UO2-PM 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 7.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.09671 0.09671 0.09671 0.09671 -0.09671 0.09671 0.09671 0.09671 -0.09671 0.00000 5.17029 5.17029 5.17029 0.00000 5.17029 5.17029 5.17029 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.4835 E(BOTTOM)= -2.997 E(TOP)= -1.970 LOCAL ORBITAL :E1_0001: E( 1)= -0.4760 E(BOTTOM)= -1.482 E(TOP)= 0.530 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.4150 E(BOTTOM)= 0.415 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4100 E(BOTTOM)= 0.410 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.532153E+00 0.585654E+00 0.806039E-01 -0.248684E+00 0.679473E-01 6 6 6 1 0.245181E+00 -0.396049E+00 -0.224623E+00 -0.369514E+00 0.692427E-01 4 4 4 2 -0.531421E+00 0.146497E-02 0.109144E+00 0.337594E+00 0.153635E-01 3 3 3 3 -0.337080E+00 0.227476E-02 0.353713E+00 0.530377E+00 0.221529E+00 1 1 1 4 0.808841E+00 0.104806E+01 -0.543835E-01 -0.292450E+00 0.359749E-02 0 0 0 5 0.930180E+00 0.170380E+01 -0.353496E-01 -0.257769E+00 0.113381E-02 0 0 0 6 0.102252E+01 0.236708E+01 -0.268773E-01 -0.237802E+00 0.554326E-03 0 0 0 7 0.110233E+01 0.306123E+01 -0.216725E-01 -0.223050E+00 0.316673E-03 0 0 0 8 0.117442E+01 0.379086E+01 -0.180827E-01 -0.211228E+00 0.197772E-03 0 0 0 9 0.124103E+01 0.455680E+01 -0.154418E-01 -0.201347E+00 0.131186E-03 0 0 0 10 0.130344E+01 0.535870E+01 -0.134149E-01 -0.192865E+00 0.909765E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.176580E+00 0.271721E+00 0.496261E+00 -0.222330E+00 0 5 0 1 0.580973E-01 -0.648185E+00 0.975402E+00 0.579786E-01 0 4 0 LO COEFFICIENT: l,A,B,C 0 0.50241 -3.31698 0.00000 LO COEFFICIENT: l,A,B,C 0 0.27657 0.00000 0.83349 LO COEFFICIENT: l,A,B,C 1 0.96114 1.04910 0.00000 LO COEFFICIENT: l,A,B,C 1 0.30748 0.00000 -1.29762 LO COEFFICIENT: l,A,B,C 2 0.85616 4.16865 0.00000 LO COEFFICIENT: l,A,B,C 3 0.91242 0.86952 0.00000 POSSIBLE NONSPHERICAL CONTRIBUTIONS TO H: (L0,LL,LP,M, MM,MP, GNT, U V U, UE V UE, U V UE ) NUMBER OF RADIAL INTEGRALS FOR ATOM 1 = 26 :E0_0002: E( 0)= -0.6240 E(BOTTOM)= -1.128 E(TOP)= -0.120 APW+lo :E0_0002: E( 0)= 0.3000 LOCAL ORBITAL :E1_0002: E( 1)= 0.3000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.226358E+00 0.270150E+00 0.422290E+00 0.507379E+00 0.225788E+00 1 1 1 1 0.339523E+00 -0.182738E+00 -0.372119E+00 -0.474029E+00 0.196949E+00 0 0 0 2 0.820297E+00 0.647799E+00 -0.744797E-01 -0.337903E+00 0.527536E-02 0 0 0 3 0.965400E+00 0.128659E+01 -0.478189E-01 -0.300861E+00 0.170974E-02 0 0 0 4 0.108031E+01 0.198618E+01 -0.352137E-01 -0.276646E+00 0.782485E-03 0 0 0 5 0.118097E+01 0.275452E+01 -0.275802E-01 -0.258165E+00 0.418362E-03 0 0 0 6 0.127241E+01 0.358932E+01 -0.224376E-01 -0.243193E+00 0.246154E-03 0 0 0 7 0.135707E+01 0.448699E+01 -0.187474E-01 -0.230654E+00 0.154922E-03 0 0 0 8 0.143639E+01 0.544403E+01 -0.159822E-01 -0.219919E+00 0.102595E-03 0 0 0 9 0.151132E+01 0.645730E+01 -0.138423E-01 -0.210577E+00 0.707307E-04 0 0 0 10 0.158256E+01 0.752403E+01 -0.121438E-01 -0.202343E+00 0.503871E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.191262E+00 0.596881E+00 0.882971E+00 0.222788E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96906 0.51944 0.00000 LO COEFFICIENT: l,A,B,C 0 0.47190 0.00000 0.55849 LO COEFFICIENT: l,A,B,C 1 0.92690 0.84571 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 = 36 CPTIME ATPAR = 0.3 R-MT= 2.3600000 2.0900000 FRACTIONAL VOLUME WITHIN MT= 0.1991816 0.1383414 ONE/UNIT CELL VOLUME= 0.361763432E-02 LATTICE CONSTANTS ARE: 10.34059 10.34059 10.34059 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.08909 K= -1 -1 -1 IND= 8 1. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.06202 2. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.06202 3. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.06202 4. