276935 4.5548347 4.5736839 4.6879721 4.7051925 4.8589632 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 516 1 allocate phsc 0.0 MB dimensions 516 Time for alm (hns) : 0.0 Time 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 4579.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6869.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2616.92 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.16667 -0.16667 31 MATRIX SIZE 516 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9171665 -0.7826134 -0.7198157 -0.7170288 -0.2600957 0.3792706 0.4737379 0.4870374 0.6462211 0.6919108 0.6949278 0.7161157 0.7292062 0.7399142 0.7585830 0.8771905 1.0071578 1.0412310 1.0563862 1.2022233 1.3287527 1.7892902 1.9679185 2.0929552 2.2982136 2.4841743 2.5622442 2.6030675 2.6274406 2.8540565 2.9340185 3.0324955 3.2905221 3.5048896 3.5757939 3.6072470 3.7505185 3.7785261 3.8882623 3.9365064 4.0751371 4.1072458 4.1205622 4.1757539 4.3519957 4.4046372 4.5459887 4.5705564 4.6162494 4.6967529 4.7502871 4.7596483 4.9367653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6750.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2250.09 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.22222 -0.22222 32 MATRIX SIZE 513 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9163581 -0.8015885 -0.7213663 -0.7193066 -0.2377535 0.3581355 0.4605277 0.4761574 0.6512601 0.6863104 0.6892877 0.7159406 0.7201330 0.7284442 0.7442932 0.9049636 1.0609616 1.0857094 1.1001201 1.2697317 1.3810911 1.7917754 1.9368719 1.9902457 2.2070211 2.4071391 2.5194415 2.5667151 2.6591742 2.8686530 2.9522031 3.0233770 3.2620780 3.4904701 3.5192152 3.6253434 3.7083741 3.7209355 3.8778787 3.9032851 4.0377876 4.0413108 4.0792407 4.2038160 4.3383260 4.4604590 4.5881656 4.6496153 4.7195957 4.7605054 4.8711755 4.8729553 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 521 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 521 1 allocate phsc 0.0 MB dimensions 521 Time for alm (hns) : 0.0 Time 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)) : 0.030 4714.03 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2693.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.27778 -0.27778 33 MATRIX SIZE 521 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9156295 -0.8174232 -0.7222215 -0.7219635 -0.2185353 0.3389175 0.4510484 0.4644550 0.6578673 0.6820360 0.6844753 0.7136836 0.7151757 0.7217302 0.7339709 0.9367483 1.0836990 1.1382041 1.1560561 1.3421151 1.4289012 1.7021026 1.8966566 1.9871557 2.1337047 2.3498184 2.4793398 2.5301049 2.7099329 2.8954535 2.9675444 3.0046000 3.2040003 3.3344797 3.4712087 3.6424667 3.6805890 3.7589678 3.8807041 3.8945473 3.9822584 4.0020904 4.0482448 4.2507738 4.3069236 4.5403557 4.6273169 4.6855384 4.8086735 4.8844578 4.9966260 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 514 1 allocate phsc 0.0 MB dimensions 514 Time for alm (hns) : 0.0 Time 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 6789.84 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2586.60 Mflops Seclr4(Backtransform (CPU)) : 0.010 323.64 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.33333 -0.33333 34 MATRIX SIZE 514 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9150696 -0.8289070 -0.7246610 -0.7222878 -0.2039479 0.3231994 0.4465548 0.4534370 0.6643015 0.6791563 0.6806451 0.7098651 0.7136267 0.7181842 0.7278702 0.9713221 1.0922683 1.1633961 1.2243962 1.4141239 1.4709417 1.6184614 1.8233049 1.9430243 2.1499724 2.3286316 2.4515662 2.4966807 2.7648696 2.9342986 2.9680963 2.9732428 3.1383050 3.2035296 3.4345831 3.6447020 3.6642057 3.7613955 3.8652916 3.8819329 3.9708430 4.0019523 4.0233411 4.2877978 4.3027885 4.5866266 4.6766259 4.7228778 4.8686736 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 4369.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2913.26 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.38889 -0.38889 35 MATRIX SIZE 508 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9147473 -0.8352872 -0.7270514 -0.7215622 -0.1950959 0.3127579 0.4444132 0.4470903 0.6689853 0.6777400 0.6777785 0.7084754 0.7119062 0.7166728 0.7249831 1.0045420 1.0887383 1.1693005 1.2738629 1.4729054 1.5028032 1.5615152 1.7866224 1.8663332 2.1727326 2.3450518 2.4430455 2.4713325 2.8031755 2.9289200 2.9583945 2.9837206 3.0708351 3.1485008 3.4088685 3.6227168 3.6922745 3.7492017 3.8213389 3.8871653 3.9512930 4.0059870 4.0308720 4.2790617 4.3508000 4.5758309 4.7535644 4.7583833 4.9012278 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 509 1 allocate phsc 0.0 MB dimensions 509 Time for alm (hns) : 0.0 Time 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)) : 0.030 4395.74 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2511.85 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.44444 -0.44444 36 MATRIX SIZE 509 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9147025 -0.8361944 -0.7288210 -0.7201298 -0.1927382 0.3090724 0.4383674 0.4520516 0.6707223 0.6761104 0.6778448 0.7093497 0.7111615 0.7165324 0.7237674 1.0234180 1.0838822 1.1537056 1.2810056 1.4965897 1.5044114 1.5543177 1.8075659 1.8248070 2.1744662 2.3510813 2.4511920 2.4584890 2.8031547 2.8754937 2.9851156 3.0311996 3.0399578 3.1540691 3.3924536 3.6183381 3.7011802 3.7491146 3.8046749 3.9063933 3.9438267 3.9978340 4.0310472 4.2585170 4.3906107 4.5427486 4.7658103 4.7983562 4.9058435 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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)) : 0.030 4473.92 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.50000 -0.50000 37 MATRIX SIZE 512 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9149408 -0.8316090 -0.7297207 -0.7181549 -0.1972349 0.3129576 0.4359060 0.4604724 0.6678700 0.6771399 0.6794844 0.7120473 0.7124455 0.7177408 0.7233912 1.0131055 1.0908208 1.1204207 1.2439631 1.4630478 1.4814589 1.5955841 1.8419944 1.8840914 2.1590269 2.3318389 2.4604823 2.4720727 2.7793894 2.8178125 3.0193815 3.0542568 3.0968385 3.2077387 3.3882575 3.6298252 3.6820041 3.7671679 3.8254265 3.9336798 3.9471835 3.9994311 4.0162706 4.2078269 4.4198536 4.5056601 4.7441378 4.7492614 4.9211075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 519 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 519 1 allocate phsc 0.0 MB dimensions 519 Time for alm (hns) : 0.0 Time 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)) : 0.030 4659.95 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2662.83 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.55556 -0.55556 38 MATRIX SIZE 519 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9154327 -0.8218625 -0.7295835 -0.7158648 -0.2084366 0.3244225 0.4372536 0.4710905 0.6621308 0.6798354 0.6826008 0.7145614 0.7174535 0.7212594 0.7239668 0.9891871 1.0768222 1.0911892 1.1876079 1.3968437 1.4436162 1.6643781 1.8933001 1.9928816 2.1113368 2.3375959 2.4764988 2.5070588 2.7463986 2.7603111 3.0060321 3.1356706 3.1442055 3.3176832 3.4047775 3.6519645 3.6657845 3.8012061 3.8316142 3.9572378 3.9587580 4.0086673 4.0100222 4.1465351 4.4332852 4.4754186 4.6649961 4.7056469 4.9115100 4.9775082 4.9899640 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 514 1 allocate phsc 0.0 MB dimensions 514 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4526.56 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6789.84 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2586.60 Mflops Seclr4(Backtransform (CPU)) : 0.010 343.45 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.61111 -0.61111 39 MATRIX SIZE 514 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9161175 -0.8076693 -0.7283316 -0.7135274 -0.2255857 0.3426932 0.4422629 0.4823692 0.6555521 0.6835784 0.6870553 0.7173738 0.7234358 0.7271829 0.7288741 0.9645614 1.0299914 1.0686870 1.1314290 1.3253034 1.3932551 1.7509020 1.9100615 2.0904148 2.1186552 2.3826538 2.5028243 2.5493166 2.7064461 2.7192660 2.9848038 3.1729765 3.1965943 3.4490389 3.4705165 3.6679928 3.6784429 3.7526629 3.8581464 3.9745201 3.9826135 4.0120438 4.0284341 4.1366142 4.4211607 4.4543984 4.5883880 4.6551239 4.7910559 4.8776223 4.8965791 4.9261349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 520 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 520 1 allocate phsc 0.0 MB dimensions 520 Time for alm (hns) : 0.0 Time 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)) : 0.030 4686.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3124.62 Mflops Seclr4(Backtransform (CPU)) : 0.010 351.52 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.66667 -0.66667 40 MATRIX SIZE 520 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9169115 -0.7901993 -0.7259663 -0.7114229 -0.2472778 0.3663593 0.4504117 0.4925327 0.6498819 0.6883276 0.6926401 0.7186900 0.7314045 0.7352832 0.7399518 0.9432968 0.9851200 1.0225007 1.0836248 1.2577727 1.3355049 1.8081410 1.8929688 2.1518721 2.2535868 2.4481443 2.5331141 2.5922707 2.6599956 2.7084167 2.9621108 3.1831407 3.2256756 3.5157880 3.5495755 3.6839044 3.7025859 3.7195090 3.9154666 3.9843359 3.9964548 4.0433082 4.0578788 4.1804482 4.3824986 4.4422948 4.5141498 4.6066208 4.6079813 4.7863909 4.8198060 4.8582263 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 518 allocate HS 2.0 MB allocate Z 1.0 MB allocate spanel 0.5 MB dimensions 518 128 allocate hpanel 0.5 MB dimensions 518 128 allocate spanelus 0.5 MB dimensions 518 128 allocate slen 0.5 MB dimensions 518 128 allocate x2 0.5 MB dimensions 518 128 allocate legendre 6.6 MB dimensions 518 13 128 allocate al,bl (row) 0.2 MB dimensions 518 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 518 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 518 1 allocate phsc 0.0 MB dimensions 518 Time for alm (hns) : 0.0 Time 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 4633.06 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6949.59 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2647.46 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.72222 -0.72222 41 MATRIX SIZE 518 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9177183 -0.7711979 -0.7225379 -0.7098109 -0.2714186 0.3935618 0.4608276 0.4996862 0.6463181 0.6940794 0.6990260 0.7192759 0.7424290 0.7477574 0.7526231 0.9271189 0.9458942 0.9686892 1.0378238 1.1980155 1.2743520 1.7408032 1.9984295 2.2330658 2.3909484 2.5180860 2.5541566 2.6320093 2.6347593 2.7181794 2.9444637 3.1782063 3.2205060 3.4059733 3.5929777 3.7126706 3.7198000 3.8859237 3.9706338 3.9714983 4.0240300 4.1045757 4.1088429 4.2363127 4.3423579 4.4197340 4.4417751 4.4652433 4.5491860 4.6482458 4.8057268 4.8164929 4.9737873 4.9951114 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 526 allocate HS 2.1 MB allocate Z 1.1 MB allocate spanel 0.5 MB dimensions 526 128 allocate hpanel 0.5 MB dimensions 526 128 allocate spanelus 0.5 MB dimensions 526 128 allocate slen 0.5 MB dimensions 526 128 allocate x2 0.5 MB dimensions 526 128 allocate legendre 6.7 MB dimensions 526 13 128 allocate al,bl (row) 0.2 MB dimensions 526 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 526 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 526 1 allocate phsc 0.0 MB dimensions 526 Time for alm (hns) : 0.0 Time 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 4851.05 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2772.03 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.77778 -0.77778 42 MATRIX SIZE 526 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9184408 -0.7530969 -0.7181309 -0.7088968 -0.2951972 0.4220574 0.4723116 0.5020825 0.6450206 0.7006993 0.7054590 0.7201182 0.7551530 0.7632550 0.7658017 0.9155674 0.9162315 0.9203907 0.9912715 1.1490959 1.2135940 1.6688351 2.1283488 2.3047311 2.5044100 2.5610468 2.5813807 2.6448084 2.6735884 2.7477895 2.9393942 3.1546971 3.1560944 3.2729239 3.6691402 3.7326471 3.7358889 3.9323652 3.9542176 4.0942507 4.1019540 4.1843347 4.1851769 4.2855762 4.3009291 4.3195036 4.3890123 4.4581623 4.4877381 4.5271830 4.7433430 4.8343365 4.8736281 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 521 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 521 1 allocate phsc 0.0 MB dimensions 521 Time for alm (hns) : 0.0 Time 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 4714.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7071.04 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2357.01 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.00000 0.00000 43 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 515 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 515 1 allocate phsc 0.0 MB dimensions 515 Time for alm (hns) : 0.0 Time 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 4553.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6829.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2601.73 Mflops Seclr4(Backtransform (CPU)) : 0.010 351.42 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.05556 -0.05556 44 MATRIX SIZE 515 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9176674 -0.7617998 -0.7212256 -0.7205554 -0.2829092 0.3959500 0.5015011 0.5039670 0.6406309 0.6997327 0.7012778 0.7092724 0.7340480 0.7703761 0.7868726 0.8151287 0.9345503 1.0434310 1.0451331 1.1225825 1.3088993 1.7388499 2.0980253 2.1632531 2.2454789 2.5414657 2.6266310 2.6268231 2.6801525 2.7618642 2.9820015 3.1001902 3.2097202 3.4228756 3.6324478 3.6581131 3.7232488 3.8123289 3.8472704 4.0462725 4.1030450 4.1721626 4.1811400 4.1968791 4.3406169 4.4052332 4.4152349 4.5259534 4.5599948 4.6008539 4.6256915 4.8459832 4.8894803 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 511 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 511 1 allocate phsc 0.0 MB dimensions 511 Time for alm (hns) : 0.0 Time 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 6671.64 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2223.88 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.11111 -0.11111 45 MATRIX SIZE 511 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9169548 -0.7781501 -0.7237419 -0.7225521 -0.2670927 0.3855478 0.4910799 0.4993991 0.6417916 0.6934194 0.6966738 0.7096211 0.7240530 0.7484662 0.7736436 0.8330140 0.9860930 1.0784024 1.0865338 1.1688227 1.3537923 1.8088863 1.9626944 2.0787541 2.2309072 2.5162502 2.5899489 2.5977466 2.6131272 2.7478596 2.9635778 3.1098017 3.3751057 3.4343039 3.5590291 3.5902133 3.7472492 3.7603857 3.8410458 3.8958868 4.0428635 4.1302973 4.1419022 4.2213859 4.3675329 4.3938127 4.5209267 4.5555979 4.6361102 4.6615958 4.7578322 4.8664363 4.9382327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 516 1 allocate phsc 0.0 MB dimensions 516 Time for alm (hns) : 0.0 Time 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 6869.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2616.92 Mflops Seclr4(Backtransform (CPU)) : 0.010 346.13 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.16667 -0.16667 46 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 521 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 521 1 allocate phsc 0.0 MB dimensions 521 Time for alm (hns) : 0.0 Time 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 4714.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7071.04 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2357.01 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.22222 -0.22222 47 MATRIX SIZE 521 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9154872 -0.8090203 -0.7288508 -0.7265548 -0.2360409 0.3672789 0.4669600 0.4810130 0.6525986 0.6837563 0.6878571 0.7100576 0.7102822 0.7242203 0.7457506 0.8823046 1.0894914 1.1586993 1.1639895 1.2985735 1.4343356 1.6995620 1.9046861 1.9882829 2.1876595 2.3668902 2.4653092 2.5098880 2.6766219 2.7785764 2.9850255 3.0845248 3.2521295 3.3719447 3.4246001 3.6656979 3.7214326 3.7256884 3.7425919 3.9017446 3.9762721 4.0268876 4.1528480 4.1938057 4.3023696 4.5008984 4.6583276 4.7195330 4.7488612 4.8529653 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 516 1 allocate phsc 0.0 MB dimensions 516 Time for alm (hns) : 0.0 Time 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 4579.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4579.60 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3053.07 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.27778 -0.27778 48 MATRIX SIZE 516 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9149100 -0.8200786 -0.7328014 -0.7265383 -0.2233778 0.3563993 0.4622797 0.4696194 0.6600322 0.6807786 0.6840443 0.7066016 0.7102543 0.7189879 0.7358244 0.9154882 1.1008920 1.1867361 1.2230055 1.3715649 1.4720311 1.6037135 1.8390247 1.9954897 2.1907866 2.3337644 2.4180061 2.4701430 2.7366785 2.8209952 2.9937438 3.0435819 3.1496868 3.2381277 3.3781297 3.6726564 3.6905373 3.7434457 3.7828620 3.9536624 3.9547326 3.9792058 4.1670250 4.2054142 4.2706623 4.5418247 4.6825547 4.7693434 4.8535569 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 509 1 allocate phsc 0.0 MB dimensions 509 Time for alm (hns) : 0.0 Time 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 4395.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6593.61 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2511.85 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 -0.33333 49 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 506 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 506 1 allocate phsc 0.0 MB dimensions 506 Time for alm (hns) : 0.0 Time 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 4318.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6477.71 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2878.98 Mflops Seclr4(Backtransform (CPU)) : 0.010 307.24 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.38889 -0.38889 50 MATRIX SIZE 506 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9144139 -0.8292021 -0.7397184 -0.7236800 -0.2080963 0.3360714 0.4493313 0.4705306 0.6707468 0.6775332 0.6788309 0.7061524 0.7100160 0.7158699 0.7251624 0.9950765 1.0661250 1.1735950 1.2979326 1.4793347 1.5066676 1.5337936 1.8216409 1.8708001 2.2045277 2.3801717 2.3999919 2.4120196 2.7663029 2.9080944 2.9546473 3.0056033 3.0312662 3.1550467 3.3246149 3.6657092 3.6758423 3.7331915 3.8371595 3.8760196 3.9253727 4.0640375 4.1209747 4.2410483 4.3321013 4.5159751 4.7553300 4.8295495 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 511 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 511 1 allocate phsc 0.0 MB dimensions 511 Time for alm (hns) : 0.0 Time 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 4447.76 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6671.64 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2541.58 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.44444 -0.44444 51 MATRIX SIZE 511 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9145565 -0.8268369 -0.7415889 -0.7211618 -0.2069711 0.3313493 0.4426905 0.4794681 0.6713486 0.6757418 0.6799027 0.7088421 0.7107295 0.7169056 0.7230440 1.0199139 1.0504742 1.1397662 1.2607891 1.4879952 1.5192651 1.5397128 1.8523128 1.8877755 2.2005013 2.3706829 2.4010544 2.4114705 2.7161056 2.8375714 3.0218874 3.0327943 3.0863828 3.2027160 3.3087110 3.6765032 3.6855489 3.7420485 3.7956922 3.8891242 3.9198865 4.0876493 4.1074385 4.1809663 4.3910699 4.4871562 4.7431128 4.8199014 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 520 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 520 1 allocate phsc 0.0 MB dimensions 520 Time for alm (hns) : 0.0 Time 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 4686.