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.06202 5. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.06202 6. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.06202 7. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.06202 8. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.06202 K= 0 0 -2 IND= 6 1. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.03397 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= 0.03397 3. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.03397 4. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.03397 5. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= 0.03397 6. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.03397 K= 0 -2 -2 IND=12 1. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.01189 2. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.01189 3. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.01189 4. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.01189 5. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.01189 6. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.01189 7. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.01189 8. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.01189 9. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.01189 10. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.01189 11. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.01189 12. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.01189 K= -1 -1 -3 IND=24 1. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.01115 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.01115 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.01115 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.01115 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.01115 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.01115 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.01115 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.01115 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.01115 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.01115 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.01115 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.01115 13. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.01115 14. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.01115 15. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.01115 16. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.01115 17. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.01115 18. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.01115 19. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.01115 20. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.01115 21. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.01115 22. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.01115 23. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.01115 24. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.01115 K= -2 -2 -2 IND= 8 1. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.01581 2. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.01581 3. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.01581 4. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.01581 5. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.01581 6. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.01581 7. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.01581 8. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.01581 K= 0 0 -4 IND= 6 1. WAVE= 0 0 4 TAUP= 1.00000 WARPING= -0.00134 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= -0.00134 3. WAVE= 4 0 0 TAUP= 1.00000 WARPING= -0.00134 4. WAVE= -4 0 0 TAUP= 1.00000 WARPING= -0.00134 5. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= -0.00134 6. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= -0.00134 K= -1 -3 -3 IND=24 1. WAVE= -1 3 3 TAUP= 1.00000 WARPING= 0.00258 2. WAVE= 1 3 3 TAUP= 1.00000 WARPING= 0.00258 3. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= 0.00258 4. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= 0.00258 5. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= 0.00258 6. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= 0.00258 7. WAVE= 3 1 3 TAUP= 1.00000 WARPING= 0.00258 8. WAVE= -3 1 3 TAUP= 1.00000 WARPING= 0.00258 9. WAVE= 3 3 1 TAUP= 1.00000 WARPING= 0.00258 10. WAVE= -3 3 1 TAUP= 1.00000 WARPING= 0.00258 11. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= 0.00258 12. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= 0.00258 13. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= 0.00258 14. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= 0.00258 15. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= 0.00258 16. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= 0.00258 17. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= 0.00258 18. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= 0.00258 19. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= 0.00258 20. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= 0.00258 21. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= 0.00258 22. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= 0.00258 23. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= 0.00258 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= 0.00258 K= 0 -2 -4 IND=24 Matrix size 199 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 199 128 allocate hpanel 0.2 MB dimensions 199 128 allocate spanelus 0.2 MB dimensions 199 128 allocate slen 0.2 MB dimensions 199 128 allocate x2 0.2 MB dimensions 199 128 allocate legendre 2.5 MB dimensions 199 13 128 allocate al,bl (row) 0.1 MB dimensions 199 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 199 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 788.060 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1050.747 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 199 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.4367591 -0.6316380 -0.5899208 -0.5899208 -0.5899208 -0.5331387 0.3048910 0.3048910 0.3048910 0.5345939 0.5345939 0.5345939 0.8534163 0.8534163 0.8534163 0.8903572 0.9216601 0.9216601 0.9216601 1.0124693 1.0298728 1.0298728 1.5574518 1.5574518 1.5574518 1.7711309 1.7711309 1.7711309 2.1596758 2.4938475 2.4938475 2.5488219 2.5488219 2.5488219 3.0161390 3.0161390 3.0161390 3.1448162 3.1448162 3.1448162 3.2418992 3.5466771 3.5466771 3.6860218 3.6860218 3.6860218 3.6873819 3.6873819 3.6873819 3.7043588 3.7043588 3.8231360 4.0080141 4.0182721 4.0182721 4.0182721 4.0872748 4.0872748 4.0872748 4.2705884 4.2705884 4.2705884 4.4122488 4.4122488 4.4122488 4.7111068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 199 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 199 128 allocate hpanel 0.2 MB dimensions 199 128 allocate spanelus 0.2 MB dimensions 199 128 allocate slen 0.2 MB dimensions 199 128 allocate x2 0.2 MB dimensions 199 128 allocate legendre 2.5 MB dimensions 199 13 128 allocate al,bl (row) 0.1 MB dimensions 199 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 199 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 262.687 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.010 1050.747 Mflops Seclr4(Backtransform (CPU)) : 0.010 65.342 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.10000 0.10000 -0.10000 2 MATRIX SIZE 199 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.4361897 -0.6791764 -0.5915119 -0.5915119 -0.5492471 -0.5283693 0.3116158 0.3116158 0.3230383 0.5251420 0.5322959 0.5322959 0.8508627 0.8508627 0.8536171 0.8914982 0.9095513 0.9142713 0.9142713 1.0425348 1.0448205 1.0448205 1.5294353 1.5474599 1.5474599 1.7282228 1.7899716 1.7899716 2.2240909 2.4606480 2.4606480 