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7030.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2678.25 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.50000 -0.50000 52 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 520 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 520 1 allocate phsc 0.0 MB dimensions 520 Time for alm (hns) : 0.0 Time 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 4686.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7030.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2678.25 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.55556 -0.55556 53 MATRIX SIZE 520 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9155374 -0.8100380 -0.7399845 -0.7153657 -0.2204349 0.3396650 0.4397044 0.4970240 0.6593626 0.6809929 0.6856747 0.7147764 0.7189319 0.7240070 0.7259591 0.9755449 1.0510784 1.0664626 1.1582726 1.3834689 1.4344637 1.6755177 1.9111951 2.1087713 2.1453337 2.3540898 2.4158369 2.4997609 2.6322899 2.7083371 3.0025558 3.1850440 3.2999912 3.3232108 3.4447735 3.6711846 3.7148076 3.7290197 3.8189411 3.8651297 3.9365416 3.9505660 4.0914106 4.2091301 4.4410963 4.4435197 4.6196631 4.7282950 4.8143269 4.8540216 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 520 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 520 1 allocate phsc 0.0 MB dimensions 520 Time for alm (hns) : 0.0 Time 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 4686.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7030.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2678.25 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.61111 -0.61111 54 MATRIX SIZE 520 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9162549 -0.7975019 -0.7360060 -0.7127809 -0.2347017 0.3529928 0.4436835 0.5023254 0.6531274 0.6846417 0.6899157 0.7163050 0.7261121 0.7291880 0.7340423 0.9573776 1.0084399 1.0336676 1.1249067 1.3084387 1.3869855 1.7681723 1.8810521 2.1549280 2.2365132 2.4010106 2.4338451 2.5499822 2.6250423 2.6622982 2.9789561 3.2095478 3.3822389 3.3938385 3.5501905 3.6536249 3.7006038 3.7232085 3.8170341 3.8821530 3.9590936 3.9722569 4.0725718 4.2546355 4.4087933 4.4293957 4.5433811 4.6684188 4.6858358 4.8242844 4.9388528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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 4473.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6710.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 -0.66667 55 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 521 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 521 1 allocate phsc 0.0 MB dimensions 521 Time for alm (hns) : 0.0 Time 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 4714.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4714.03 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2693.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.00000 0.00000 56 MATRIX SIZE 521 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9171857 -0.7675123 -0.7246981 -0.7246981 -0.2789788 0.3935261 0.5084389 0.5084389 0.6376890 0.6999087 0.6999087 0.7033042 0.7257444 0.7768016 0.7910973 0.7910973 0.9447592 1.0822212 1.0822212 1.1248810 1.3444106 1.7849860 2.0800580 2.1181054 2.1181054 2.5395639 2.6008122 2.6008122 2.6937868 2.7265819 3.0646536 3.1426951 3.1426951 3.5009786 3.6517746 3.6628388 3.6628388 3.7134651 3.7707134 4.0338880 4.0338880 4.1523197 4.1690835 4.3055014 4.3063802 4.4076446 4.4076446 4.5695217 4.5947184 4.5947184 4.6781108 4.9606381 4.9817129 4.9817129 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 516 1 allocate phsc 0.0 MB dimensions 516 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4579.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6869.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2616.92 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.05556 -0.05556 57 MATRIX SIZE 516 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9165687 -0.7781248 -0.7277514 -0.7276900 -0.2726177 0.3949476 0.5061764 0.5086514 0.6366565 0.6951247 0.6974706 0.7029397 0.7176175 0.7557729 0.7859016 0.8016526 0.9784275 1.1197551 1.1221433 1.1515388 1.3773558 1.8475478 1.9501060 2.0569074 2.1078744 2.5314492 2.5633232 2.5801731 2.6561764 2.7049491 3.0248405 3.1641198 3.2713462 3.5223968 3.5747486 3.5816530 3.6571413 3.7000454 3.7836649 3.9240772 3.9700673 4.1229594 4.1377863 4.3126699 4.3590835 4.4227516 4.4856627 4.5779439 4.6241020 4.6583462 4.7977500 4.9099448 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 517 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 517 1 allocate phsc 0.0 MB dimensions 517 Time for alm (hns) : 0.0 Time 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)) : 0.030 4606.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2632.16 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.11111 -0.11111 58 MATRIX SIZE 517 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9158900 -0.7904207 -0.7310838 -0.7300357 -0.2645857 0.3987187 0.4967369 0.5047116 0.6390700 0.6898554 0.6945031 0.7040069 0.7107300 0.7383022 0.7741528 0.8174598 1.0289114 1.1527069 1.1617909 1.1982702 1.4075097 1.8103256 1.9296251 1.9849372 2.1135708 2.4753069 2.5209281 2.6125828 2.6283448 2.6471146 3.0042871 3.1703613 3.3989611 3.4601843 3.4879432 3.5159360 3.6394577 3.7348801 3.7869676 3.8442748 3.9252735 4.0901576 4.1067380 4.3430533 4.3657919 4.4336788 4.6031955 4.6055052 4.6558489 4.7478216 4.9042729 4.9150496 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 515 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 515 1 allocate phsc 0.0 MB dimensions 515 Time for alm (hns) : 0.0 Time 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)) : 0.030 4553.03 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2601.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.16667 -0.16667 59 MATRIX SIZE 515 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9152308 -0.8018828 -0.7356510 -0.7312974 -0.2554862 0.4010925 0.4859766 0.4972009 0.6450842 0.6856138 0.6912731 0.7050625 0.7057464 0.7266935 0.7603440 0.8377228 1.0828870 1.1812309 1.1949438 1.2597982 1.4381881 1.6931696 1.9139565 1.9875521 2.1435538 2.4010162 2.4751961 2.5376028 2.6648295 2.6695775 3.0081286 3.1599469 3.2840982 3.4070663 3.4072311 3.5953427 3.6126323 3.7354031 3.7709328 3.8700595 3.9132347 4.0568526 4.0981525 4.3176414 4.3567717 4.4886054 4.6332404 4.7092024 4.7093028 4.8669269 4.9555555 4.9935953 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 516 1 allocate phsc 0.0 MB dimensions 516 Time for alm (hns) : 0.0 Time 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)) : 0.030 4579.60 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3053.07 Mflops Seclr4(Backtransform (CPU)) : 0.010 326.16 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.22222 -0.22222 60 MATRIX SIZE 516 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9146713 -0.8109926 -0.7411936 -0.7314002 -0.2458916 0.3970514 0.4810904 0.4870992 0.6532593 0.6825364 0.6879205 0.7029336 0.7059682 0.7197194 0.7476462 0.8642975 1.1144016 1.2155965 1.2185683 1.3285884 1.4746476 1.5904832 1.8579686 2.0019145 2.2054487 2.3341720 2.4290128 2.4628766 2.7056487 2.7345746 3.0169866 3.1231693 3.1661276 3.2812477 3.3458263 3.5589138 3.7008394 3.7132719 3.7958192 3.9126328 3.9377352 4.0212944 4.1235962 4.2831093 4.3409444 4.5002420 4.7208446 4.7664493 4.7881757 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 4369.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2913.26 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.27778 -0.27778 61 MATRIX SIZE 508 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9142799 -0.8169323 -0.7469670 -0.7303340 -0.2364656 0.3855971 0.4756659 0.4844819 0.6613480 0.6806568 0.6846582 0.7020983 0.7067408 0.7160809 0.7374919 0.8985989 1.1083594 1.2182210 1.2686331 1.3951428 1.5012887 1.5269400 1.8308748 1.9690902 2.2339145 2.3318615 2.3869060 2.4210072 2.7655024 2.7794911 3.0192832 3.0570108 3.0739346 3.1901013 3.3086041 3.5382490 3.6960356 3.7196753 3.8125748 3.9048597 3.9790609 4.0523932 4.1691440 4.2639689 4.3315879 4.4880990 4.7356984 4.8508053 4.9128145 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 507 1 allocate phsc 0.0 MB dimensions 507 Time for alm (hns) : 0.0 Time 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 6516.19 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2482.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.33333 -0.33333 62 MATRIX SIZE 507 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9141050 -0.8194234 -0.7519762 -0.7282157 -0.2280500 0.3710833 0.4642451 0.4924268 0.6676867 0.6799805 0.6813030 0.7029459 0.7075451 0.7148361 0.7301292 0.9404073 1.0815803 1.2007603 1.2939748 1.4478467 1.4646742 1.5697308 1.8434528 1.9055166 2.2329086 2.3422717 2.3533014 2.4335440 2.7517806 2.8407280 2.9754217 3.0119129 3.0654541 3.1639321 3.2850745 3.5335637 3.6949705 3.7184024 3.8107152 3.8919815 3.9378032 4.1471458 4.2015631 4.2461178 4.3501772 4.4838496 4.7295169 4.8908331 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time 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 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6750.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2571.54 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.38889 -0.38889 63 MATRIX SIZE 513 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9141685 -0.8186688 -0.7551487 -0.7252800 -0.2216713 0.3577310 0.4541029 0.5008366 0.6720165 0.6771950 0.6804608 0.7052765 0.7086916 0.7155620 0.7252288 0.9863629 1.0489214 1.1672235 1.2631702 1.4771599 1.4868885 1.5904231 1.8576624 1.8973037 2.2352966 2.3318140 2.3500371 2.4325212 2.6753512 2.8823762 2.9390676 3.0311251 3.1063919 3.2109626 3.2663980 3.5424189 3.7111080 3.7206213 3.7914381 3.8767130 3.8981574 4.1854803 4.2054446 4.2148562 4.4046577 4.4900627 4.7157703 4.8847601 4.9697082 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 509 1 allocate phsc 0.0 MB dimensions 509 Time for alm (hns) : 0.0 Time 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 4395.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6593.61 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2511.85 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.44444 -0.44444 64 MATRIX SIZE 509 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9144626 -0.8153043 -0.7554692 -0.7218599 -0.2184533 0.3480668 0.4463068 0.5071372 0.6710813 0.6757998 0.6819563 0.7088955 0.7104908 0.7183049 0.7223985 1.0162784 1.0311940 1.1251490 1.2110947 1.4814807 1.5309346 1.5573552 1.8671790 1.9823697 2.2368805 2.3246026 2.3480006 2.4182648 2.6101157 2.8078507 3.0370561 3.0406664 3.1909851 3.2506294 3.3141516 3.5631565 3.7223161 3.7386502 3.7716204 3.8607396 3.8627059 4.0821555 4.1953906 4.2677233 4.4689493 4.4764945 4.6944515 4.8062875 4.8919798 4.9097268 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 517 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 517 1 allocate phsc 0.0 MB dimensions 517 Time for alm (hns) : 0.0 Time 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 4606.28 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6909.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2632.16 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.50000 -0.50000 65 MATRIX SIZE 517 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9149511 -0.8102210 -0.7522169 -0.7183567 -0.2193826 0.3435930 0.4416640 0.5098433 0.6646205 0.6785313 0.6842281 0.7128109 0.7136658 0.7217403 0.7229243 0.9928652 1.0552332 1.0815497 1.1682318 1.4646430 1.4662541 1.6053681 1.9017791 2.0829881 2.2194435 2.3239515 2.3330521 2.4561176 2.5732639 2.7414259 3.0253190 3.1480993 3.2382187 3.3100303 3.4460477 3.5935305 3.6866421 3.7589667 3.7880109 3.8166772 3.8650956 3.9757373 4.1753370 4.3037245 4.4499508 4.4969581 4.6546796 4.7406097 4.7961380 4.8347413 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 518 allocate HS 2.0 MB allocate Z 1.0 MB allocate spanel 0.5 MB dimensions 518 128 allocate hpanel 0.5 MB dimensions 518 128 allocate spanelus 0.5 MB dimensions 518 128 allocate slen 0.5 MB dimensions 518 128 allocate x2 0.5 MB dimensions 518 128 allocate legendre 6.6 MB dimensions 518 13 128 allocate al,bl (row) 0.2 MB dimensions 518 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 518 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 518 1 allocate phsc 0.0 MB dimensions 518 Time for alm (hns) : 0.0 Time 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 4633.06 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4633.06 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3088.71 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.55556 -0.55556 66 MATRIX SIZE 518 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9155740 -0.8041804 -0.7453854 -0.7151973 -0.2249327 0.3451711 0.4407148 0.5082744 0.6582219 0.6814228 0.6869866 0.7147226 0.7195656 0.7241169 0.7285027 0.9737637 1.0414763 1.0505881 1.1463241 1.3815673 1.4315406 1.6801595 1.9110786 2.1770709 2.1780758 2.3534832 2.3636652 2.5029051 2.5765807 2.6914297 3.0020618 3.2221775 3.2721313 3.4051271 3.5911851 3.6107224 3.6416629 3.7490024 3.7509078 3.8361012 3.9060368 3.9310891 4.1366832 4.3033912 4.4326244 4.4564269 4.5939863 4.7236051 4.7586495 4.7696054 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4500.19 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3000.13 Mflops Seclr4(Backtransform (CPU)) : 0.010 342.12 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.00000 0.00000 67 MATRIX SIZE 513 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9160540 -0.7829872 -0.7313667 -0.7313667 -0.2761349 0.4081454 0.5137782 0.5137782 0.6325213 0.6964563 0.6972470 0.6972470 0.7110832 0.7517736 0.7907955 0.7907955 0.9911331 1.1555821 1.1606664 1.1606664 1.3967188 1.8981173 1.9040292 2.0223818 2.0223818 2.5250703 2.5250703 2.5755807 2.5916934 2.7549253 3.1068699 3.1955329 3.1955329 3.4954313 3.5934963 3.6116930 3.6301423 3.6301423 3.7268732 3.9057831 3.9057831 4.1042216 4.1264854 4.2657106 4.4741292 4.4741292 4.5027252 4.5303485 4.6991116 4.6991116 4.7717787 4.9381274 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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 4473.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6710.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.05556 -0.05556 68 MATRIX SIZE 512 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9154715 -0.7906130 -0.7349053 -0.7341756 -0.2769532 0.4236252 0.5121087 0.5144291 0.6317560 0.6913838 0.6961254 0.6988474 0.7054116 0.7386014 0.7865615 0.7965843 1.0249308 1.1816699 1.1956257 1.1992972 1.4134167 1.7904985 1.9591998 1.9745650 2.0220539 2.4707744 2.4801392 2.5603747 2.6232891 2.7341728 3.0689492 3.2116018 3.3095200 3.3882036 3.5267207 3.5503738 3.6239744 3.6791562 3.7532055 3.8287569 3.8537649 4.0800957 4.1020278 4.3011433 4.4789514 4.4963365 4.5498209 4.6166051 4.6813799 4.7738721 4.8048841 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 510 1 allocate phsc 0.0 MB dimensions 510 Time for alm (hns) : 0.0 Time 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)) : 0.030 4421.70 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2947.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.11111 -0.11111 69 MATRIX SIZE 510 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9148910 -0.7983130 -0.7399384 -0.7358696 -0.2745591 0.4373733 0.5044627 0.5107785 0.6357572 0.6871367 0.6941563 0.7005712 0.7014365 0.7272132 0.7756967 0.8085760 1.0730869 1.2174698 1.2205433 1.2384696 1.4349554 1.6778880 1.9217355 1.9729030 2.0968775 2.4054858 2.4301009 2.5640829 2.6601982 2.6886842 3.0452825 3.2158089 3.2740429 3.3948473 3.4305008 3.5218845 3.5739020 3.7137447 3.7854024 3.8136667 3.8346944 4.0561057 4.0800297 4.3399675 4.4984979 4.5105428 4.5466251 4.7073711 4.7087492 4.8904019 4.8923051 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 509 1 allocate phsc 0.0 MB dimensions 509 Time for alm (hns) : 0.0 Time 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 4395.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6593.61 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2511.85 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.16667 -0.16667 70 MATRIX SIZE 509 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9143825 -0.8042814 -0.7469180 -0.7362676 -0.2689066 0.4410532 0.5003358 0.5033707 0.6437910 0.6839990 0.6913881 0.6996234 0.7021047 0.7195491 0.7622970 0.8263312 1.1202626 1.2261802 1.2459323 1.2911219 1.4690103 1.5794248 1.8782843 1.9718385 2.1909676 2.3414566 2.3784874 2.5728874 2.5978130 2.7590722 3.0425381 3.1684587 3.1994048 3.3090032 3.3451293 3.4842261 3.6372871 3.7048485 3.7751685 3.8586985 3.9002941 4.0360234 4.0771673 4.3273070 4.4789147 4.5124230 4.6336269 4.7859074 4.7908003 4.9656200 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 4369.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2913.26 Mflops Seclr4(Backtransform (CPU)) : 0.010 316.13 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.22222 -0.22222 71 MATRIX SIZE 508 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9140080 -0.8076529 -0.7551673 -0.7353277 -0.2604987 0.4294193 0.4930736 0.5062603 0.6534497 0.6819629 0.6884464 0.6994726 0.7034433 0.7151478 0.7494797 0.8519958 1.1342064 1.2468150 1.2498714 1.3510403 1.4756145 1.5433239 1.8583452 1.9540300 2.2532166 2.3112365 2.3302937 2.5072587 2.6549851 2.8062614 3.0369972 3.0932115 3.1417656 3.2134205 3.2936711 3.4398884 3.6886699 3.6906040 3.7615392 3.8783519 4.0050581 4.0487710 4.1041947 4.3017978 4.4485138 4.5085146 4.7483698 4.8689388 4.8722514 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 509 1 allocate phsc 0.0 MB dimensions 509 Time for alm (hns) : 0.0 Time 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 4395.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6593.61 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2511.85 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.27778 -0.27778 72 MATRIX SIZE 509 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9138138 -0.8084350 -0.7631832 -0.7331500 -0.2503045 0.4099482 0.4810323 0.5154597 0.6620811 0.6809798 0.6854703 0.7004768 0.7047033 0.7133385 0.7388233 0.8873368 1.1099298 1.2332762 1.2753694 1.4067795 1.4307328 1.6008616 1.8699129 1.9065281 2.2510543 2.2903191 2.3238405 2.4952769 2.7309213 2.7708060 3.0270436 3.0533444 3.0963135 3.1642954 3.2690240 3.4249579 3.6916083 3.6985524 3.7379725 3.8772466 3.9902592 4.1517276 4.1952320 4.2704941 4.4408805 4.5099350 4.7665843 4.9450573 4.9760221 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time 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 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6750.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2250.09 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.33333 -0.33333 73 MATRIX SIZE 513 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9138243 -0.8077171 -0.7686778 -0.7299696 -0.2396188 0.3890759 0.4685674 0.5218990 0.6684179 0.6809412 0.6817984 0.7024294 0.7061278 0.7136865 0.7307794 0.9317347 1.0750091 1.2009044 1.2624503 1.4379573 1.4499691 1.6573146 1.8435011 1.9113162 2.2586740 2.2636936 2.3133920 2.5061868 2.6712438 2.8221798 2.9600131 3.0488796 3.1194796 3.1947966 3.2515384 3.4390659 3.6837350 3.7115316 3.7202553 3.8617142 3.9633443 4.1970926 4.2115329 4.3209456 4.4766417 4.5289752 4.7038204 4.9169663 4.9452164 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 516 1 allocate phsc 0.0 MB dimensions 516 Time for alm (hns) : 0.0 Time 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 4579.