2.5339116 2.5339116 2.5739065 2.9171718 2.9866286 2.9866286 3.1484128 3.2123101 3.2123101 3.2689311 3.5161381 3.5161381 3.5558759 3.5558759 3.6514968 3.6696056 3.6696056 3.6843893 3.7844007 3.7900307 3.7900307 3.9187540 4.0027374 4.0027374 4.0436703 4.1736055 4.1736055 4.2516127 4.3298815 4.3775860 4.3775860 4.4775620 4.4775620 4.4806530 4.7455565 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 201 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 201 128 allocate hpanel 0.2 MB dimensions 201 128 allocate spanelus 0.2 MB dimensions 201 128 allocate slen 0.2 MB dimensions 201 128 allocate x2 0.2 MB dimensions 201 128 allocate legendre 2.6 MB dimensions 201 13 128 allocate al,bl (row) 0.1 MB dimensions 201 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 201 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 541.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.20000 0.20000 -0.20000 3 MATRIX SIZE 201 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.4346956 -0.7341163 -0.5956182 -0.5956182 -0.5601056 -0.4664843 0.3289605 0.3289605 0.3697071 0.5052161 0.5270007 0.5270007 0.8431561 0.8431561 0.8541675 0.8798907 0.8995353 0.9055976 0.9055976 1.0712843 1.0712843 1.1081417 1.4728302 1.5221328 1.5221328 1.6485174 1.8453475 1.8453475 2.3391007 2.3731364 2.3731364 2.5306492 2.5306492 2.6084123 2.7765163 2.8836899 2.8836899 3.1589922 3.2883356 3.2883356 3.3434595 3.4696644 3.4696644 3.5077053 3.5077053 3.5161195 3.5768961 3.6184602 3.6184602 3.6843534 3.8386033 3.8386033 4.0519059 4.0754603 4.0754603 4.1536630 4.3542728 4.3542728 4.3545723 4.4786960 4.5078370 4.5078370 4.6862568 4.7061237 4.7061237 4.7621569 4.9872306 4.9872306 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 207 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 207 128 allocate hpanel 0.2 MB dimensions 207 128 allocate spanelus 0.2 MB dimensions 207 128 allocate slen 0.2 MB dimensions 207 128 allocate x2 0.2 MB dimensions 207 128 allocate legendre 2.6 MB dimensions 207 13 128 allocate al,bl (row) 0.1 MB dimensions 207 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 207 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 69 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 591.316 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.30000 0.30000 -0.30000 4 MATRIX SIZE 207 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.4328364 -0.7772064 -0.6005628 -0.6005628 -0.5786695 -0.4067593 0.3493662 0.3493662 0.4249755 0.4899310 0.5229290 0.5229290 0.8352416 0.8352416 0.8419831 0.8548193 0.9040813 0.9040813 0.9088653 1.0882548 1.0882548 1.1732248 1.4282282 1.4922620 1.4922620 1.5811430 1.9341188 1.9341188 2.2945347 2.2945347 2.4038721 2.4926394 2.5294838 2.5294838 2.7255983 2.7255983 2.8627098 3.1749877 3.2475341 3.2475341 3.3425547 3.3960853 3.3960853 3.4472007 3.5000910 3.5310685 3.5310685 3.6397666 3.7094421 3.7094421 3.9153753 3.9153753 4.0699288 4.2141826 4.2141826 4.3718881 4.4140138 4.5347980 4.5347980 4.6042167 4.6270821 4.6270821 4.6780807 4.8582185 4.8582185 4.8987351 4.9579209 4.9579209 4.9731123 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 204 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 204 128 allocate hpanel 0.2 MB dimensions 204 128 allocate spanelus 0.2 MB dimensions 204 128 allocate slen 0.2 MB dimensions 204 128 allocate x2 0.2 MB dimensions 204 128 allocate legendre 2.6 MB dimensions 204 13 128 allocate al,bl (row) 0.1 MB dimensions 204 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 204 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 848.966 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1131.955 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.40000 -0.40000 5 MATRIX SIZE 204 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.4313231 -0.8045665 -0.6044534 -0.6044534 -0.5927182 -0.3646661 0.3643384 