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6869.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2616.92 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.38889 -0.38889 74 MATRIX SIZE 516 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9140386 -0.8075703 -0.7688651 -0.7261407 -0.2299305 0.3698029 0.4570377 0.5232444 0.6727571 0.6768232 0.6816476 0.7052405 0.7080061 0.7159042 0.7252521 0.9808226 1.0421601 1.1605344 1.2220802 1.4748573 1.4826640 1.6472933 1.8304249 1.9721948 2.2565841 2.2699367 2.3118194 2.4854740 2.5809881 2.8707817 2.9286570 3.0623982 3.1780264 3.2374625 3.2701425 3.4842253 3.6490883 3.7269741 3.7489317 3.8358030 3.9276936 4.1316701 4.2231716 4.3748138 4.5297291 4.5713330 4.6422986 4.7661374 4.8541414 4.9752211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 517 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 517 1 allocate phsc 0.0 MB dimensions 517 Time for alm (hns) : 0.0 Time 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)) : 0.030 4606.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2632.16 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.44444 -0.44444 75 MATRIX SIZE 517 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9144302 -0.8088887 -0.7627258 -0.7221068 -0.2227594 0.3540789 0.4477109 0.5190128 0.6707569 0.6759369 0.6828279 0.7089713 0.7104116 0.7193334 0.7221373 1.0149059 1.0258488 1.1191226 1.1867264 1.4793101 1.5300501 1.5735832 1.8703530 2.0355573 2.2773673 2.2884505 2.2908762 2.4502598 2.5501968 2.7975937 3.0408088 3.0477004 3.2290172 3.2626495 3.3653710 3.5429400 3.6337832 3.7498991 3.8008751 3.8011376 3.8770910 4.0433836 4.2194320 4.3705540 4.4878003 4.5826203 4.6677155 4.6823445 4.7869972 4.9019911 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 505 1 allocate phsc 0.0 MB dimensions 505 Time for alm (hns) : 0.0 Time 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 4292.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6439.38 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2861.95 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.00000 0.00000 76 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 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 4369.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2913.26 Mflops Seclr4(Backtransform (CPU)) : 0.010 329.03 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.05556 -0.05556 77 MATRIX SIZE 508 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9145080 -0.7989193 -0.7413572 -0.7397428 -0.2907259 0.4727229 0.5185598 0.5202457 0.6264982 0.6874233 0.6959605 0.6979872 0.6979968 0.7240161 0.7880943 0.7956105 1.0716880 1.2100161 1.2595536 1.2671001 1.4219907 1.6426093 1.9237706 1.9374856 2.1122997 2.3817538 2.3839415 2.4828504 2.7356312 2.7627847 3.1113185 3.1983938 3.2469014 3.3254944 3.4912105 3.5278545 3.5837461 3.6601914 3.7227537 3.7611614 3.7653574 4.0462409 4.0745740 4.3747771 4.4878060 4.5288769 4.6080660 4.6534841 4.7861943 4.8861765 4.9159358 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 0.9 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 499 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 499 1 allocate phsc 0.0 MB dimensions 499 Time for alm (hns) : 0.0 Time 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)) : 0.030 4141.72 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2761.14 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.11111 -0.11111 78 MATRIX SIZE 499 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9140779 -0.8021632 -0.7480039 -0.7405687 -0.2897079 0.4833010 0.5163738 0.5176039 0.6324222 0.6846216 0.6933314 0.6978350 0.6995924 0.7175364 0.7775985 0.8045187 1.1164517 1.2491027 1.2542224 1.2891706 1.4501854 1.5606223 1.8963651 1.9328216 2.2013939 2.3263356 2.3289722 2.5031322 2.6977111 2.8097927 3.0700027 3.1229815 3.2495174 3.3284938 3.3899774 3.4810036 3.5704639 3.6755351 3.7184931 3.7845646 3.8364902 4.0306018 4.0613624 4.3978369 4.4651726 4.5508371 4.6522929 4.7454670 4.8242435 4.9744408 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 507 1 allocate phsc 0.0 MB dimensions 507 Time for alm (hns) : 0.0 Time 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 6516.19 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2482.36 Mflops Seclr4(Backtransform (CPU)) : 0.010 314.89 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.16667 -0.16667 79 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 509 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 509 1 allocate phsc 0.0 MB dimensions 509 Time for alm (hns) : 0.0 Time 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 4395.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6593.61 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2511.85 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.22222 -0.22222 80 MATRIX SIZE 509 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9135759 -0.8001813 -0.7691224 -0.7378801 -0.2724764 0.4480599 0.4974301 0.5371737 0.6534426 0.6815932 0.6889674 0.6992318 0.7024301 0.7114395 0.7508638 0.8450704 1.1473934 1.2466344 1.2682556 1.3611599 1.4092452 1.6075937 1.8890657 1.8956783 2.2349516 2.2512277 2.3319116 2.5852257 2.6252532 2.8172145 3.0202910 3.1077278 3.1446760 3.1674798 3.2700714 3.3930295 3.6418497 3.6661197 3.6915802 3.8649094 4.0070327 4.0938586 4.1353661 4.3081910 4.4437776 4.6905620 4.7649530 4.9459041 4.9610394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 4369.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2497.08 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.27778 -0.27778 81 MATRIX SIZE 508 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9135664 -0.7956466 -0.7799328 -0.7346477 -0.2587759 0.4219970 0.4841867 0.5397851 0.6624233 0.6812316 0.6861531 0.7006273 0.7038689 0.7115622 0.7395985 0.8818121 1.1100659 1.2379364 1.2587468 1.3990289 1.4103138 1.6881117 1.8271671 1.9232277 2.2107452 2.2567506 2.3208354 2.5778712 2.7122209 2.7146402 3.0461209 3.0639196 3.1251164 3.1364430 3.2533698 3.4177583 3.6050367 3.6847608 3.7007235 3.8666517 3.9983190 4.1441346 4.2463578 4.3168858 4.4454146 4.7022413 4.7750111 4.9039580 4.9529077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 523 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 523 1 allocate phsc 0.0 MB dimensions 523 Time for alm (hns) : 0.0 Time 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)) : 0.030 4768.52 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2724.87 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 -0.33333 82 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 509 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 509 1 allocate phsc 0.0 MB dimensions 509 Time for alm (hns) : 0.0 Time 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)) : 0.030 4395.74 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2930.49 Mflops Seclr4(Backtransform (CPU)) : 0.010 330.33 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.00000 0.00000 83 MATRIX SIZE 509 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9141271 -0.8015731 -0.7424917 -0.7424917 -0.3016342 0.5036313 0.5249721 0.5249721 0.6208200 0.6860615 0.6947105 0.6977797 0.6977797 0.7187861 0.7933947 0.7933947 1.0849534 1.2119380 1.2966387 1.2966387 1.4072941 1.5847539 1.9175697 1.9175697 2.1656165 2.3410142 2.3410142 2.4315215 2.8032956 2.8038013 3.1117091 3.1876661 3.2639184 3.2639184 3.5259031 3.5465951 3.6008357 3.6008357 3.6668896 3.7096441 3.7096441 4.0346630 4.0665956 4.4360908 4.4667957 4.4994420 4.6573149 4.6573149 4.9301792 4.9301792 4.9390106 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 505 1 allocate phsc 0.0 MB dimensions 505 Time for alm (hns) : 0.0 Time 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 4292.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6439.38 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2861.95 Mflops Seclr4(Backtransform (CPU)) : 0.010 312.41 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.05556 -0.05556 84 MATRIX SIZE 505 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9137936 -0.8035863 -0.7462556 -0.7438262 -0.3056379 0.5168206 0.5249185 0.5321871 0.6219393 0.6842000 0.6932102 0.6982600 0.6987354 0.7141886 0.7898081 0.7961161 1.1138137 1.2323086 1.2968734 1.3159052 1.4213979 1.5230169 1.9078614 1.9133525 2.2349827 2.2914145 2.2961731 2.4274423 2.7866867 2.8792844 3.0292407 3.1490612 3.2728133 3.3182299 3.4689248 3.4737474 3.5596983 3.6372266 3.6605900 3.7027269 3.7428290 4.0230138 4.0561286 4.4353303 4.4611293 4.5190191 4.7106178 4.7237643 4.9426933 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 505 1 allocate phsc 0.0 MB dimensions 505 Time for alm (hns) : 0.0 Time 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)) : 0.030 4292.92 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2453.10 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.11111 -0.11111 85 MATRIX SIZE 505 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9135478 -0.8032556 -0.7539159 -0.7436088 -0.3022403 0.5034283 0.5202888 0.5476923 0.6299017 0.6827269 0.6923258 0.6986119 0.6998840 0.7110953 0.7791876 0.8029941 1.1537481 1.2579438 1.2677928 1.3191315 1.4341462 1.5102602 1.9048509 1.9079780 2.2406638 2.2566276 2.3051288 2.4648846 2.7448765 2.9199462 2.9657648 3.1208292 3.2716616 3.2778464 3.3670924 3.4313152 3.5810632 3.6353971 3.6363478 3.7657308 3.8558860 4.0149101 4.0501996 4.3788658 4.4669242 4.6095929 4.7741367 4.8072799 4.9484966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 4369.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2497.08 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.16667 -0.16667 86 MATRIX SIZE 508 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9134199 -0.7998650 -0.7650243 -0.7418614 -0.2921637 0.4813010 0.5114404 0.5545241 0.6417106 0.6818453 0.6913440 0.6990820 0.7009945 0.7096387 0.7652677 0.8171780 1.1882905 1.2170669 1.3005447 1.3167300 1.4022400 1.5738872 1.8878853 1.9130212 2.2019109 2.2392105 2.3458580 2.5302674 2.6990465 2.8488899 2.9918425 3.1148145 3.2071456 3.2380154 3.2866328 3.4014023 3.5893856 3.6380663 3.6520204 3.8275241 3.9873639 4.0287754 4.0582348 4.3320038 4.4748530 4.7000657 4.8363658 4.8923081 4.9595291 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 505 1 allocate phsc 0.0 MB dimensions 505 Time for alm (hns) : 0.0 Time 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 4292.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6439.38 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2453.10 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.22222 -0.22222 87 MATRIX SIZE 505 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9134260 -0.7939090 -0.7775665 -0.7387644 -0.2770038 0.4535034 0.4990258 0.5514940 0.6534179 0.6814388 0.6894221 0.6996822 0.7022190 0.7099141 0.7513908 0.8428470 1.1524470 1.2409976 1.2738770 1.3634275 1.3850355 1.6463733 1.8524542 1.9236672 2.1884591 2.2426003 2.3454973 2.6153740 2.6434822 2.7795197 3.0222559 3.1189197 3.1432949 3.1532781 3.2647088 3.4121041 3.5691587 3.6560815 3.6838215 3.8615838 4.0064879 4.0907523 4.1725747 4.2896762 4.4695029 4.7782986 4.8612350 4.9052636 4.9528027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 0.9 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 497 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 497 1 allocate phsc 0.0 MB dimensions 497 Time for alm (hns) : 0.0 Time 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 4092.12 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6138.17 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2728.08 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.00000 0.00000 88 MATRIX SIZE 497 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.9135631 -0.8054297 -0.7456947 -0.7456947 -0.3144548 0.5286234 0.5286234 0.5502245 0.6165750 0.6832696 0.6929816 0.6989484 0.6989484 0.7111786 0.7948642 0.7948642 1.1211978 1.2298064 1.3353620 1.3353620 1.3966438 1.4767776 1.9120974 1.9120974 2.2628614 2.2628614 2.2809496 2.3862526 2.8088053 2.9549582 2.9769698 3.1987703 3.2848215 3.2848215 3.4337483 3.5282995 3.6002567 3.6002567 3.6449583 3.6488960 3.6488960 4.0167638 4.0513261 4.4035553 4.4473999 4.5806065 4.7419951 4.7419951 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 497 allocate HS 1.9 MB allocate Z 0.9 MB allocate spanel 0.5 MB dimensions 497 128 allocate hpanel 0.5 MB dimensions 497 128 allocate spanelus 0.5 MB dimensions 497 128 allocate slen 0.5 MB dimensions 497 128 allocate x2 0.5 MB dimensions 497 128 allocate legendre 6.3 MB dimensions 497 13 128 allocate al,bl (row) 0.2 MB dimensions 497 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 497 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 497 1 allocate phsc 0.0 MB dimensions 497 Time for alm (hns) : 0.0 Time 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 4092.12 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6138.17 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2728.08 Mflops Seclr4(Backtransform (CPU)) : 0.010 296.41 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.05556 -0.05556 89 MATRIX SIZE 497 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9134138 -0.8055558 -0.7489189 -0.7459822 -0.3148797 0.5233155 0.5275053 0.5628582 0.6192732 0.6824669 0.6930240 0.6992338 0.6995103 0.7093388 0.7909477 0.7967088 1.1412343 1.2447412 1.3071278 1.3401038 1.4211179 1.4549678 1.9119684 1.9143688 2.2287628 2.2383220 2.3240229 2.3981931 2.8038287 2.9158504 3.0141537 3.1557443 3.2876865 3.2881262 3.4243381 3.4590031 3.5617558 3.6089109 3.6135755 3.6817941 3.7375069 4.0112912 4.0467854 4.3737809 4.4520051 4.6322375 4.7806136 4.7836648 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 503 1 allocate phsc 0.0 MB dimensions 503 Time for alm (hns) : 0.0 Time 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)) : 0.030 4242.12 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2828.08 Mflops Seclr4(Backtransform (CPU)) : 0.010 303.61 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.11111 -0.11111 90 MATRIX SIZE 503 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9133638 -0.8033215 -0.7561453 -0.7446596 -0.3069992 0.5069275 0.5216909 0.5640173 0.6289588 0.6820297 0.6926437 0.6992494 0.7001446 0.7087961 0.7798141 0.8026047 1.1710085 1.2524399 1.2746722 1.3280592 1.4091908 1.5121386 1.9019558 1.9171712 2.2017514 2.2309001 2.3471655 2.4517035 2.8169966 2.8229416 3.0173111 3.1256097 3.2510160 3.2794861 3.3601331 3.4138721 3.5861465 3.5941438 3.6190029 3.7610070 3.8639839 4.0097249 4.0463456 4.3519946 4.4723286 4.6625082 4.8266900 4.8336242 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 493 allocate HS 1.9 MB allocate Z 0.9 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 493 1 allocate phsc 0.0 MB dimensions 493 Time for alm (hns) : 0.0 Time 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 3994.11 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 5991.16 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2662.74 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.00000 0.00000 91 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 526 allocate HS 2.1 MB allocate Z 1.1 MB allocate spanel 0.5 MB dimensions 526 128 allocate hpanel 0.5 MB dimensions 526 128 allocate spanelus 0.5 MB dimensions 526 128 allocate slen 0.5 MB dimensions 526 128 allocate x2 0.5 MB dimensions 526 128 allocate legendre 6.7 MB dimensions 526 13 128 allocate al,bl (row) 0.2 MB dimensions 526 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 526 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 526 1 allocate phsc 0.0 MB dimensions 526 Time for alm (hns) : 0.0 Time 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 4851.05 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7276.58 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2772.03 Mflops Seclr4(Backtransform (CPU)) : 0.010 373.51 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.22222 0.11111 0.00000 92 MATRIX SIZE 526 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9189443 -0.7376170 -0.7143764 -0.7103488 -0.3143584 0.4410749 0.4902891 0.5020669 0.6446605 0.7077698 0.7106408 0.7193899 0.7641026 0.7830562 0.7849034 0.8619835 0.8844899 0.9344475 0.9548840 1.1000567 1.1777205 1.6186245 2.2598775 2.3482542 2.4896490 2.6241864 2.6249594 2.6774953 2.6938558 2.8437350 2.9203295 3.0430282 3.1103202 3.2174471 3.7251619 3.7288791 3.7555866 3.8656656 3.9711489 4.1687771 4.2305176 4.2306143 4.2635053 4.2652662 4.2763209 4.3506709 4.3512479 4.4351372 4.4468482 4.5640582 4.6425548 4.7616756 4.7766638 4.9588304 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 524 allocate HS 2.1 MB allocate Z 1.0 MB allocate spanel 0.5 MB dimensions 524 128 allocate hpanel 0.5 MB dimensions 524 128 allocate spanelus 0.5 MB dimensions 524 128 allocate slen 0.5 MB dimensions 524 128 allocate x2 0.5 MB dimensions 524 128 allocate legendre 6.7 MB dimensions 524 13 128 allocate al,bl (row) 0.2 MB dimensions 524 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 524 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 524 1 allocate phsc 0.0 MB dimensions 524 Time for alm (hns) : 0.0 Time 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 4795.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4795.93 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3197.28 Mflops Seclr4(Backtransform (CPU)) : 0.010 363.81 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.27778 0.16667 -0.05556 93 MATRIX SIZE 524 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9183162 -0.7555479 -0.7176986 -0.7108866 -0.2921011 0.4149726 0.4788364 0.4997184 0.6445965 0.7003942 0.7041251 0.7188574 0.7493309 0.7622673 0.7708312 0.8771315 0.9274775 0.9619615 0.9964061 1.1423193 1.2335550 1.6802847 2.1239575 2.2703231 2.4356103 2.5710487 2.5978224 2.6444186 2.6631219 2.8157873 2.9055132 3.0952811 3.1939968 3.3133342 3.6664875 3.7067138 3.7427763 3.8989898 4.0007748 4.0509138 4.0851661 4.1671121 4.1979013 4.2302168 4.3123146 4.3731053 4.4019726 4.4827508 4.5272281 4.5535627 4.6756362 4.7473803 4.8743395 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 519 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 519 1 allocate phsc 0.0 MB dimensions 519 Time for alm (hns) : 0.0 Time 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 4659.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4659.95 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2662.83 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.22222 -0.11111 94 MATRIX SIZE 519 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9175435 -0.7760296 -0.7205163 -0.7121071 -0.2670093 0.3877487 0.4660555 0.4924917 0.6464140 0.6934852 0.6971495 0.7187079 0.7362310 0.7442919 0.7558231 0.8981003 0.9811037 0.9975150 1.0397323 1.1986133 1.2926909 1.7567366 1.9946418 2.1750626 2.3334278 2.5049708 2.5812719 2.6222270 2.6342905 2.8102304 2.9120829 3.1065633 3.2268016 3.4641538 3.5983265 3.6765264 3.7269518 3.8313195 3.9274534 4.0043752 4.0173864 4.1214699 4.1333761 4.1833931 4.3477544 4.4367337 4.4868973 4.5044894 4.5952729 4.6587222 4.7067786 4.7708449 4.9712087 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 519 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 519 1 allocate phsc 0.0 MB dimensions 519 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4659.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6989.92 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2329.97 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.27778 -0.16667 95 MATRIX SIZE 519 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9167186 -0.7960389 -0.7227849 -0.7138793 -0.2423324 0.3614261 0.4541944 0.4820537 0.6506726 0.6875890 0.6907968 0.7183926 0.7260723 0.7314877 0.7419828 0.9237985 1.0287111 1.0455110 1.0856738 1.2635001 1.3513397 1.8060664 1.9120937 2.0752706 2.2168146 2.4308575 2.5444757 2.5835715 2.6640289 2.8181766 2.9308753 3.1034732 3.2229907 3.5291721 3.5532735 3.6473449 3.7021259 3.7082425 3.9031824 3.9713324 3.9827769 4.0675476 4.0890142 4.1685906 4.3759108 4.4712956 4.5326461 4.6014541 4.6982201 4.7528966 4.7867927 4.8370469 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 519 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 519 1 allocate phsc 0.0 MB dimensions 519 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4659.95 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6989.92 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2662.83 Mflops Seclr4(Backtransform (CPU)) : 0.010 350.17 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.33333 -0.22222 96 MATRIX SIZE 519 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9159410 -0.8134453 -0.7244062 -0.7159460 -0.2206029 0.3380287 0.4449804 0.4702482 0.6568002 0.6828634 0.6854444 0.7168770 0.7189953 0.7236133 0.7316708 0.9527945 1.0646631 1.0929227 1.1402008 1.3336847 1.4063090 1.7354758 1.9228774 2.0096940 2.1151185 2.3663680 2.5067472 2.5453605 2.7088063 2.8355657 2.9552788 3.0869451 3.1929783 3.4005429 3.4873579 3.6344357 3.6733721 3.7817319 3.8659927 3.9419632 3.9551184 4.0221428 4.0456471 4.1931621 4.3801253 4.5173858 4.5828670 4.6719426 4.8010774 4.8486421 4.9068520 4.9597205 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 517 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 517 1 allocate phsc 0.0 MB dimensions 517 Time for alm (hns) : 0.0 Time 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 4606.28 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6909.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2632.16 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.38889 -0.27778 97 MATRIX SIZE 517 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9153052 -0.8267990 -0.7253396 -0.7179695 -0.2037126 0.3195359 0.4394142 0.4588677 0.6632705 0.6793676 0.6812946 0.7127549 0.7156476 0.7192395 0.7261804 0.9833142 1.0878045 1.1273202 1.2014699 1.4050632 1.4546107 1.6513442 1.8598089 1.9516653 2.1218899 2.3282419 2.4769966 2.5100060 2.7591509 2.8572570 2.9801405 3.0506847 3.1470375 3.2568403 3.4496337 3.6165018 3.6611270 3.8084547 3.8337985 3.9294983 3.9379507 4.0006207 4.0234783 4.2342591 4.3798400 4.5453297 4.6558986 4.7296318 4.8307845 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 510 1 allocate phsc 0.0 MB dimensions 510 Time for alm (hns) : 0.0 Time 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 4421.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6632.55 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2947.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.44444 -0.33333 98 MATRIX SIZE 510 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9148894 -0.8351623 -0.7256882 -0.7195322 -0.1930141 0.3076536 0.4377342 0.4496223 0.6683256 0.6770986 0.6785446 0.7100524 0.7128207 0.7171289 0.7243572 1.0109260 1.0935711 1.1512634 1.2540186 1.4673938 1.4916819 1.5878429 1.8034925 1.8648513 2.1602994 2.3322648 2.4608573 2.4831108 2.8030669 2.8760846 2.9895288 3.0104673 3.0981064 3.1673152 3.4263791 3.6090917 3.6674748 3.7794240 3.8011557 3.9178015 3.9369355 3.9810713 4.0412323 4.2733401 4.3823202 4.5589197 4.7295362 4.7764992 4.8490254 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 507 1 allocate phsc 0.0 MB dimensions 507 Time for alm (hns) : 0.0 Time 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)) : 0.030 4344.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2482.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.50000 -0.38889 99 MATRIX SIZE 507 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9147448 -0.8380070 -0.7257359 -0.7201452 -0.1893509 0.3035526 0.4383595 0.4452306 0.6704041 0.6761554 0.6775441 0.7092339 0.7116408 0.7165435 0.7239721 1.0239014 1.0916037 1.1602911 1.2764679 1.4963699 1.5065130 1.5614164 1.7876447 1.8204604 2.1683680 2.3467021 2.4582211 2.4717551 2.8185608 2.8892209 2.9586660 3.0300433 3.0613858 3.1427219 3.4181197 3.6079752 3.6755938 3.7663668 3.7818654 3.9123284 3.9374003 3.9729289 4.0511122 4.2893368 4.3841296 4.5635709 4.7560894 4.8192079 4.8380095 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 523 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 523 1 allocate phsc 0.0 MB dimensions 523 Time for alm (hns) : 0.0 Time 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 4768.52 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7152.78 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2384.26 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.33333 0.11111 0.00000 100 MATRIX SIZE 523 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9181008 -0.7557112 -0.7197514 -0.7152030 -0.2898212 0.4052925 0.4919619 0.5039975 0.6426993 0.7007418 0.7036761 0.7138023 0.7429438 0.7712301 0.7788521 0.8396942 0.9223637 1.0005591 1.0168805 1.1217451 1.2685762 1.6984628 2.1252316 2.2317299 2.3435633 2.5562006 2.6317336 2.6427857 2.6627635 2.8273125 2.8938493 3.1362815 3.1796865 3.3496544 3.6625362 3.6722112 3.7279539 3.8618024 3.9598979 4.0933663 4.1057780 4.1285637 4.1753835 4.2222282 4.3353005 4.3700522 4.4237273 4.5069161 4.5543418 4.5624955 4.6275143 4.7610776 4.8439637 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 516 1 allocate phsc 0.0 MB dimensions 516 Time for alm (hns) : 0.0 Time 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 4579.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6869.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2616.92 Mflops Seclr4(Backtransform (CPU)) : 0.010 352.79 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.38889 0.16667 -0.05556 101 MATRIX SIZE 516 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9174055 -0.7722147 -0.7237942 -0.7161174 -0.2711202 0.3881627 0.4803161 0.5021016 0.6434894 0.6945054 0.6985056 0.7132745 0.7316409 0.7524285 0.7669993 0.8547463 0.9674057 1.0315733 1.0607239 1.1666955 1.3194315 1.7676821 1.9944116 2.1579610 2.3004595 2.5239642 2.5826200 2.6163231 2.6216589 2.8044971 2.8687307 3.1705951 3.3078041 3.4036537 3.5922441 3.6294329 3.7197717 3.8549383 3.9000591 3.9478459 4.0568703 4.1141523 4.1274145 4.1987632 4.3595026 4.4260314 4.4718211 4.5514540 4.5939047 4.6723793 4.6805807 4.7940213 4.9074135 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 515 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 515 1 allocate phsc 0.0 MB dimensions 515 Time for alm (hns) : 0.0 Time 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 4553.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6829.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2276.51 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.22222 -0.11111 102 MATRIX SIZE 515 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9166317 -0.7896865 -0.7270251 -0.7177664 -0.2518120 0.3725147 0.4674791 0.4954615 0.6468611 0.6889124 0.6931951 0.7132353 0.7220510 0.7369346 0.7543903 0.8748765 1.0235877 1.0650100 1.1037301 1.2259273 1.3687435 1.8224300 1.8958657 2.0685394 2.2508521 2.4595665 2.5251551 2.5748390 2.6244945 2.7997524 2.8774039 3.1701818 3.3325389 3.4885529 3.5429121 3.5838203 3.7132509 3.7441513 3.8391667 3.9245975 4.0125223 4.0642918 4.1258166 4.1730154 4.3736751 4.4553601 4.5425535 4.6207269 4.6517978 4.7586339 4.7861041 4.8841492 4.9703123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 518 allocate HS 2.0 MB allocate Z 1.0 MB allocate spanel 0.5 MB dimensions 518 128 allocate hpanel 0.5 MB dimensions 518 128 allocate spanelus 0.5 MB dimensions 518 128 allocate slen 0.5 MB dimensions 518 128 allocate x2 0.5 MB dimensions 518 128 allocate legendre 6.6 MB dimensions 518 13 128 allocate al,bl (row) 0.2 MB dimensions 518 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 518 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 518 1 allocate phsc 0.0 MB dimensions 518 Time for alm (hns) : 0.0 Time 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 6949.59 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2316.53 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.27778 -0.16667 103 MATRIX SIZE 518 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9158724 -0.8057524 -0.7294922 -0.7199215 -0.2340437 0.3580206 0.4568660 0.4857496 0.6526896 0.6843051 0.6883619 0.7131573 0.7147096 0.7266763 0.7425596 0.9004585 1.0723811 1.1051586 1.1451974 1.2949093 1.4145103 1.7402848 1.9207952 2.0023364 2.1940956 2.3814949 2.4776086 2.5343137 2.6593324 2.8152591 2.8968526 3.1521645 3.2717373 3.4188880 3.4643181 3.6400145 3.7062740 3.7297379 3.8087672 3.9120534 3.9833803 4.0147811 4.1294062 4.1563619 4.3532724 4.5008998 4.5952008 4.6916473 4.7757094 4.8128732 4.9081159 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 515 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 515 1 allocate phsc 0.0 MB dimensions 515 Time for alm (hns) : 0.0 Time 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)) : 0.030 4553.03 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2601.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.33333 -0.22222 104 MATRIX SIZE 515 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9152197 -0.8187735 -0.7313662 -0.7220203 -0.2193427 0.3448098 0.4507882 0.4747785 0.6596946 0.6807896 0.6842430 0.7097596 0.7127761 0.7205750 0.7334392 0.9315798 1.0903939 1.1496886 1.1951310 1.3684019 1.4560312 1.6455349 1.8689754 2.0006356 2.1652331 2.3377485 2.4366792 2.4950438 2.7114627 2.8473769 2.9162249 3.1133182 3.1849903 3.2828881 3.4054572 3.6446944 3.7064407 3.7734680 3.8156740 3.9001947 3.9571501 3.9967694 4.1179815 4.1776848 4.3246067 4.5453003 4.6339104 4.7666815 4.8564104 4.9342299 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 510 1 allocate phsc 0.0 MB dimensions 510 Time for alm (hns) : 0.0 Time 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)) : 0.030 4421.70 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2526.69 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.38889 -0.27778 105 MATRIX SIZE 510 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9147536 -0.8276720 -0.7329770 -0.7233088 -0.2087485 0.3339376 0.4493455 0.4647223 0.6660685 0.6783375 0.6810621 0.7070755 0.7120577 0.7173757 0.7276489 0.9673608 1.0851681 1.1732119 1.2549365 1.4358782 1.4927203 1.5687224 1.8162715 1.9396952 2.1844977 2.3459515 2.4099446 2.4614132 2.7651404 2.8876899 2.9311033 3.0516314 3.0986433 3.1794070 3.3686548 3.6457287 3.7162105 3.7721562 3.8236843 3.8697386 3.9240593 4.0428319 4.0968542 4.2284379 4.3058939 4.5543884 4.6892513 4.8153781 4.9273890 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 511 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 511 1 allocate phsc 0.0 MB dimensions 511 Time for alm (hns) : 0.0 Time 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 4447.76 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6671.64 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2541.58 Mflops Seclr4(Backtransform (CPU)) : 0.010 319.87 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.44444 -0.33333 106 MATRIX SIZE 511 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9145315 -0.8318154 -0.7345087 -0.7232550 -0.2029716 0.3269272 0.4484013 0.4604756 0.6704029 0.6765147 0.6792597 0.7063563 0.7114891 0.7161707 0.7247039 1.0035720 1.0650742 1.1768978 1.2940680 1.4773718 1.5181289 1.5266806 1.8047968 1.8713447 2.1933893 2.3691730 2.4086645 2.4392792 2.7904268 2.9029989 2.9619727 3.0042022 3.0351201 3.1428189 3.3451393 3.6519277 3.7284116 3.7586116 3.8251726 3.8476387 3.9086329 4.0696855 4.0798795 4.2641269 4.3084250 4.5409368 4.7443133 4.8386620 4.9616644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time 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 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6750.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2250.09 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.50000 -0.38889 107 MATRIX SIZE 513 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9145810 -0.8309557 -0.7356746 -0.7219324 -0.2024939 0.3250445 0.4439797 0.4659393 0.6708243 0.6758824 0.6794740 0.7072848 0.7119136 0.7164947 0.7237566 1.0152133 1.0576937 1.1616378 1.2803027 1.4834318 1.5131520 1.5385231 1.8221247 1.8704677 2.1916152 2.3651326 2.4110519 2.4382873 2.7702350 2.8633204 2.9915120 3.0341123 3.0455440 3.1597533 3.3383481 3.6534804 3.7330491 3.7640168 3.7958739 3.8635233 3.9184220 4.0641173 4.0798839 4.2255393 4.3489426 4.5224665 4.7435740 4.8379688 4.9763662 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 511 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 511 1 allocate phsc 0.0 MB dimensions 511 Time for alm (hns) : 0.0 Time 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)) : 0.030 4447.76 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2541.58 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.55556 -0.44444 108 MATRIX SIZE 511 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9148959 -0.8252082 -0.7359982 -0.7197630 -0.2075590 0.3289148 0.4412304 0.4753607 0.6663164 0.6778414 0.6814427 0.7096762 0.7135106 0.7185205 0.7247264 0.9876726 1.0759748 1.1315644 1.2294414 1.4466305 1.4821464 1.5913527 1.8535510 1.9495146 2.1743761 2.3398437 2.4199082 2.4615279 2.7277039 2.8066998 2.9852216 3.1091763 3.1237870 3.2315328 3.3502605 3.6499532 3.7173689 3.7813890 3.8079124 3.8661210 3.9479579 4.0367502 4.0864093 4.1612372 4.3816310 4.5077070 4.6906257 4.8007724 4.9732729 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 518 allocate HS 2.0 MB allocate Z 1.0 MB allocate spanel 0.5 MB dimensions 518 128 allocate hpanel 0.5 MB dimensions 518 128 allocate spanelus 0.5 MB dimensions 518 128 allocate slen 0.5 MB dimensions 518 128 allocate x2 0.5 MB dimensions 518 128 allocate legendre 6.6 MB dimensions 518 13 128 allocate al,bl (row) 0.2 MB dimensions 518 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 518 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 518 1 allocate phsc 0.0 MB dimensions 518 Time for alm (hns) : 0.0 Time 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 4633.06 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6949.59 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2647.46 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.61111 -0.50000 109 MATRIX SIZE 518 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9154373 -0.8150622 -0.7351156 -0.7172111 -0.2180632 0.3384485 0.4421638 0.4856478 0.6598218 0.6807475 0.6847535 0.7134705 0.7154421 0.7227036 0.7288040 0.9574398 1.0756263 1.0937732 1.1744329 1.3775552 1.4434334 1.6672028 1.9023664 2.0362569 2.1474994 2.3460551 2.4419963 2.5005680 2.6830901 2.7553515 2.9637240 3.1750847 3.2204487 3.3419148 3.3938345 3.6500155 3.7017870 3.7728743 3.8494792 3.8708715 3.9605301 3.9900048 4.0745815 4.1562336 4.3996091 4.4925827 4.6288532 4.7375514 4.8806922 4.9105538 4.9723654 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 520 allocate HS 2.1 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 520 1 allocate phsc 0.0 MB dimensions 520 Time for alm (hns) : 0.0 Time 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 4686.93 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 7030.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2678.25 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.66667 -0.55556 110 MATRIX SIZE 520 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9161387 -0.8014204 -0.7328182 -0.7147109 -0.2333939 0.3529606 0.4471361 0.4948699 0.6532173 0.6844643 0.6891067 0.7155947 0.7203436 0.7296416 0.7364756 0.9312615 1.0468218 1.0516723 1.1310770 1.3038431 1.3967564 1.7594201 1.8977806 2.0909245 2.2028258 2.3928328 2.4712767 2.5455525 2.6486420 2.7187026 2.9380508 3.2159273 3.2952218 3.4153473 3.5215925 3.6584794 3.6832701 3.7137511 3.8637849 3.9115774 3.9498624 4.0066187 4.0641592 4.1921071 4.4001114 4.4691973 4.5686687 4.6682016 4.7489857 4.8090352 4.8872764 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 515 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 515 1 allocate phsc 0.0 MB dimensions 515 Time for alm (hns) : 0.0 Time 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 4553.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4553.03 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2601.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.72222 -0.61111 111 MATRIX SIZE 515 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9169143 -0.7856605 -0.7290260 -0.7126480 -0.2522896 0.3713942 0.4557630 0.5012534 0.6481002 0.6890277 0.6942051 0.7162153 0.7285819 0.7402297 0.7459821 0.9098743 1.0018986 1.0127245 1.0909686 1.2370874 1.3441131 1.8156068 1.8818833 2.1597169 2.2996202 2.4610068 2.5025313 2.5905880 2.6289164 2.7099795 2.9154511 3.2303106 3.3211535 3.4725306 3.5159216 3.6653814 3.6910154 3.7801181 3.8946246 3.9534372 3.9850290 4.0336714 4.0600214 4.2302217 4.3774918 4.4603076 4.4913063 4.5606399 4.6592867 4.7564549 4.7768256 4.9231673 4.9674599 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 517 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 517 1 allocate phsc 0.0 MB dimensions 517 Time for alm (hns) : 0.0 Time 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 4606.28 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4606.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2632.16 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.77778 -0.66667 112 MATRIX SIZE 517 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9176704 -0.7696588 -0.7238147 -0.7113240 -0.2727561 0.3925366 0.4669313 0.5031865 0.6453041 0.6944273 0.6995466 0.7170805 0.7387781 0.7539130 0.7555989 0.8920317 0.9586463 0.9826859 1.0451100 1.1820608 1.2885308 1.7443116 1.9986310 2.2231370 2.3867299 2.5256805 2.5382313 2.6265340 2.6343775 2.7427283 2.9018741 3.2181530 3.2650434 3.3638611 3.5923769 3.6825106 3.7146134 3.9229123 3.9539517 3.9852014 4.0264066 4.0511432 4.1129591 4.2516141 4.3581941 4.3830615 4.4674906 4.4766286 4.5847088 4.6498268 4.7330296 4.8610380 4.8738385 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time 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 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6750.