0.3643384 0.4639147 0.4870481 0.5224877 0.5224877 0.8084866 0.8322448 0.8322448 0.8553801 0.9074262 0.9074262 0.9210773 1.0915092 1.0915092 1.2226905 1.3705914 1.4694400 1.4694400 1.5834033 2.0410883 2.0410883 2.2537146 2.2537146 2.2695968 2.4787085 2.4787085 2.5546159 2.6054240 2.6054240 2.9016114 3.1906191 3.2193172 3.2193172 3.3457778 3.3457778 3.3544026 3.4430552 3.4746174 3.4746174 3.5236153 3.6080272 3.8775633 3.8775633 4.0567009 4.0567009 4.1018366 4.3221428 4.3221428 4.3871480 4.4071183 4.4635252 4.6231338 4.6231338 4.7116420 4.7116420 4.8171061 4.9098617 4.9389016 4.9389016 4.9776154 4.9776154 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 198 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 198 128 allocate hpanel 0.2 MB dimensions 198 128 allocate spanelus 0.2 MB dimensions 198 128 allocate slen 0.2 MB dimensions 198 128 allocate x2 0.2 MB dimensions 198 128 allocate legendre 2.5 MB dimensions 198 13 128 allocate al,bl (row) 0.1 MB dimensions 198 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 198 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 517.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.50000 -0.50000 6 MATRIX SIZE 198 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.4307355 -0.8139425 -0.6058623 -0.6058623 -0.5978372 -0.3493951 0.3695181 0.3695181 0.4757682 0.4892684 0.5233860 0.5233860 0.7961572 0.8310166 0.8310166 0.8554691 0.9108810 0.9108810 0.9292503 1.0901993 1.0901993 1.2609823 1.3165916 1.4613948 1.4613948 1.6081157 2.1000812 2.1000812 2.1999836 2.2613697 2.2613697 2.3935110 2.3935110 2.5879690 2.5879690 2.6041748 2.8663124 3.1988443 3.2101911 3.2101911 3.3295282 3.3295282 3.4205400 3.4484330 3.4540393 3.4540393 3.5521119 3.5776645 3.9255032 3.9255032 4.1428258 4.2200696 4.2200696 4.2613126 4.2777392 4.2777392 4.3478515 4.4847366 4.6882277 4.6882277 4.7266034 4.7266034 4.8836846 4.9518615 4.9518615 4.9866874 4.9866874 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 199 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 199 128 allocate hpanel 0.2 MB dimensions 199 128 allocate spanelus 0.2 MB dimensions 199 128 allocate slen 0.2 MB dimensions 199 128 allocate x2 0.2 MB dimensions 199 128 allocate legendre 2.5 MB dimensions 199 13 128 allocate al,bl (row) 0.1 MB dimensions 199 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 199 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 525.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.20000 0.00000 0.00000 7 MATRIX SIZE 199 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.4360000 -0.6879087 -0.5939982 -0.5939982 -0.5387221 -0.5269591 0.3165953 0.3165953 0.3243370 0.5020408 0.5416738 0.5416738 0.8461842 0.8541141 0.8541141 0.8921752 0.9006761 0.9153703 0.9153703 1.0427086 1.0467870 1.0580662 1.5319230 1.5379127 1.5379127 1.7396382 1.7837065 1.7837065 2.2458512 2.4196071 2.5064137 2.5344903 2.5344903 2.5376365 2.9109570 2.9728156 2.9728156 3.1932587 3.1932587 3.2291104 3.2727015 3.4943473 3.5355008 3.5377125 3.5620298 3.5660835 3.5660835 3.7305717 3.7305717 3.7941604 3.8202979 3.8580179 3.9218694 3.9234728 3.9234728 4.1765967 4.1959093 4.1959093 4.2007591 4.3189625 4.4469592 4.4469592 4.4616433 4.4616433 4.5458603 4.7566650 4.9610850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 200 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 200 128 allocate hpanel 0.2 MB dimensions 200 128 allocate spanelus 0.2 MB dimensions 200 128 allocate slen 0.2 MB dimensions 200 128 allocate x2 0.2 MB dimensions 200 128 allocate legendre 2.5 MB dimensions 200 13 128 allocate al,bl (row) 0.1 MB dimensions 200 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 200 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 533.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.30000 0.10000 -0.10000 8 MATRIX SIZE 200 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4348120 -0.7287361 -0.6065691 -0.5987923 -0.5393721 -0.4779236 0.3308885 0.3329210 0.3607495 0.4722335 0.5433258 0.5451955 0.8377369 0.8514518 0.8544522 0.8872667 0.8945040 0.9023347 0.9075931 1.0665831 1.0694466 1.1049053 1.4819351 1.5145093 1.5206618 1.6909268 1.8119971 1.8280122 2.3258231 2.3404278 2.4605749 2.5093980 2.5285515 2.5937198 2.7682350 2.8996808 2.9416493 3.1945482 3.2118818 3.3244445 3.3339087 3.4318904 3.4592645 3.4647291 3.4941230 3.5523889 3.5731651 3.6170126 3.7189354 3.7739060 3.8120229 3.8163309 4.0031144 4.0231746 4.0671487 4.1906658 4.2794456 4.3068173 4.3659997 4.4135738 4.5432702 4.5456698 4.6044314 4.6495412 4.7247214 4.7847979 4.8081726 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 197 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 197 128 allocate hpanel 0.2 MB dimensions 197 128 allocate spanelus 0.2 MB dimensions 197 128 allocate slen 0.2 MB dimensions 197 128 allocate x2 0.2 MB dimensions 197 128 allocate legendre 2.5 MB dimensions 197 13 128 allocate al,bl (row) 0.1 MB dimensions 197 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 197 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 764.537 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1019.383 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.20000 -0.20000 9 MATRIX SIZE 197 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4330678 -0.7681049 -0.6300559 -0.6039358 -0.5369549 -0.4239840 0.3515918 0.3537362 0.4132637 0.4516824 0.5404020 0.5432677 0.8321722 0.8425175 0.8549939 0.8617091 0.8916555 0.9042757 0.9070723 1.0813283 1.0904177 1.1732675 1.4278729 1.4869458 1.4986893 1.6264255 1.8743073 1.9173122 2.2673757 2.2988166 2.4393905 2.4905341 2.5378190 2.5579743 2.7308260 2.7669964 2.9136544 3.1316315 3.1614100 3.2975778 3.3602279 3.3998920 3.4115235 3.4365184 3.4767741 3.5714334 3.6124814 3.6847487 3.6868193 3.7166018 3.8519424 3.8694673 4.0786758 4.1812470 4.1874436 4.2970777 4.3671262 4.4504197 4.4982532 4.5477979 4.5509737 4.7195109 4.7543957 4.7967498 4.8515619 4.8604225 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 203 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 203 128 allocate hpanel 0.2 MB dimensions 203 128 allocate spanelus 0.2 MB dimensions 203 128 allocate slen 0.2 MB dimensions 203 128 allocate x2 0.2 MB dimensions 203 128 allocate legendre 2.6 MB dimensions 203 13 128 allocate al,bl (row) 0.1 MB dimensions 203 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 203 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 836.543 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 557.695 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.30000 -0.30000 10 MATRIX SIZE 203 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4314418 -0.7961509 -0.6514660 -0.6075241 -0.5360132 -0.3803238 0.3692444 0.3709776 0.4378761 0.4677401 0.5364108 0.5405557 0.8183474 0.8275815 0.8402212 0.8549630 0.8934736 0.9040869 0.9201755 1.0853884 1.0989638 1.2270465 1.3830739 1.4651146 1.4816657 1.5946997 1.9674446 2.0360929 2.2265935 2.2285671 2.3102037 2.4171619 2.5576278 2.5695188 2.5943401 2.7236314 2.9553565 3.1048523 3.1064578 3.2333149 3.3041812 3.3332694 3.3985913 3.4755129 3.5091650 3.5358558 3.6068888 3.6732012 3.7914210 3.8823189 3.9595942 3.9620830 4.1256804 4.2529179 4.2701890 4.3667410 4.4150977 4.5291034 4.5531243 4.6051191 4.6865967 4.7134177 4.8277926 4.9048943 4.9181046 4.9380112 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 202 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 202 128 allocate hpanel 0.2 MB dimensions 202 128 allocate spanelus 0.2 MB dimensions 202 128 allocate slen 0.2 MB dimensions 202 128 allocate x2 0.2 MB dimensions 202 128 allocate legendre 2.6 MB dimensions 202 13 128 allocate al,bl (row) 0.1 MB dimensions 202 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 