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2571.54 Mflops Seclr4(Backtransform (CPU)) : 0.010 348.70 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.11111 0.00000 113 MATRIX SIZE 513 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9170672 -0.7727765 -0.7262486 -0.7218162 -0.2729281 0.3896964 0.4958598 0.5075655 0.6398065 0.6954167 0.6985952 0.7073267 0.7248885 0.7589822 0.7775587 0.8205399 0.9640953 1.0758268 1.0885826 1.1484677 1.3492887 1.7984469 1.9886751 2.1215601 2.1845657 2.5279580 2.5942682 2.6029925 2.6658276 2.7220896 2.9398221 3.2101522 3.2516062 3.4633721 3.5987321 3.6069922 3.6945401 3.7538947 3.8384094 3.9745389 3.9963148 4.1233022 4.1736495 4.2425520 4.3759348 4.4130859 4.4560635 4.5819878 4.5832734 4.6355026 4.7203856 4.8740668 4.9681521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 515 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 515 1 allocate phsc 0.0 MB dimensions 515 Time for alm (hns) : 0.0 Time 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 4553.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6829.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2276.51 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.16667 -0.05556 114 MATRIX SIZE 515 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9163715 -0.7860269 -0.7307432 -0.7233416 -0.2614434 0.3862908 0.4850795 0.5062111 0.6416695 0.6903988 0.6950853 0.7072430 0.7167268 0.7428385 0.7667507 0.8353857 1.0089808 1.1091541 1.1299202 1.1954530 1.3874409 1.8476838 1.8848237 2.0574945 2.1601636 2.4919255 2.5526330 2.6011138 2.6067193 2.7089049 2.9077725 3.2338389 3.3980718 3.4316545 3.5188720 3.5670772 3.6852808 3.7086088 3.8176985 3.9000932 3.9402942 4.0758021 4.1554403 4.2532931 4.4075715 4.4347898 4.5397418 4.5987282 4.6481209 4.7133082 4.8378511 4.9058620 4.9659856 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6750.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2571.54 Mflops Seclr4(Backtransform (CPU)) : 0.010 342.12 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.22222 -0.11111 115 MATRIX SIZE 513 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9156635 -0.7991089 -0.7345016 -0.7254927 -0.2497282 0.3835299 0.4739014 0.5002828 0.6466881 0.6859817 0.6913954 0.7075881 0.7104360 0.7302591 0.7552569 0.8546046 1.0609787 1.1421284 1.1641604 1.2582491 1.4235942 1.7406031 1.9236916 2.0013276 2.1596238 2.4231939 2.5087481 2.5211476 2.6388597 2.7234905 2.9082663 3.2214154 3.3321411 3.4117565 3.4731715 3.5933119 3.6675840 3.7042928 3.7491054 3.9125009 3.9211300 4.0403364 4.1332028 4.2595941 4.3682636 4.4981459 4.6196323 4.6317994 4.7531007 4.7872062 4.9337930 4.9837394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 515 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 515 1 allocate phsc 0.0 MB dimensions 515 Time for alm (hns) : 0.0 Time 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 4553.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4553.03 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2601.73 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.27778 -0.16667 116 MATRIX SIZE 515 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9150288 -0.8102723 -0.7379686 -0.7275230 -0.2387312 0.3783259 0.4670567 0.4914493 0.6539415 0.6824929 0.6878533 0.7056020 0.7086580 0.7221670 0.7442174 0.8799357 1.0974037 1.1798830 1.1930300 1.3292736 1.4602009 1.6373004 1.8799915 2.0109268 2.1890237 2.3480358 2.4541096 2.4651930 2.6880284 2.7633092 2.9198937 3.1810920 3.2196697 3.3207231 3.3738692 3.6322015 3.6655602 3.7329970 3.7746604 3.9116357 3.9433801 4.0083863 4.1305018 4.2518170 4.3315249 4.5273204 4.6669592 4.7240610 4.8187978 4.9062830 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time 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 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6750.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2571.54 Mflops Seclr4(Backtransform (CPU)) : 0.010 322.38 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 -0.22222 117 MATRIX SIZE 513 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9145450 -0.8183832 -0.7415814 -0.7284312 -0.2291884 0.3695300 0.4661398 0.4820814 0.6615436 0.6799845 0.6846903 0.7034276 0.7091175 0.7175924 0.7352075 0.9125055 1.0972836 1.2025677 1.2426732 1.3975817 1.4992417 1.5511122 1.8337641 1.9853773 2.2207182 2.3303411 2.4067414 2.4254209 2.7418538 2.8182025 2.9290538 3.1022185 3.1253748 3.2123657 3.3266714 3.6100457 3.6681114 3.7459088 3.8241016 3.9025337 3.9657504 4.0266353 4.1566088 4.2356166 4.3096584 4.5245287 4.6931973 4.8427702 4.8793117 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 511 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 511 1 allocate phsc 0.0 MB dimensions 511 Time for alm (hns) : 0.0 Time 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 4447.76 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6671.64 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2223.88 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.38889 -0.27778 118 MATRIX SIZE 511 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9142716 -0.8228049 -0.7451263 -0.7278145 -0.2217737 0.3593209 0.4638681 0.4793862 0.6677333 0.6781821 0.6821933 0.7029529 0.7097429 0.7155650 0.7288205 0.9519859 1.0727539 1.2028998 1.2897901 1.4457117 1.4939680 1.5405559 1.8244494 1.9219779 2.2219748 2.3521382 2.3921624 2.4065456 2.7706676 2.8724847 2.9273146 3.0335714 3.0581801 3.1592365 3.2948213 3.6017741 3.6771838 3.7405264 3.8389137 3.8947149 3.9260630 4.1029762 4.1771257 4.2482907 4.2958497 4.5140027 4.7129147 4.8800217 4.9906622 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 4369.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2913.26 Mflops Seclr4(Backtransform (CPU)) : 0.010 309.68 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.44444 -0.33333 119 MATRIX SIZE 508 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9142425 -0.8233301 -0.7478449 -0.7258981 -0.2171910 0.3506832 0.4558245 0.4862066 0.6717819 0.6759552 0.6811125 0.7039191 0.7107719 0.7154925 0.7249628 0.9949289 1.0390915 1.1847802 1.2852790 1.4658441 1.4989907 1.5612450 1.8509136 1.8775221 2.2226603 2.3510172 2.3803834 2.4164790 2.7318711 2.8894458 2.9419873 3.0135349 3.0694509 3.1690738 3.2763888 3.6048343 3.6899055 3.7431480 3.8274380 3.8605305 3.9237998 4.1369789 4.1776844 4.2259525 4.3365220 4.5045535 4.7223574 4.8885204 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 514 1 allocate phsc 0.0 MB dimensions 514 Time for alm (hns) : 0.0 Time 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 4526.56 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6789.84 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2586.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.50000 -0.38889 120 MATRIX SIZE 514 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9144616 -0.8201541 -0.7489311 -0.7231126 -0.2161631 0.3456000 0.4485640 0.4947202 0.6703195 0.6759570 0.6819729 0.7060956 0.7123079 0.7173392 0.7235455 1.0011176 1.0390591 1.1524733 1.2363878 1.4753228 1.5274107 1.5444525 1.8542416 1.9442311 2.2215548 2.3451934 2.3841200 2.4029539 2.6732614 2.8230712 2.9999687 3.0448029 3.1391489 3.2415718 3.2773247 3.6162165 3.6960653 3.7653517 3.7994462 3.8305067 3.9249974 4.1134793 4.1470738 4.2141139 4.4004520 4.4918917 4.7050456 4.8492062 4.9480120 4.9978884 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 518 allocate HS 2.0 MB allocate Z 1.0 MB allocate spanel 0.5 MB dimensions 518 128 allocate hpanel 0.5 MB dimensions 518 128 allocate spanelus 0.5 MB dimensions 518 128 allocate slen 0.5 MB dimensions 518 128 allocate x2 0.5 MB dimensions 518 128 allocate legendre 6.6 MB dimensions 518 13 128 allocate al,bl (row) 0.2 MB dimensions 518 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 518 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 518 1 allocate phsc 0.0 MB dimensions 518 Time for alm (hns) : 0.0 Time 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)) : 0.030 4633.06 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2647.46 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.55556 -0.44444 121 MATRIX SIZE 518 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9149016 -0.8138566 -0.7477331 -0.7199325 -0.2192875 0.3450470 0.4443428 0.5017997 0.6641973 0.6785979 0.6841744 0.7094979 0.7136713 0.7212476 0.7251990 0.9716444 1.0639570 1.1129575 1.1849172 1.4416160 1.4821551 1.5996389 1.8903256 2.0352080 2.2063745 2.3247568 2.3818544 2.4455295 2.6269760 2.7567095 2.9849242 3.1402140 3.2549854 3.2716024 3.3716569 3.6310434 3.6967915 3.7522898 3.7929525 3.8330152 3.9101670 4.0041492 4.1459984 4.2421772 4.4385122 4.4850172 4.6665119 4.7684187 4.8539059 4.9021301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 514 1 allocate phsc 0.0 MB dimensions 514 Time for alm (hns) : 0.0 Time 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 6789.84 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2586.60 Mflops Seclr4(Backtransform (CPU)) : 0.010 330.24 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.61111 -0.50000 122 MATRIX SIZE 514 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9155084 -0.8053373 -0.7438558 -0.7168400 -0.2267811 0.3493130 0.4440693 0.5058490 0.6574925 0.6815900 0.6872139 0.7138190 0.7149075 0.7271513 0.7300194 0.9472851 1.0576713 1.0732284 1.1522785 1.3696513 1.4392350 1.6770893 1.9116688 2.1215461 2.1783030 2.3562413 2.4019489 2.4961806 2.6051715 2.7021281 2.9582839 3.2291818 3.2957618 3.3729039 3.5143475 3.6320424 3.6848547 3.7087191 3.7694758 3.8699480 3.8853426 3.9668060 4.1327164 4.2629621 4.4375264 4.4788620 4.6092820 4.7261280 4.7519992 4.8078196 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 514 1 allocate phsc 0.0 MB dimensions 514 Time for alm (hns) : 0.0 Time 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 4526.56 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6789.84 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2586.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 -0.55556 123 MATRIX SIZE 514 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9162076 -0.7956368 -0.7373564 -0.7142889 -0.2382041 0.3582539 0.4480165 0.5058517 0.6518101 0.6850325 0.6907073 0.7148189 0.7209724 0.7349391 0.7362876 0.9272920 1.0283504 1.0390626 1.1285032 1.2958198 1.3939202 1.7701092 1.8804509 2.1491385 2.2306972 2.4173505 2.4371071 2.5448027 2.6178676 2.6708459 2.9330796 3.2520280 3.3803198 3.4459473 3.5118090 3.6668461 3.6771536 3.7123238 3.7704530 3.9032722 3.9254942 3.9940275 4.0948381 4.2618966 4.4164590 4.4639842 4.5352137 4.6516153 4.7216526 4.7552954 4.9138966 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 517 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 517 1 allocate phsc 0.0 MB dimensions 517 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4606.28 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6909.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2632.16 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.11111 0.00000 124 MATRIX SIZE 517 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9159689 -0.7865270 -0.7330492 -0.7292173 -0.2702576 0.4036007 0.5016493 0.5125570 0.6359715 0.6917086 0.6961168 0.7017957 0.7109071 0.7443405 0.7782398 0.8089013 1.0088648 1.1551836 1.1613912 1.1792461 1.4025816 1.8457810 1.9067991 2.0356754 2.0544299 2.4996722 2.5192559 2.5951545 2.6235898 2.6930182 2.9854795 3.2588143 3.3081943 3.4785342 3.4859628 3.5837975 3.6345320 3.6657836 3.8124925 3.8748159 3.8789999 4.0821379 4.1305918 4.3306623 4.3859658 4.4654725 4.5447434 4.5954508 4.6747779 4.6996924 4.8598734 4.9213560 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 510 1 allocate phsc 0.0 MB dimensions 510 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4421.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6632.55 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2526.69 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.16667 -0.05556 125 MATRIX SIZE 510 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9153394 -0.7956200 -0.7378825 -0.7313539 -0.2658714 0.4128747 0.4925417 0.5115466 0.6391346 0.6876041 0.6940423 0.7022521 0.7057817 0.7321473 0.7680574 0.8222559 1.0521892 1.1848982 1.1919001 1.2299194 1.4282870 1.7312739 1.9320034 2.0013981 2.0782620 2.4402337 2.4714636 2.6055753 2.6326440 2.6576483 2.9514656 3.2739362 3.3522254 3.4115114 3.4388984 3.5345082 3.6086355 3.6768886 3.7863193 3.8521871 3.8744082 4.0439668 4.1215224 4.3593439 4.3872877 4.4974248 4.5996546 4.6481611 4.7194860 4.7812753 4.9189473 4.9839201 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 4369.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2497.08 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.22222 -0.11111 126 MATRIX SIZE 508 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9147558 -0.8035873 -0.7430468 -0.7333713 -0.2596253 0.4170360 0.4856765 0.5062215 0.6459039 0.6841589 0.6914314 0.7011831 0.7045334 0.7230710 0.7569695 0.8399099 1.0977152 1.2003408 1.2201650 1.2922155 1.4603904 1.6269664 1.8922477 1.9937660 2.1568457 2.3705835 2.4231565 2.5478688 2.6325440 2.7223084 2.9474713 3.2236874 3.2655492 3.3345319 3.3760134 3.5390488 3.6311188 3.6804430 3.7906553 3.8660922 3.9114283 4.0194587 4.1154394 4.3153534 4.4151875 4.5543474 4.6089641 4.7156836 4.8093858 4.8887000 4.9774152 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 510 1 allocate phsc 0.0 MB dimensions 510 Time for alm (hns) : 0.0 Time 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 4421.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6632.55 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2526.69 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.27778 -0.16667 127 MATRIX SIZE 510 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9142893 -0.8093303 -0.7491412 -0.7340663 -0.2519521 0.4107463 0.4859875 0.4991125 0.6544942 0.6816132 0.6885854 0.6998895 0.7055623 0.7174157 0.7460521 0.8647003 1.1162199 1.2230537 1.2398762 1.3561269 1.4952088 1.5461803 1.8542598 1.9800336 2.2353166 2.3165954 2.3765624 2.4803935 2.6791769 2.7857584 2.9526727 3.1211033 3.2018164 3.2410761 3.3070690 3.4979713 3.6570757 3.6995285 3.8227097 3.9020533 3.9780670 4.0027459 4.1281163 4.2768238 4.4324628 4.5085001 4.7172498 4.7998819 4.8709424 4.9981522 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 510 1 allocate phsc 0.0 MB dimensions 510 Time for alm (hns) : 0.0 Time 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 4421.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6632.55 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2947.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.33333 -0.22222 128 MATRIX SIZE 510 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9139972 -0.8123991 -0.7554601 -0.7331238 -0.2435725 0.3970078 0.4822667 0.5002017 0.6625633 0.6798854 0.6859174 0.6999056 0.7068652 0.7145782 0.7367313 0.8984472 1.0955551 1.2340762 1.2697209 1.4082021 1.4637370 1.5663387 1.8471771 1.9385272 2.2464111 2.3199276 2.3387878 2.4596966 2.7380546 2.8081819 2.9529381 3.0557987 3.1248058 3.1747874 3.2711970 3.4757966 3.6584423 3.7119286 3.8194277 3.9080981 3.9785650 4.0985492 4.1721617 4.2550428 4.4426940 4.4743703 4.7387995 4.9177869 4.9412855 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 514 1 allocate phsc 0.0 MB dimensions 514 Time for alm (hns) : 0.0 Time 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 4526.56 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6789.84 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2586.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.38889 -0.27778 129 MATRIX SIZE 514 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9139157 -0.8129754 -0.7605172 -0.7308001 -0.2354485 0.3816402 0.4714914 0.5081252 0.6686716 0.6783417 0.6836954 0.7009490 0.7084748 0.7140165 0.7296977 0.9407860 1.0600345 1.2159056 1.2781224 1.4261951 1.4687514 1.6132915 1.8748405 1.8795036 2.2467171 2.3010346 2.3270404 2.4766199 2.7169318 2.8438011 2.9343740 3.0307225 3.1065444 3.1748015 3.2463181 3.4733973 3.6640657 3.7219953 3.8000762 3.8948390 3.9482896 4.1644600 4.2302083 4.2534144 4.4353144 4.4963633 4.7081346 4.9443691 4.9856077 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 510 1 allocate phsc 0.0 MB dimensions 510 Time for alm (hns) : 0.0 Time 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 6632.55 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2526.69 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.44444 -0.33333 130 MATRIX SIZE 510 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9140553 -0.8118474 -0.7626276 -0.7275064 -0.2286978 0.3678726 0.4604736 0.5141691 0.6727852 0.6752697 0.6828965 0.7028080 0.7105170 0.7154998 0.7251231 0.9878536 1.0241473 1.1833240 1.2391753 1.4593001 1.4924667 1.6219171 1.8412923 1.9395414 2.2536463 2.2877517 2.3311524 2.4630119 2.6350400 2.8711293 2.9391205 3.0326934 3.1407361 3.2340415 3.2515703 3.4907379 3.6651533 3.7431994 3.7780954 3.8723285 3.9138862 4.1471689 4.2099635 4.3094330 4.4779327 4.5132911 4.6790827 4.8610560 4.9117540 4.9788326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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 4473.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6710.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.010 327.68 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.50000 -0.38889 131 MATRIX SIZE 512 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9143988 -0.8100460 -0.7604260 -0.7237286 -0.2244634 0.3572951 0.4513660 0.5160461 0.6695478 0.6762182 0.6837200 0.7055595 0.7125461 0.7188152 0.7233547 0.9931594 1.0312730 1.1445619 1.1936418 1.4711649 1.5257098 1.5726350 1.8660985 2.0134229 2.2627428 2.2874164 2.3321727 2.4405903 2.5806985 2.8010435 3.0128948 3.0480490 3.2290020 3.2428570 3.3540995 3.5298725 3.6521981 3.7541096 3.7859462 3.8509408 3.8719047 4.0552352 4.2111525 4.3342554 4.4848511 4.5428212 4.6785697 4.7327474 4.8208640 4.9273327 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 514 1 allocate phsc 0.0 MB dimensions 514 Time for alm (hns) : 0.0 Time 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 4526.56 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6789.84 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2586.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.55556 -0.44444 132 MATRIX SIZE 514 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9149038 -0.8080149 -0.7537380 -0.7199973 -0.2236831 0.3508760 0.4455827 0.5131827 0.6632586 0.6789097 0.6853226 0.7094260 0.7136502 0.7232500 0.7250571 0.9680770 1.0564563 1.1064484 1.1642900 1.4404884 1.4838121 1.6041605 1.9011420 2.0847546 2.2183691 2.3250049 2.3415703 2.4591739 2.5694720 2.7410802 2.9855589 3.1616149 3.2387878 3.3362117 3.4708183 3.5847566 3.6309158 3.7351407 3.8112834 3.8281360 3.8547474 3.9783734 4.1908765 4.3152006 4.4588599 4.5393807 4.6561141 4.6911407 4.7696524 4.8559211 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 4369.