202 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 549.494 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.40000 -0.40000 11 MATRIX SIZE 202 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4305554 -0.8091869 -0.6640386 -0.6083161 -0.5353951 -0.3581935 0.3775446 0.3795671 0.4422741 0.4909097 0.5254721 0.5460647 0.7978086 0.8297483 0.8342807 0.8553129 0.8971198 0.9029042 0.9285702 1.0836288 1.1016714 1.2590649 1.3430707 1.4560875 1.4619171 1.6155521 2.0682335 2.1062769 2.1846809 2.2397378 2.2588596 2.2925423 2.4208685 2.5860201 2.5996695 2.7417527 2.9108721 3.0622325 3.1067539 3.1949176 3.2950100 3.4153388 3.4405221 3.4568555 3.4889457 3.5508429 3.5883736 3.6488245 3.8553692 3.9277233 4.0590509 4.1062991 4.1441315 4.2468583 4.3189992 4.3820865 4.3854535 4.5339387 4.5716934 4.5814681 4.7910591 4.8072091 4.8744502 4.9124589 4.9397351 4.9858023 4.9978141 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 200 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 200 128 allocate hpanel 0.2 MB dimensions 200 128 allocate spanelus 0.2 MB dimensions 200 128 allocate slen 0.2 MB dimensions 200 128 allocate x2 0.2 MB dimensions 200 128 allocate legendre 2.5 MB dimensions 200 13 128 allocate al,bl (row) 0.1 MB dimensions 200 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 200 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 533.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.50000 -0.50000 12 MATRIX SIZE 200 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4307403 -0.8058305 -0.6650153 -0.6059404 -0.5336308 -0.3639307 0.3762298 0.3775023 0.4470998 0.4851608 0.5127589 0.5548096 0.8028845 0.8320048 0.8335392 0.8553001 0.8993731 0.8999327 0.9265226 1.0795399 1.1053555 1.2514929 1.3557946 1.4624595 1.4628498 1.6076517 2.0209844 2.1094146 2.1878323 2.2567240 2.2618478 2.3576617 2.3918733 2.5958050 2.6284524 2.7080912 2.9345571 3.0486726 3.1289701 3.1815254 3.3284115 3.4022524 3.4256829 3.4274669 3.4779123 3.5875535 3.6111171 3.6398855 3.8473778 3.8887084 3.9780479 4.1639960 4.1806429 4.2544785 4.3008316 4.3701696 4.3849318 4.4709880 4.5403350 4.6215161 4.7910087 4.8031260 4.8567274 4.8786443 4.9206805 4.9925579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 204 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 204 128 allocate hpanel 0.2 MB dimensions 204 128 allocate spanelus 0.2 MB dimensions 204 128 allocate slen 0.2 MB dimensions 204 128 allocate x2 0.2 MB dimensions 204 128 allocate legendre 2.6 MB dimensions 204 13 128 allocate al,bl (row) 0.1 MB dimensions 204 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 204 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 565.978 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.60000 -0.60000 13 MATRIX SIZE 204 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4319463 -0.7866581 -0.6542685 -0.6013742 -0.5306299 -0.3962596 0.3632784 0.3654944 0.4431771 0.4639228 0.5049927 0.5595204 0.8227679 0.8379279 0.8385927 0.8554387 0.8944439 0.8998502 0.9156399 1.0765812 1.1043410 1.2128063 1.3981698 1.4805658 1.4843460 1.5955214 1.9092519 2.0232804 2.2099251 2.2806037 2.3846075 2.4335393 2.4928404 2.5998808 2.6560777 2.7170648 2.9461099 3.0696391 3.1813381 3.1941331 3.3338115 3.3817956 3.4011395 3.4318519 3.5219857 3.5585767 3.6536278 3.6570956 3.7308154 3.8018505 3.8401212 4.0236414 4.1254417 4.2268736 4.2748269 4.3791723 4.4247276 4.4280275 4.5586513 4.6095760 4.6378793 4.6921653 4.7452300 4.8949690 4.9212315 4.9518318 4.9551544 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 199 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 199 128 allocate hpanel 0.2 MB dimensions 199 128 allocate spanelus 0.2 MB dimensions 199 128 allocate slen 0.2 MB dimensions 199 128 allocate x2 0.2 MB dimensions 199 128 allocate legendre 2.5 MB dimensions 199 13 128 allocate al,bl (row) 0.1 MB dimensions 199 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 199 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 525.