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2497.08 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.11111 0.00000 133 MATRIX SIZE 508 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9149384 -0.7960849 -0.7393356 -0.7364998 -0.2802723 0.4436447 0.5087519 0.5181484 0.6314736 0.6884374 0.6958975 0.6984225 0.7013667 0.7297197 0.7798514 0.8037729 1.0551514 1.2051252 1.2300925 1.2313495 1.4259915 1.7008887 1.9360743 1.9680060 2.0642256 2.4226715 2.4291310 2.5336610 2.6796738 2.7235563 3.0319608 3.2816556 3.2950009 3.3384978 3.4524063 3.5577969 3.6044886 3.6394612 3.7732345 3.7962106 3.8191123 4.0488416 4.0967163 4.3481678 4.4786780 4.4925672 4.6233917 4.6608002 4.6990500 4.8077493 4.8944394 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 502 allocate HS 1.9 MB allocate Z 1.0 MB allocate spanel 0.5 MB dimensions 502 128 allocate hpanel 0.5 MB dimensions 502 128 allocate spanelus 0.5 MB dimensions 502 128 allocate slen 0.5 MB dimensions 502 128 allocate x2 0.5 MB dimensions 502 128 allocate legendre 6.4 MB dimensions 502 13 128 allocate al,bl (row) 0.2 MB dimensions 502 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 502 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 502 1 allocate phsc 0.0 MB dimensions 502 Time for alm (hns) : 0.0 Time 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 4216.87 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6325.30 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2811.24 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.16667 -0.05556 134 MATRIX SIZE 502 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9144333 -0.8008279 -0.7447984 -0.7387377 -0.2794469 0.4569309 0.5038095 0.5171173 0.6362184 0.6852681 0.6943355 0.6974977 0.7011447 0.7218049 0.7699265 0.8150493 1.0956004 1.2234094 1.2558425 1.2670704 1.4507674 1.6085830 1.9026553 1.9541665 2.1532724 2.3634098 2.3764074 2.5429567 2.6677082 2.7506545 2.9954389 3.1941903 3.2962869 3.3402346 3.4033379 3.5114089 3.5831004 3.6471180 3.7464101 3.8018196 3.8797541 4.0205564 4.0955502 4.3681359 4.4723309 4.5301614 4.6354634 4.7206435 4.7767020 4.8854947 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 503 allocate HS 1.9 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 503 1 allocate phsc 0.0 MB dimensions 503 Time for alm (hns) : 0.0 Time 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 4242.12 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6363.18 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2828.08 Mflops Seclr4(Backtransform (CPU)) : 0.010 316.26 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.22222 -0.11111 135 MATRIX SIZE 503 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9140175 -0.8034975 -0.7526641 -0.7394819 -0.2744612 0.4526660 0.5063742 0.5140052 0.6448302 0.6828080 0.6916928 0.6974156 0.7025118 0.7162073 0.7588121 0.8308611 1.1321191 1.2182633 1.2745747 1.3164277 1.4752312 1.5466175 1.8744360 1.9459368 2.2398401 2.3101871 2.3252176 2.5791480 2.5993752 2.8176709 2.9834171 3.1070691 3.2555521 3.2740356 3.3150768 3.4591104 3.6328484 3.6409153 3.7822190 3.8263747 3.9555279 4.0060500 4.1046692 4.3317938 4.4652146 4.6211915 4.6458359 4.7949126 4.8706056 4.9738861 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 4369.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2497.08 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.27778 -0.16667 136 MATRIX SIZE 508 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9137419 -0.8035626 -0.7622372 -0.7384633 -0.2660145 0.4354983 0.5001766 0.5217421 0.6546518 0.6811420 0.6892914 0.6980282 0.7040853 0.7130363 0.7476363 0.8550919 1.1271231 1.2364346 1.2742134 1.3675043 1.4385415 1.5808951 1.8679074 1.9235672 2.2571490 2.2793949 2.3174453 2.5472665 2.6465954 2.8329447 2.9780687 3.0617594 3.1795868 3.2028508 3.2676390 3.4165488 3.6203425 3.6786390 3.7671644 3.8900357 3.9991267 4.0468599 4.1542240 4.2975698 4.4551924 4.6124755 4.7494852 4.8847675 4.9520682 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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 6710.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.010 314.57 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.33333 -0.22222 137 MATRIX SIZE 512 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9136407 -0.8016226 -0.7713474 -0.7359473 -0.2553041 0.4145703 0.4884289 0.5293264 0.6630855 0.6800282 0.6869642 0.6990770 0.7058678 0.7121153 0.7378140 0.8900910 1.0916731 1.2505194 1.2638809 1.3894297 1.4337807 1.6480994 1.8569990 1.9043095 2.2456116 2.2536224 2.3198734 2.5463211 2.7127895 2.7689450 2.9769916 3.0590138 3.1382994 3.1600987 3.2398228 3.4106742 3.6113059 3.6984672 3.7476426 3.9011057 3.9898092 4.1207945 4.2414056 4.2954846 4.4517274 4.6151030 4.7601768 4.9600627 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 514 1 allocate phsc 0.0 MB dimensions 514 Time for alm (hns) : 0.0 Time 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 4526.56 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6789.84 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2586.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.38889 -0.27778 138 MATRIX SIZE 514 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9137271 -0.8008145 -0.7756513 -0.7323158 -0.2437895 0.3934683 0.4751357 0.5310758 0.6691361 0.6785200 0.6846654 0.7004892 0.7080216 0.7132151 0.7301897 0.9349885 1.0536786 1.2195907 1.2461521 1.4150893 1.4657888 1.7029440 1.8009128 1.9395091 2.2333847 2.2687382 2.3009708 2.5501215 2.6329500 2.8321814 2.9352258 3.0619276 3.1420740 3.1913282 3.2228625 3.4462209 3.5955163 3.7206519 3.7398182 3.8841561 3.9684752 4.1731688 4.1971945 4.4031694 4.4836165 4.6199388 4.6899063 4.8356907 4.9108309 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time 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 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6750.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2571.54 Mflops Seclr4(Backtransform (CPU)) : 0.010 322.38 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.44444 -0.33333 139 MATRIX SIZE 513 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9139906 -0.8046728 -0.7709651 -0.7280543 -0.2330191 0.3739157 0.4621677 0.5263561 0.6732520 0.6748687 0.6836211 0.7025336 0.7104661 0.7157782 0.7251729 0.9849288 1.0205228 1.1816297 1.2152532 1.4577716 1.4909628 1.6567700 1.8219056 1.9804196 2.2485276 2.2869192 2.2949355 2.5080587 2.5671666 2.8649396 2.9374342 3.0432212 3.2041767 3.2210508 3.2563161 3.4988346 3.5917713 3.7438988 3.7573254 3.8575553 3.9295064 4.1224352 4.2134830 4.4052124 4.5465786 4.5939270 4.6801480 4.6953529 4.8350004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 1.0 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 504 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 504 1 allocate phsc 0.0 MB dimensions 504 Time for alm (hns) : 0.0 Time 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 4267.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6401.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2438.55 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.11111 0.00000 140 MATRIX SIZE 504 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9140994 -0.8016790 -0.7443875 -0.7427590 -0.2955559 0.4932160 0.5188182 0.5232034 0.6270424 0.6852410 0.6944167 0.6970418 0.6991621 0.7182146 0.7817423 0.8022665 1.0998944 1.2313520 1.2702652 1.2944632 1.4328995 1.5724478 1.9067951 1.9246936 2.1841844 2.3302069 2.3358217 2.4701238 2.7538364 2.8075958 3.0761352 3.1100121 3.2991061 3.3311352 3.4387479 3.4999270 3.5966516 3.6102501 3.6968844 3.7285652 3.8139036 4.0237818 4.0727959 4.4291271 4.4812231 4.4877331 4.6716386 4.7055283 4.8553890 4.9274486 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 507 1 allocate phsc 0.0 MB dimensions 507 Time for alm (hns) : 0.0 Time 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 4344.13 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6516.19 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2482.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.16667 -0.05556 141 MATRIX SIZE 507 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9137618 -0.8025591 -0.7510142 -0.7440504 -0.2940671 0.4889946 0.5209580 0.5302661 0.6335849 0.6832299 0.6927487 0.6972956 0.7005597 0.7137804 0.7716724 0.8118238 1.1361686 1.2367097 1.2788561 1.3122558 1.4512202 1.5277286 1.8893540 1.9223700 2.2584431 2.2794112 2.2903920 2.4965286 2.7111330 2.8769352 3.0144033 3.0517034 3.2855856 3.2979921 3.3684836 3.4770731 3.5865294 3.6103742 3.7156590 3.7289461 3.9034961 4.0044606 4.0790380 4.3866789 4.4761485 4.5697822 4.7165995 4.8004599 4.8890273 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 509 1 allocate phsc 0.0 MB dimensions 509 Time for alm (hns) : 0.0 Time 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 4395.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6593.61 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2511.85 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.22222 -0.11111 142 MATRIX SIZE 509 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9135363 -0.8005621 -0.7614939 -0.7431736 -0.2866730 0.4702545 0.5144535 0.5423939 0.6439230 0.6818052 0.6914333 0.6978241 0.7020480 0.7110468 0.7602077 0.8262349 1.1616753 1.2135352 1.3064253 1.3273914 1.4212359 1.5661781 1.8786245 1.9179294 2.2345074 2.2489775 2.3261092 2.5520456 2.6625757 2.8841057 2.9793586 3.0375916 3.2082393 3.2731543 3.2859191 3.4288057 3.5827636 3.6418532 3.7013699 3.8214708 3.9962829 3.9997541 4.1049425 4.3378012 4.4753912 4.6697023 4.7629678 4.8758458 4.9425157 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 4369.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2913.26 Mflops Seclr4(Backtransform (CPU)) : 0.010 309.68 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.27778 -0.16667 143 MATRIX SIZE 508 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9134510 -0.7952995 -0.7742962 -0.7406737 -0.2746481 0.4464128 0.5039465 0.5469236 0.6546697 0.6809037 0.6898545 0.6984728 0.7036886 0.7101738 0.7485625 0.8505405 1.1317867 1.2362057 1.2887948 1.3618001 1.4010478 1.6380327 1.8523845 1.9215227 2.2043079 2.2409947 2.3414910 2.6242708 2.6344998 2.8035429 3.0039756 3.0372620 3.1454239 3.2149507 3.2499745 3.4155366 3.5618989 3.6711233 3.6968616 3.8869820 4.0002719 4.0660985 4.2009033 4.2926602 4.4746237 4.7422940 4.8009297 4.9224144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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 4473.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6710.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 -0.22222 144 MATRIX SIZE 512 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9135172 -0.7880689 -0.7866578 -0.7368982 -0.2597267 0.4202400 0.4903293 0.5427664 0.6632534 0.6801268 0.6874326 0.6992062 0.7056532 0.7111201 0.7382116 0.8873484 1.0902782 1.2516158 1.2568517 1.3774231 1.4315589 1.7109600 1.7998878 1.9345009 2.2017582 2.2533567 2.3199606 2.6052450 2.6835756 2.7423936 2.9933976 3.0798803 3.0995411 3.1742937 3.2300960 3.4389764 3.5510657 3.6937990 3.7107671 3.8996987 3.9956825 4.1231449 4.2418076 4.3457641 4.4618227 4.7429473 4.7841019 4.8487270 4.9505195 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 504 allocate HS 1.9 MB allocate Z 1.0 MB allocate spanel 0.5 MB dimensions 504 128 allocate hpanel 0.5 MB dimensions 504 128 allocate spanelus 0.5 MB dimensions 504 128 allocate slen 0.5 MB dimensions 504 128 allocate x2 0.5 MB dimensions 504 128 allocate legendre 6.4 MB dimensions 504 13 128 allocate al,bl (row) 0.2 MB dimensions 504 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 504 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 504 1 allocate phsc 0.0 MB dimensions 504 Time for alm (hns) : 0.0 Time 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 4267.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6401.20 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2844.98 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.11111 0.00000 145 MATRIX SIZE 504 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9135524 -0.8042663 -0.7476503 -0.7470718 -0.3082234 0.5134174 0.5266787 0.5491322 0.6237404 0.6829557 0.6927763 0.6984520 0.6996970 0.7111250 0.7832404 0.8022405 1.1364150 1.2499445 1.2800141 1.3349445 1.4300555 1.4883688 1.9008160 1.9170892 2.2503142 2.2568780 2.2940092 2.4297676 2.7846669 2.9489343 2.9580065 3.1081586 3.2939882 3.3059317 3.4125708 3.4718590 3.5911592 3.5938931 3.6528441 3.6546934 3.8150463 4.0080968 4.0587599 4.3927013 4.4661009 4.5825595 4.7447845 4.7916246 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 4369.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2497.08 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.16667 -0.05556 146 MATRIX SIZE 508 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9134048 -0.8025757 -0.7549911 -0.7467136 -0.3031007 0.4977934 0.5237314 0.5586532 0.6320068 0.6820148 0.6925480 0.6985561 0.7008017 0.7093377 0.7726842 0.8107206 1.1665052 1.2310104 1.2862304 1.3371903 1.4135643 1.5210819 1.8902635 1.9227101 2.2131291 2.2321162 2.3390553 2.4723936 2.7740819 2.8780352 2.9902974 3.0638127 3.2426771 3.2959757 3.3438437 3.4668943 3.5708635 3.6019239 3.6454101 3.7217502 3.9185124 3.9963228 4.0714780 4.3564699 4.4823645 4.6420579 4.7786987 4.8757188 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 510 1 allocate phsc 0.0 MB dimensions 510 Time for alm (hns) : 0.0 Time 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)) : 0.030 4421.70 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2947.80 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.22222 -0.11111 147 MATRIX SIZE 510 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9133694 -0.7985581 -0.7654838 -0.7444076 -0.2912976 0.4747884 0.5160332 0.5575984 0.6435685 0.6814192 0.6917279 0.6985422 0.7020605 0.7090155 0.7607145 0.8248306 1.1788972 1.2024987 1.3194746 1.3267452 1.3949319 1.5842871 1.8717487 1.9262288 2.1929810 2.2289866 2.3546584 2.5417218 2.7233678 2.8342333 2.9905161 3.0428042 3.1903288 3.2709394 3.2829754 3.4313337 3.5507664 3.6484354 3.6524161 3.8216310 3.9962707 4.0115231 4.1090677 4.3241997 4.4922280 4.7008119 4.8140337 4.9545300 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 499 allocate HS 1.9 MB allocate Z 0.9 MB allocate spanel 0.5 MB dimensions 499 128 allocate hpanel 0.5 MB dimensions 499 128 allocate spanelus 0.5 MB dimensions 499 128 allocate slen 0.5 MB dimensions 499 128 allocate x2 0.5 MB dimensions 499 128 allocate legendre 6.3 MB dimensions 499 13 128 allocate al,bl (row) 0.2 MB dimensions 499 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 499 1 Time for al,bl (hamilt, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 499 1 allocate phsc 0.0 MB dimensions 499 Time for alm (hns) : 0.0 Time 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 4141.72 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6212.57 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2366.70 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.11111 0.00000 148 MATRIX SIZE 499 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9133625 -0.8049599 -0.7487771 -0.7486256 -0.3130383 0.5161202 0.5279143 0.5663087 0.6225153 0.6821431 0.6930778 0.6991043 0.7000435 0.7087176 0.7837941 0.8023916 1.1517401 1.2575275 1.2777805 1.3485037 1.4162232 1.4700197 1.9043102 1.9214793 2.2162254 2.2253602 2.3413105 2.4158052 2.8143470 2.8766685 3.0333031 3.1125996 3.2591970 3.3083529 3.3930831 3.4726473 3.5864760 3.5911202 3.6195149 3.6408829 3.8163763 4.0027880 4.0542035 4.3632410 4.4601186 4.6500574 4.7755936 4.8305339 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 517 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 517 1 allocate phsc 0.0 MB dimensions 517 Time for alm (hns) : 0.0 Time 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 6909.42 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2303.14 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.44444 0.22222 0.00000 149 MATRIX SIZE 517 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9167269 -0.7840830 -0.7306764 -0.7169698 -0.2571385 0.3773686 0.4689696 0.5060209 0.6451569 0.6898150 0.6951022 0.7118020 0.7228318 0.7442395 0.7549515 0.8686224 0.9980962 1.0590657 1.1067092 1.2118096 1.3651685 1.8346421 1.8753786 2.1317937 2.2285282 2.4863506 2.5472106 2.5766123 2.6161067 2.7465363 2.8453727 3.3088430 3.3419864 3.4279347 3.5203986 3.6100274 3.6840058 3.7772929 3.8461133 3.9231457 3.9597267 4.0605011 4.1294558 4.2099158 4.4106965 4.4730998 4.5355178 4.5541112 4.6377345 4.7318708 4.7899101 4.8326965 4.9984372 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6750.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2250.09 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.50000 0.27778 -0.05556 150 MATRIX SIZE 513 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9160024 -0.7964934 -0.7363736 -0.7188378 -0.2435359 0.3686319 0.4591188 0.5048183 0.6493824 0.6855882 0.6912731 0.7113699 0.7153913 0.7334579 0.7458006 0.8867122 1.0392459 1.0907385 1.1416669 1.2745742 1.4090568 1.7630066 1.8974844 2.0847107 2.1832035 2.4284116 2.4894988 2.5301726 2.6279816 2.7294165 2.8571245 3.2879910 3.3710744 3.4009526 3.5261785 3.6048444 3.6625461 3.7045353 3.7720291 3.8798738 3.9578507 4.0167139 4.1335523 4.2158875 4.4215690 4.5159253 4.5744156 4.6256742 4.6936696 4.8218943 4.8662625 4.9305639 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 516 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 516 1 allocate phsc 0.0 MB dimensions 516 Time for alm (hns) : 0.0 Time 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 4579.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6869.40 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2616.92 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.33333 -0.11111 151 MATRIX SIZE 516 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9153193 -0.8079333 -0.7404289 -0.7214113 -0.2318206 0.3610671 0.4534637 0.4994288 0.6557287 0.6820209 0.6876458 0.7094327 0.7117493 0.7248642 0.7374979 0.9094297 1.0757029 1.1266213 1.1692465 1.3475278 1.4506925 1.6652369 1.9058163 2.0439409 2.1815440 2.3553521 2.4408521 2.4834119 2.6552443 2.7563770 2.8819537 3.2221600 3.3007636 3.3333869 3.4215145 3.6430626 3.6909179 3.7289246 3.7422115 3.8977564 3.9269785 3.9975875 4.1234607 4.2255673 4.4022546 4.5218515 4.6313997 4.6980998 4.8093398 4.8981885 4.9426410 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 509 1 allocate phsc 0.0 MB dimensions 509 Time for alm (hns) : 0.0 Time 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 4395.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4395.74 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2930.49 Mflops Seclr4(Backtransform (CPU)) : 0.010 323.85 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.38889 -0.16667 152 MATRIX SIZE 509 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9147607 -0.8170755 -0.7428862 -0.7241053 -0.2229624 0.3545014 0.4530756 0.4913088 0.6627782 0.6791139 0.6845925 0.7057596 0.7118706 0.7193343 0.7305945 0.9385167 1.0793419 1.1640571 1.2104274 1.4167358 1.4911139 1.5829984 1.8606843 1.9995554 2.2099076 2.3262756 2.4041317 2.4396919 2.6977008 2.8045343 2.9115878 3.1305642 3.1953721 3.2587461 3.3290829 3.6482660 3.6751287 3.7493135 3.7965704 3.8854383 3.9493605 4.0266473 4.1215817 4.2210922 4.3691417 4.5224432 4.6684384 4.8069259 4.9134587 4.9584193 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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 4473.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6710.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.44444 -0.22222 153 MATRIX SIZE 512 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9143954 -0.8229468 -0.7440671 -0.7261928 -0.2174916 0.3498119 0.4567739 0.4824984 0.6687734 0.6767037 0.6824767 0.7037242 0.7119963 0.7163673 0.7261664 0.9739304 1.0541103 1.1890022 1.2651202 1.4584470 1.5172054 1.5341756 1.8306367 1.9298632 2.2175663 2.3532032 2.3912755 2.4090670 2.7444860 2.8560147 2.9372384 3.0419097 3.0970350 3.1819485 3.2885156 3.6559306 3.6625035 3.7594280 3.8390829 3.8476139 3.9324785 4.1139190 4.1441017 4.2161114 4.3272079 4.5214334 4.6982334 4.8926557 4.9641253 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 505 1 allocate phsc 0.0 MB dimensions 505 Time for alm (hns) : 0.0 Time 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 4292.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6439.38 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2453.10 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.50000 -0.27778 154 MATRIX SIZE 505 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9142683 -0.8249677 -0.7443910 -0.7269893 -0.2156458 0.3480991 0.4599636 0.4776280 0.6718545 0.6750325 0.6816996 0.7030947 0.7120181 0.7154542 0.7246714 1.0063683 1.0234518 1.1979317 1.2951148 1.4578059 1.5046654 1.5487134 1.8377050 1.8803165 2.2182224 2.3524099 2.3962315 2.4120453 2.7690074 2.8815316 2.9458632 3.0031454 3.0556011 3.1473806 3.2752046 3.6585100 3.6590990 3.7667570 3.8286572 3.8670651 3.9096000 4.1406231 4.1550707 4.2548543 4.2813236 4.5217413 4.7124479 4.9119610 4.9863203 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 515 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 515 1 allocate phsc 0.0 MB dimensions 515 Time for alm (hns) : 0.0 Time 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 4553.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6829.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2276.51 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.55556 0.22222 0.00000 155 MATRIX SIZE 515 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9157250 -0.7945156 -0.7378486 -0.7248402 -0.2549136 0.3890783 0.4755528 0.5104799 0.6443241 0.6867964 0.6930825 0.7062298 0.7106070 0.7347696 0.7562521 0.8496994 1.0388880 1.1405211 1.1614437 1.2471300 1.4208006 1.7568280 1.9118879 2.0755814 2.0900476 2.4512985 2.5009957 2.5725933 2.6201522 2.7023380 2.8501873 3.3426277 3.3630076 3.4296870 3.4646966 3.5613015 3.6345382 3.6588602 3.8127580 3.8149574 3.9435146 4.0272840 4.1712266 4.2494331 4.4620513 4.4869992 4.5832135 4.6161727 4.6934561 4.8005172 4.9096473 4.9385206 4.9828064 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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)) : 0.030 4473.92 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.61111 0.27778 -0.05556 156 MATRIX SIZE 512 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9150930 -0.8025021 -0.7438008 -0.7274267 -0.2481418 0.3904960 0.4692986 0.5099036 0.6498641 0.6834671 0.6907267 0.7042084 0.7080920 0.7262995 0.7473771 0.8678702 1.0741635 1.1705925 1.1788731 1.3139305 1.4567701 1.6585638 1.9092685 2.0336150 2.1393238 2.3914543 2.4481912 2.5154927 2.6397188 2.7386305 2.8381648 3.2604846 3.3230928 3.3727120 3.4335829 3.5852890 3.6337267 3.6423329 3.7657564 3.8411163 3.9589972 4.0000502 4.1662509 4.2556297 4.4448487 4.5772729 4.5991322 4.6642270 4.7789516 4.8772415 4.9529465 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time 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 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6750.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2250.09 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 -0.11111 157 MATRIX SIZE 513 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9145522 -0.8090580 -0.7484805 -0.7302778 -0.2416870 0.3874401 0.4698512 0.5053994 0.6571604 0.6806529 0.6883381 0.7014229 0.7087012 0.7198635 0.7392876 0.8912283 1.0908228 1.1952437 1.2053311 1.3800712 1.4954318 1.5763832 1.8692195 2.0019404 2.2182926 2.3256440 2.4038076 2.4593521 2.6756733 2.7977917 2.8513592 3.1541868 3.2644089 3.2737996 3.3351580 3.5620487 3.6262120 3.7021093 3.8178196 3.8987794 3.9497622 4.0052856 4.1486256 4.2581269 4.4337349 4.5527454 4.6840315 4.7354116 4.8860233 4.9221033 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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 6710.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.010 321.13 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.38889 -0.16667 158 MATRIX SIZE 512 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9141688 -0.8134961 -0.7521434 -0.7322508 -0.2360719 0.3808251 0.4755276 0.4987866 0.6643538 0.6782918 0.6862775 0.7000070 0.7099105 0.7159684 0.7323410 0.9222416 1.0697541 1.2238263 1.2430124 1.4264732 1.4935830 1.5578408 1.8415618 1.9588069 2.2465435 2.3120842 2.3669990 2.4387185 2.7232178 2.8509431 2.8742139 3.0582633 3.1622207 3.2114618 3.2648368 3.5377687 3.6190395 3.7316750 3.8643009 3.9260568 3.9486667 4.0618398 4.1581778 4.2451271 4.4297569 4.5171025 4.7006346 4.8784215 4.9331621 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 510 1 allocate phsc 0.0 MB dimensions 510 Time for alm (hns) : 0.0 Time 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 4421.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6632.55 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2526.69 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.4 K= 0.77778 0.44444 -0.22222 159 MATRIX SIZE 510 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9139902 -0.8154512 -0.7548922 -0.7324818 -0.2318073 0.3739434 0.4777642 0.4961382 0.6699099 0.6759632 0.6849224 0.6997804 0.7112838 0.7143866 0.7274466 0.9612696 1.0313431 1.2295944 1.2796212 1.4237855 1.4867215 1.5881990 1.8570556 1.8965592 2.2405442 2.3112781 2.3465816 2.4601293 2.7496789 2.8686692 2.8987213 3.0063129 3.1157608 3.1644170 3.2274352 3.5272254 3.6164616 3.7552918 3.8728440 3.9047218 3.9473487 4.1095709 4.2143918 4.2388299 4.4001308 4.5200520 4.6897017 4.9468691 4.9888617 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 509 1 allocate phsc 0.0 MB dimensions 509 Time for alm (hns) : 0.0 Time 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 4395.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6593.61 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2511.85 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.50000 -0.27778 160 MATRIX SIZE 509 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9140386 -0.8149276 -0.7562512 -0.7308720 -0.2293854 0.3690183 0.4704261 0.5019834 0.6718750 0.6744499 0.6845700 0.7004388 0.7123028 0.7149037 0.7255344 0.9905859 1.0058566 1.2170014 1.2618031 1.4384979 1.4951905 1.5949253 1.8481583 1.9131207 2.2431041 2.3066744 2.3479750 2.4550538 2.7082832 2.8628885 2.9433879 2.9918727 3.1188491 3.2020412 3.2230903 3.5307200 3.6198925 3.7685669 3.8527679 3.8865931 3.9379395 4.1196872 4.2042187 4.2561014 4.4160433 4.5223857 4.6839822 4.9312798 4.9656521 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time 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 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4500.19 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2571.54 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.55556 -0.33333 161 MATRIX SIZE 513 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9143081 -0.8122716 -0.7553916 -0.7279467 -0.2292305 0.3666267 0.4615335 0.5081779 0.6669582 0.6770192 0.6853580 0.7020301 0.7122693 0.7175017 0.7272527 0.9557395 1.0466557 1.1902959 1.2127803 1.4508628 1.5134357 1.5666206 1.8529863 1.9797429 2.2520877 2.2993184 2.3678143 2.4306120 2.6545883 2.8140050 2.9401219 3.0592959 3.1948384 3.2342220 3.3029409 3.5468793 3.6292742 3.7583107 3.8166973 3.8883375 3.9152273 4.0693732 4.1747317 4.2766937 4.4619590 4.5173855 4.6902433 4.8084397 4.8934357 4.9753520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time 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 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4500.19 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2571.54 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.61111 -0.38889 162 MATRIX SIZE 513 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9147654 -0.8080235 -0.7516733 -0.7244678 -0.2316093 0.3661954 0.4555031 0.5112631 0.6604439 0.6796638 0.6870162 0.7048792 0.7116472 0.7220822 0.7317628 0.9275485 1.0690297 1.1556344 1.1742503 1.4105261 1.4934638 1.5958946 1.8905611 2.0397085 2.2093513 2.3304722 2.3921306 2.4514921 2.6195918 2.7576944 2.9034528 3.1668628 3.2586144 3.3156320 3.4182981 3.5736305 3.6342065 3.7186548 3.7839779 3.8497351 3.9241842 3.9976226 4.1844440 4.2690920 4.4700915 4.5522943 4.6766157 4.6852684 4.8008218 4.9346806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 515 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 515 1 allocate phsc 0.0 MB dimensions 515 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 52 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 4553.03 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6829.54 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2601.73 Mflops Seclr4(Backtransform (CPU)) : 0.010 344.79 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.66667 -0.44444 163 MATRIX SIZE 515 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9153542 -0.8026701 -0.7450748 -0.7212098 -0.2365137 0.3668641 0.4545543 0.5102396 0.6541185 0.6824812 0.6891073 0.7090451 0.7114712 0.7280532 0.7378922 0.9050810 1.0594541 1.1214571 1.1586610 1.3425878 1.4498383 1.6728102 1.9126230 2.1023431 2.1393827 2.3885701 2.4372824 2.4892697 2.6166127 2.7165771 2.8724261 3.2784308 3.2866941 3.4097811 3.5311430 3.6055204 3.6058175 3.6634816 3.7892859 3.8022526 3.9507193 3.9833240 4.1779539 4.2369270 4.4636104 4.5589174 4.6192192 4.6325184 4.7371122 4.8693392 4.9643424 4.9997718 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 505 1 allocate phsc 0.0 MB dimensions 505 Time for alm (hns) : 0.0 Time 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 4292.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6439.38 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2453.10 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.22222 0.00000 164 MATRIX SIZE 505 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9147856 -0.8002943 -0.7444698 -0.7339155 -0.2648365 0.4237947 0.4870577 0.5157440 0.6428503 0.6847369 0.6933534 0.6996956 0.7043208 0.7252978 0.7581989 0.8368119 1.0798464 1.1961990 1.2202129 1.2833521 1.4563132 1.6423462 1.9100914 1.9914783 2.1264242 2.3949430 2.4123002 2.6004378 2.6077070 2.7192117 2.8875078 3.2609284 3.3262443 3.3716944 3.4153942 3.5348990 3.5975713 3.6312684 3.7375888 3.8415072 3.9321033 4.0075219 4.1406314 4.3214062 4.4772995 4.5004162 4.6872979 4.7088923 4.7188900 4.8336197 4.9843754 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 510 1 allocate phsc 0.0 MB dimensions 510 Time for alm (hns) : 0.0 Time 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 6632.55 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2526.69 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.27778 -0.05556 165 MATRIX SIZE 510 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9142955 -0.8035729 -0.7507733 -0.7371008 -0.2614671 0.4242503 0.4894844 0.5154503 0.6496691 0.6821024 0.6919663 0.6974589 0.7052993 0.7192193 0.7492804 0.8547315 1.1042987 1.1933220 1.2491197 1.3415061 1.4868243 1.5714105 1.8770148 1.9695077 2.2120657 2.3365708 2.3614574 2.5566277 2.6263318 2.7892738 2.8643085 3.1661187 3.2589195 3.3258395 3.3378535 3.5211502 3.5944760 3.6532245 3.7700344 3.8576874 3.9771967 3.9984785 4.1562229 4.2769678 4.4927385 4.6062349 4.6578755 4.7403978 4.8461714 4.9089444 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 514 1 allocate phsc 0.0 MB dimensions 514 Time for alm (hns) : 0.0 Time 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 4526.56 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6789.84 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2586.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.33333 -0.11111 166 MATRIX SIZE 514 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9139290 -0.8050417 -0.7574447 -0.7390888 -0.2562211 0.4148111 0.4979263 0.5123946 0.6577865 0.6799041 0.6900419 0.6969397 0.7069563 0.7149694 0.7410214 0.8784490 1.0945749 1.2146170 1.2684777 1.3899974 1.4680829 1.5755408 1.8516748 1.9485876 2.2633292 2.3010474 2.3206856 2.5175613 2.6747178 2.8431338 2.8679615 3.0776094 3.1944221 3.2387137 3.2718250 3.4712536 3.5759700 3.6986206 3.8452312 3.8848009 3.9849288 4.0397470 4.1754663 4.2553920 4.5014400 4.5902885 4.7183541 4.8175718 4.9481808 4.9657325 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 514 1 allocate phsc 0.0 MB dimensions 514 Time for alm (hns) : 0.0 Time 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 4526.56 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4526.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3017.71 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.38889 -0.16667 167 MATRIX SIZE 514 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9137313 -0.8048885 -0.7639863 -0.7388352 -0.2498927 0.4022070 0.4974928 0.5150426 0.6650900 0.6779312 0.6883369 0.6973326 0.7089617 0.7128775 0.7337492 0.9110997 1.0574581 1.2506197 1.2709262 1.3935894 1.4606477 1.6213842 1.8523642 1.9121919 2.2496550 2.2842979 2.3139709 2.5226316 2.7256208 2.8383295 2.8806543 3.0350528 3.1502696 3.1867909 3.2151384 3.4403945 3.5671159 3.7297044 3.8374762 3.9332299 3.9771291 4.0878222 4.2141986 4.2783111 4.4926607 4.5630173 4.7292178 4.9440158 4.9684326 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 510 1 allocate phsc 0.0 MB dimensions 510 Time for alm (hns) : 0.0 Time 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 4421.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6632.55 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2526.69 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.44444 -0.22222 168 MATRIX SIZE 510 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9137271 -0.8042164 -0.7682256 -0.7365223 -0.2434252 0.3903093 0.4872101 0.5211114 0.6704818 0.6754919 0.6870652 0.6980838 0.7110823 0.7129594 0.7283435 0.9529726 1.0167325 1.2521172 1.2554669 1.3959003 1.4811778 1.6592757 1.8326251 1.9145543 2.2517844 2.2705719 2.3055312 2.5327389 2.6903114 2.8690978 2.8867934 3.0142006 3.1448559 3.1857283 3.1984312 3.4426927 3.5660240 3.7518633 3.8129295 3.9350090 3.9597228 4.1253638 4.2036402 4.3548796 4.4886298 4.5631437 4.6954245 4.9231957 4.9698141 4.9945787 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 511 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 511 1 allocate phsc 0.0 MB dimensions 511 Time for alm (hns) : 0.0 Time 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)) : 0.030 4447.76 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2541.58 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.50000 -0.27778 169 MATRIX SIZE 511 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9139172 -0.8047108 -0.7675436 -0.7328199 -0.2377468 0.3804368 0.4747346 0.5229207 0.6714862 0.6743538 0.6864452 0.6992764 0.7124838 0.7150198 0.7259770 0.9808737 1.0000377 1.2201578 1.2242148 1.4339966 1.4918212 1.6452933 1.8229553 1.9592472 2.2681136 2.2741429 2.3072183 2.5062465 2.6197121 2.8509375 2.9617059 2.9885119 3.1854441 3.1953560 3.2574423 3.4800918 3.5688190 3.7643703 3.7895682 3.9087048 3.9386967 4.1170855 4.1871627 4.3690522 4.5298929 4.5663341 4.6859615 4.7961916 4.8691645 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 514 1 allocate phsc 0.0 MB dimensions 514 Time for alm (hns) : 0.0 Time 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)) : 0.030 4526.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2586.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.55556 -0.33333 170 MATRIX SIZE 514 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9142781 -0.8065153 -0.7614145 -0.7285260 -0.2336369 0.3725899 0.4632279 0.5194592 0.6661302 0.6771841 0.6865385 0.7014301 0.7123324 0.7184220 0.7274587 0.9514612 1.0430668 1.1882068 1.1894516 1.4484233 1.5122038 1.5839580 1.8594774 2.0015942 2.2575368 2.3098815 2.3251678 2.4654011 2.5958713 2.7997995 2.9421689 3.0688522 3.2163524 3.2703580 3.3400918 3.5325913 3.5797407 3.7593680 3.7805085 3.8679266 3.9247821 4.0453301 4.2072833 4.3237259 4.5024152 4.6365206 4.6607607 4.7028858 4.7984474 4.9863440 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 508 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 508 1 allocate phsc 0.0 MB dimensions 508 Time for alm (hns) : 0.0 Time 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 4369.88 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6554.83 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2913.26 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.22222 0.00000 171 MATRIX SIZE 508 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9140212 -0.8018941 -0.7497850 -0.7429730 -0.2797699 0.4601521 0.5099454 0.5206290 0.6411316 0.6830635 0.6943795 0.6950782 0.7024425 0.7169051 0.7601289 0.8294040 1.1187403 1.2088988 1.2882651 1.3060052 1.4690566 1.5560882 1.8815163 1.9389992 2.2281739 2.3163355 2.3220041 2.5555186 2.6523723 2.8212279 2.9298140 3.1136547 3.2707730 3.3116507 3.3710631 3.5258895 3.5766891 3.6194326 3.7077795 3.8023918 3.9620726 3.9962885 4.1204089 4.3374540 4.5142386 4.5565930 4.6879775 4.8064655 4.8208265 4.9220507 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 505 allocate HS 1.9 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 505 1 allocate phsc 0.0 MB dimensions 505 Time for alm (hns) : 0.0 Time 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 6439.38 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2453.10 Mflops Seclr4(Backtransform (CPU)) : 0.010 318.78 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.27778 -0.05556 172 MATRIX SIZE 505 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9137048 -0.8007725 -0.7573217 -0.7456163 -0.2756853 0.4480239 0.5183999 0.5244253 0.6492065 0.6811486 0.6924615 0.6956931 0.7042171 0.7131404 0.7508823 0.8469530 1.1252470 1.1987504 1.3066025 1.3516800 1.4442373 1.5730992 1.8587234 1.9333085 2.2631018 2.2746439 2.3044537 2.5953410 2.6249685 2.8748203 2.8986404 3.0423954 3.2022370 3.2615585 3.3052112 3.4933512 3.5470199 3.6600978 3.7791574 3.7900434 3.9971046 4.0353778 4.1540517 4.2995563 4.5159755 4.6413911 4.7123000 4.8427936 4.9342092 4.9909749 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 511 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 511 1 allocate phsc 0.0 MB dimensions 511 Time for alm (hns) : 0.0 Time 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 4447.76 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6671.64 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2223.88 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.33333 -0.11111 173 MATRIX SIZE 511 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9135232 -0.7972449 -0.7678482 -0.7450517 -0.2681037 0.4308007 0.5131149 0.5343019 0.6580226 0.6795508 0.6909597 0.6965022 0.7063178 0.7110111 0.7422394 0.8711250 1.0925074 1.2242246 1.3067573 1.3703102 1.4293791 1.6280043 1.8416854 1.9255094 2.2337842 2.2478568 2.3290858 2.6045612 2.6627926 2.8520688 2.8954567 3.0246840 3.1387272 3.2086784 3.2606755 3.4419542 3.5284917 3.6981451 3.7675744 3.8703875 4.0114126 4.0804463 4.2194260 4.2816969 4.5058609 4.6664170 4.7772734 4.8871877 4.9947873 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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)) : 0.030 4473.92 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.38889 -0.16667 174 MATRIX SIZE 512 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9134991 -0.7925088 -0.7780876 -0.7422042 -0.2583391 0.4128471 0.5030892 0.5375731 0.6654074 0.6778714 0.6894789 0.6971152 0.7086955 0.7108563 0.7345267 0.9055608 1.0505545 1.2454878 1.2891730 1.3623698 1.4566908 1.6933648 1.8037037 1.9296945 2.2199276 2.2489498 2.3155196 2.6077438 2.6963268 2.7999232 2.9054137 3.0486002 3.0975645 3.1779186 3.2288983 3.4357460 3.5181718 3.7194539 3.7558276 3.9203558 4.0125824 4.1101838 4.2270521 4.3610736 4.4913668 4.6606745 4.7762750 4.8937919 4.9970489 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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 4473.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6710.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.44444 -0.22222 175 MATRIX SIZE 512 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9136360 -0.7956730 -0.7775407 -0.7378616 -0.2477942 0.3958567 0.4896050 0.5333849 0.6706816 0.6753450 0.6878591 0.6977781 0.7110622 0.7124803 0.7286531 0.9501187 1.0125907 1.2364207 1.2594236 1.3896023 1.4799110 1.7273604 1.7677623 1.9453588 2.2338907 2.2663491 2.2955950 2.6084715 2.6085970 2.8677657 2.8895057 3.0311578 3.1476375 3.1739601 3.2045770 3.4680454 3.5195131 3.7347792 3.7678143 3.9271637 3.9874169 4.1485470 4.1758255 4.4582278 4.4913110 4.5953496 4.7513477 4.8159665 4.9061415 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 509 1 allocate phsc 0.0 MB dimensions 509 Time for alm (hns) : 0.0 Time 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 4395.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4395.74 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2930.49 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.22222 0.00000 176 MATRIX SIZE 509 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9135230 -0.8009786 -0.7532151 -0.7502041 -0.2920775 0.4767385 0.5240423 0.5438916 0.6397511 0.6818202 0.6925355 0.6971122 0.7021566 0.7109452 0.7614673 0.8259243 1.1530605 1.2020829 1.3150032 1.3336327 1.4253757 1.5476685 1.8712060 1.9279956 2.2403739 2.2435400 2.3204283 2.5259086 2.7143529 2.9316413 2.9584554 2.9648186 3.2269374 3.2835017 3.3330920 3.5211180 3.5475718 3.6220085 3.7077771 3.7107543 3.9905093 3.9961922 4.1101734 4.3464545 4.5125895 4.6082912 4.7430227 4.9034803 4.9450318 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 510 1 allocate phsc 0.0 MB dimensions 510 Time for alm (hns) : 0.0 Time 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 4421.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6632.55 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2526.69 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.27778 -0.05556 177 MATRIX SIZE 510 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9133910 -0.7970005 -0.7627329 -0.7502180 -0.2844278 0.4577132 0.5220842 0.5508080 0.6488679 0.6806315 0.6922124 0.6972445 0.7040260 0.7093257 0.7517185 0.8434694 1.1353577 1.1984519 1.3368757 1.3480299 1.4045956 1.5971964 1.8511887 1.9337644 2.2101719 2.2244136 2.3489352 2.5822795 2.7057009 2.8824329 2.9269155 2.9661357 3.1691835 3.2340100 3.3076258 3.4889350 3.5156485 3.6650782 3.6980462 3.7838437 4.0007771 4.0697081 4.1609746 4.3120544 4.5260732 4.6680169 4.7593302 4.9643104 4.9995929 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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 4473.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6710.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 -0.11111 178 MATRIX SIZE 512 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9133825 -0.7911235 -0.7749007 -0.7470265 -0.2725886 0.4357460 0.5150968 0.5483858 0.6580853 0.6794696 0.6912668 0.6971698 0.7062199 0.7093463 0.7426518 0.8687661 1.0913186 1.2247439 1.3206620 1.3516856 1.4242803 1.6565903 1.8229688 1.9359244 2.1998735 2.2304925 2.3414589 2.6523664 2.6685450 2.8190852 2.9176544 2.9993975 3.1189212 3.1919698 3.2818745 3.4551527 3.4985962 3.6889194 3.7160864 3.8687451 4.0207394 4.0927893 4.2587418 4.2732126 4.5196675 4.7182183 4.7658046 4.9621136 4.9885628 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 509 1 allocate phsc 0.0 MB dimensions 509 Time for alm (hns) : 0.0 Time 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 4395.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6593.61 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 2930.49 Mflops Seclr4(Backtransform (CPU)) : 0.010 310.90 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.22222 0.00000 179 MATRIX SIZE 509 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9133502 -0.8001577 -0.7543993 -0.7531059 -0.2967416 0.4808539 0.5252627 0.5597844 0.6392226 0.6813511 0.6926512 0.6981160 0.7022181 0.7086668 0.7619000 0.8249528 1.1790260 1.1839716 1.3169652 1.3492912 1.4004775 1.5530559 1.8717940 1.9327722 2.2059709 2.2138558 2.3551405 2.5157731 2.7844629 2.8511357 2.9788465 2.9844456 3.2042430 3.2748445 3.3245382 3.5218349 3.5353578 3.6326425 3.6510138 3.7099441 3.9886797 4.0103557 4.1072611 4.3385292 4.5101868 4.6563199 4.7597154 4.9519652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 506 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 506 1 allocate phsc 0.0 MB dimensions 506 Time for alm (hns) : 0.0 Time 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 4318.47 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6477.71 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2467.70 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.66667 0.33333 0.00000 180 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 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time 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)) : 0.030 4500.19 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2571.54 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.72222 0.38889 -0.05556 181 MATRIX SIZE 513 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9141150 -0.8054086 -0.7587310 -0.7348458 -0.2447874 0.3925575 0.4800082 0.5173008 0.6619220 0.6784803 0.6891057 0.6981346 0.7099843 0.7169778 0.7337980 0.9115472 1.0648120 1.1961050 1.2360413 1.4193852 1.4924441 1.5837982 1.8512445 1.9722705 2.2620083 2.3027086 2.3359263 2.4913647 2.6527213 2.8079218 2.8736282 3.0866593 3.2056775 3.2533410 3.3097845 3.5142275 3.5598699 3.7342383 3.8023564 3.8884241 3.9829573 4.0419011 4.1890292 4.2666781 4.5178084 4.6094732 4.7054883 4.7529312 4.8473719 4.9642980 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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 4473.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6710.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.44444 -0.11111 182 MATRIX SIZE 512 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9138272 -0.8055782 -0.7628258 -0.7380510 -0.2436527 0.3900140 0.4910857 0.5148583 0.6680519 0.6759452 0.6883804 0.6972101 0.7116570 0.7139094 0.7291695 0.9424001 1.0250058 1.2346107 1.2598283 1.4110616 1.4811623 1.6246286 1.8344369 1.9340109 2.2563861 2.2921479 2.3113625 2.5089803 2.6975801 2.8343014 2.9121038 3.0029281 3.1617287 3.1839976 3.2370120 3.4746563 3.5413181 3.7619986 3.8531211 3.9113471 3.9788671 4.0938557 4.1847044 4.3008132 4.5349206 4.5409259 4.7030098 4.8804962 4.9473164 4.9677954 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 507 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 507 1 allocate phsc 0.0 MB dimensions 507 Time for alm (hns) : 0.0 Time 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)) : 0.030 4344.13 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2482.36 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.50000 -0.16667 183 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 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time 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)) : 0.030 4500.19 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2571.54 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.77778 0.33333 0.00000 184 MATRIX SIZE 513 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9139056 -0.8017010 -0.7578846 -0.7421459 -0.2609912 0.4207973 0.5014936 0.5210033 0.6557247 0.6799554 0.6924744 0.6950294 0.7070045 0.7154062 0.7417977 0.8752875 1.0914798 1.1912213 1.2790477 1.3847658 1.4683361 1.5857819 1.8501688 1.9499458 2.2692998 2.3032220 2.3042328 2.5662826 2.6416394 2.8160604 2.8578592 3.0924896 3.1964905 3.2604431 3.3001922 3.5271644 3.5311288 3.7007596 3.7569116 3.8619503 4.0154607 4.0394712 4.2110155 4.2329743 4.5436849 4.6649149 4.6747069 4.8277891 4.8292892 4.9870680 4.9914961 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time 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 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6750.28 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2571.54 Mflops Seclr4(Backtransform (CPU)) : 0.010 328.96 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.83333 0.38889 -0.05556 185 MATRIX SIZE 513 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9136342 -0.7983596 -0.7648626 -0.7461810 -0.2587098 0.4128254 0.5139516 0.5228998 0.6625342 0.6778030 0.6918892 0.6948546 0.7092485 0.7123959 0.7354197 0.9009182 1.0540439 1.2135985 1.3009261 1.3865903 1.4573532 1.6359732 1.8227010 1.9376235 2.2485508 2.2770073 2.3090520 2.5811776 2.6823067 2.8105041 2.8953735 3.0222615 3.1472895 3.1806084 3.2652427 3.4839491 3.4972285 3.7386129 3.8032057 3.8502057 4.0443595 4.0947637 4.2065194 4.2830356 4.5527742 4.6210882 4.7534290 4.8527741 4.9466355 4.9590477 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 510 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 510 1 allocate phsc 0.0 MB dimensions 510 Time for alm (hns) : 0.0 Time 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 4421.70 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6632.55 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2526.69 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.44444 -0.11111 186 MATRIX SIZE 510 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9135147 -0.7949464 -0.7712530 -0.7470764 -0.2553752 0.4050029 0.5156942 0.5263202 0.6684591 0.6753321 0.6910712 0.6954316 0.7109728 0.7115277 0.7304694 0.9340962 1.0102109 1.2395554 1.3051434 1.3619856 1.4754836 1.6779429 1.8061595 1.9261575 2.2284963 2.2683185 2.3018451 2.6000953 2.7233909 2.8211408 2.8781484 2.9976168 3.1093467 3.1416324 3.2509781 3.4462830 3.4845505 3.7569973 3.8246318 3.8576292 4.0488918 4.1385453 4.1960371 4.3709972 4.5185922 4.5949414 4.7751042 4.8912738 4.9761199 4.9984279 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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 4473.92 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6710.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2556.53 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.50000 -0.16667 187 MATRIX SIZE 512 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9135622 -0.7951386 -0.7728724 -0.7446876 -0.2516876 0.3991966 0.5071153 0.5287474 0.6718805 0.6728688 0.6904629 0.6956893 0.7116127 0.7126717 0.7281582 0.9706376 0.9758206 1.2350701 1.2942877 1.3706974 1.4837336 1.6951683 1.7887120 1.9347113 2.2347257 2.2775430 2.2894689 2.5986151 2.6793369 2.8341280 2.9137531 2.9784997 3.1269393 3.1386530 3.2407566 3.4575565 3.4888114 3.7585905 3.8012120 3.8924660 4.0429663 4.1449599 4.1691452 4.4209393 4.5143537 4.5756410 4.7629693 4.8686895 4.9618726 4.9796371 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 514 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 514 1 allocate phsc 0.0 MB dimensions 514 Time for alm (hns) : 0.0 Time 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)) : 0.030 4526.56 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2586.60 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.55556 -0.22222 188 MATRIX SIZE 514 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9137709 -0.8000198 -0.7675540 -0.7401252 -0.2481043 0.3955319 0.4940555 0.5255216 0.6672440 0.6759785 0.6898640 0.6962581 0.7117688 0.7139193 0.7296073 0.9380046 1.0224554 1.2113847 1.2685366 1.4085105 1.4795098 1.6500365 1.8134631 1.9518726 2.2687240 2.2854376 2.2918054 2.5516890 2.6409657 2.8200759 2.9330902 3.0005772 3.1614537 3.2076756 3.2427280 3.4987295 3.5058729 3.7617586 3.7791429 3.9005887 4.0226724 4.0931096 4.1747426 4.3473174 4.5511783 4.6053701 4.7396971 4.8077332 4.8603454 4.9671902 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 511 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 511 1 allocate phsc 0.0 MB dimensions 511 Time for alm (hns) : 0.0 Time 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 4447.76 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6671.64 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2541.58 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.33333 0.00000 189 MATRIX SIZE 511 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9134828 -0.7960951 -0.7615580 -0.7528447 -0.2729350 0.4360856 0.5247533 0.5354894 0.6558024 0.6794282 0.6928893 0.6952840 0.7064915 0.7106265 0.7430210 0.8685161 1.0914925 1.2010297 1.3313234 1.3662283 1.4288081 1.6199827 1.8300639 1.9369581 2.2281637 2.2471791 2.3313810 2.6371696 2.6566120 2.8363773 2.9145132 2.9769787 3.1543224 3.1884401 3.3001176 3.4900793 3.5121689 3.7057349 3.7582063 3.7741368 4.0288753 4.1102312 4.2142203 4.2716086 4.5641205 4.6330051 4.7403370 4.9296615 4.9889009 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 511 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 511 1 allocate phsc 0.0 MB dimensions 511 Time for alm (hns) : 0.0 Time 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 4447.76 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6671.64 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2541.58 Mflops Seclr4(Backtransform (CPU)) : 0.010 319.87 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.38889 -0.05556 190 MATRIX SIZE 511 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.9133789 -0.7897141 -0.7707808 -0.7542730 -0.2672256 0.4225944 0.5247170 0.5410793 0.6627725 0.6775673 0.6926076 0.6956391 0.7090702 0.7093118 0.7362356 0.8957258 1.0472634 1.2188707 1.3370587 1.3493446 1.4521890 1.6696027 1.8012740 1.9392501 2.2058045 2.2421257 2.3280033 2.6712781 2.6945524 2.8205164 2.8772527 2.9758501 3.0981184 3.1332380 3.3061829 3.4611665 3.4839484 3.7209367 3.7636648 3.8032927 4.0671883 4.1528592 4.2406387 4.3054902 4.5663909 4.6401356 4.7402911 4.9529512 4.9706105 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 512 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 512 1 allocate phsc 0.0 MB dimensions 512 Time for alm (hns) : 0.0 Time 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 6710.89 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.080 2236.96 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.44444 -0.11111 191 MATRIX SIZE 512 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9134064 -0.7831887 -0.7817668 -0.7506482 -0.2597865 0.4099757 0.5188827 0.5383859 0.6685805 0.6751684 0.6918909 0.6955352 0.7097584 0.7115127 0.7308847 0.9313147 1.0058277 1.2331797 1.3241983 1.3442880 1.4744240 1.7227151 1.7619097 1.9392551 2.2078616 2.2574530 2.3051673 2.6659140 2.6937210 2.8333756 2.8565807 3.0300522 3.0379184 3.1231623 3.2849609 3.4570731 3.4679644 3.7260682 3.7792979 3.8556056 4.0810140 4.1598535 4.1996384 4.4101987 4.5289864 4.6202807 4.7371630 4.9610644 4.9815302 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 509 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 509 1 allocate phsc 0.0 MB dimensions 509 Time for alm (hns) : 0.0 Time 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 4395.74 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.020 6593.61 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2511.85 Mflops Seclr4(Backtransform (CPU)) : 0.010 317.37 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.33333 0.00000 192 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 516 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 516 1 allocate phsc 0.0 MB dimensions 516 Time for alm (hns) : 0.0 Time 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 4579.60 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4579.60 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3053.07 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.88889 0.44444 0.00000 193 MATRIX SIZE 516 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9134412 -0.7901482 -0.7715056 -0.7530824 -0.2598691 0.4099554 0.5263425 0.5298584 0.6676296 0.6752882 0.6933916 0.6939840 0.7102074 0.7116609 0.7310012 0.9297385 1.0077844 1.2220981 1.3280529 1.3541177 1.4736112 1.6925357 1.7805427 1.9397256 2.2155853 2.2695229 2.3028638 2.6588007 2.6890238 2.7929389 2.9359553 2.9549059 3.0885921 3.1162875 3.2879987 3.4521590 3.4879110 3.7538605 3.7715757 3.8288346 4.1139211 4.1234575 4.2096692 4.3768723 4.5577089 4.5939704 4.7474599 4.9463802 4.9586464 4.9738093 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time 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 4500.19 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.030 4500.19 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.060 3000.13 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 0.94444 0.50000 -0.05556 194 MATRIX SIZE 513 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.9133741 -0.7841007 -0.7764467 -0.7560820 -0.2601874 0.4087647 0.5305235 0.5326966 0.6719406 0.6720598 0.6933787 0.6944532 0.7092938 0.7128269 0.7291923 0.9650582 0.9654304 1.2286961 1.3344886 1.3426326 1.4809698 1.7231353 1.7553750 1.9397312 2.2025113 2.2817198 2.2843546 2.6771473 2.7243754 2.7857966 2.9116001 2.9721511 3.0294928 3.1040780 3.3080830 3.4389093 3.4776356 3.7518929 3.7699796 3.8189082 4.1235927 4.1668884 4.1985071 4.4674629 4.4861390 4.6078656 4.7214374 4.9735750 4.9758920 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 513 allocate HS 2.0 MB allocate Z 1.0 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, cpu/wall) : 0.0 0.0 Time for legendre (hamilt, cpu/wall) : 0.0 0.0 Time for phase (hamilt, cpu/wall) : 0.0 0.0 Time for us (hamilt, cpu/wall) : 0.0 0.0 Time for overlaps (hamilt, cpu/wall) : 0.0 0.0 Time for distrib (hamilt, cpu/wall) : 0.0 0.0 number of local orbitals, nlo (hamilt) 25 allocate YL 0.1 MB dimensions 15 513 1 allocate phsc 0.0 MB dimensions 513 Time for alm (hns) : 0.0 Time 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)) : 0.030 4500.19 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.070 2571.54 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 TIME HAMILT (WALL) = 0.1, HNS = 0.0, HORB = 0.0, DIAG = 0.1 K= 1.00000 0.44444 0.00000 195 MATRIX SIZE 513 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.9133270 -0.7832226 -0.7728680 -0.7610413 -0.2642968 0.4147212 0.5314261 0.5401910 0.6677384 0.6751020 0.6935850 0.6950340 0.7085713 0.7116666 0.7314138 0.9269844 1.0033740 1.2211091 1.3353081 1.3507824 1.4726056 1.7040033 1.7687704 1.9433849 2.1940857 2.2578212 2.3090833 2.7178264 2.7198713 2.7707337 2.9298477 2.9305821 3.0337377 3.0994250 3.3308028 3.4331493 3.4984709 3.7237578 3.7515748 3.8006796 4.1189087 4.1981077 4.2055383 4.3901545 4.5784030 4.6119724 4.6836385 4.9566071 4.9799931 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 195 ===> TOTAL CPU TIME: 0.5 (INIT = 0.3 + K-POINTS = 0.2) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.3 + K-POINTS = 0.2) Maximum WALL clock time: 39.5794079303741 Maximum CPU time: 38.5400000000000