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.70000 -0.70000 14 MATRIX SIZE 199 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4336887 -0.7540975 -0.6339033 -0.5961570 -0.5281848 -0.4468241 0.3408504 0.3474378 0.3960692 0.4769184 0.5084968 0.5578770 0.8330557 0.8461218 0.8553127 0.8718082 0.8959500 0.8969124 0.9065761 1.0713525 1.0908868 1.1505822 1.4433764 1.4950088 1.5135027 1.6441442 1.8247282 1.9141616 2.2595359 2.3653001 2.4463320 2.4672006 2.5539517 2.6037715 2.6819389 2.8533359 2.8870323 3.1267528 3.2201957 3.2712388 3.3699922 3.4017729 3.4600901 3.4772793 3.5290153 3.5491162 3.5740250 3.6363761 3.6737661 3.7100319 3.7549507 3.9261963 4.0443381 4.1280253 4.1837999 4.2766754 4.2777567 4.4063029 4.5136574 4.5221596 4.5720571 4.6842678 4.7016646 4.7379533 4.8127177 4.8260777 4.8845190 4.9161452 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 200 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 200 128 allocate hpanel 0.2 MB dimensions 200 128 allocate spanelus 0.2 MB dimensions 200 128 allocate slen 0.2 MB dimensions 200 128 allocate x2 0.2 MB dimensions 200 128 allocate legendre 2.5 MB dimensions 200 13 128 allocate al,bl (row) 0.1 MB dimensions 200 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 200 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 68 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 533.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.80000 -0.80000 15 MATRIX SIZE 200 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.4353128 -0.7134692 -0.6087038 -0.5923635 -0.5314675 -0.5013710 0.3207022 0.3266765 0.3478922 0.5022505 0.5196168 0.5487992 0.8425850 0.8500499 0.8547833 0.8931125 0.8968050 0.9023313 0.9103175 1.0568417 1.0664499 1.0829711 1.4977260 1.5195639 1.5381275 1.6990563 1.7876433 1.8335785 2.2863079 2.3984691 2.4640138 2.4740299 2.5706364 2.5869524 2.7939520 2.9373185 2.9551262 3.1907029 3.1990892 3.3059113 3.3147585 3.4477111 3.4584963 3.5010848 3.5138085 3.6042854 3.6600532 3.6662914 3.6666267 3.7099261 3.7177486 3.8567645 3.9832035 4.0660393 4.0938300 4.1140507 4.1145946 4.3309911 4.3711757 4.3856097 4.4696840 4.4723971 4.5736315 4.6024406 4.6411684 4.7789710 4.9652055 4.9917785 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 199 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 199 128 allocate hpanel 0.2 MB dimensions 199 128 allocate spanelus 0.2 MB dimensions 199 128 allocate slen 0.2 MB dimensions 199 128 allocate x2 0.2 MB dimensions 199 128 allocate legendre 2.5 MB dimensions 199 13 128 allocate al,bl (row) 0.1 MB dimensions 199 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 199 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 525.373 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.00000 0.00000 16 MATRIX SIZE 199 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.4340032 -0.7492624 -0.6043834 -0.6043834 -0.5526381 -0.4470176 0.3497571 0.3497571 0.3772319 0.4280375 0.5581052 0.5581052 0.8296744 0.8540874 0.8540874 0.8782638 0.8988967 0.9004882 0.9004882 1.0605397 1.0884487 1.1423833 1.4598564 1.4949803 1.4949803 1.7286851 1.8113032 1.8113032 2.2719578 2.3625594 2.5072074 2.5072074 2.5173148 2.5205605 2.8077946 2.8708589 2.8708589 3.2283231 3.2283231 3.3041989 3.3376395 3.3642754 3.4344360 3.4555011 3.4555011 3.4590420 3.5957638 3.6681270 3.7814317 3.8232262 3.8232262 3.8933764 3.8933764 4.0497999 4.1014846 4.2928656 4.3186379 4.3186379 4.4386738 4.4495122 4.5433452 4.5433452 4.5908491 4.8149227 4.8149227 4.8274087 4.8768383 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 203 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 203 128 allocate hpanel 0.2 MB dimensions 203 128 allocate spanelus 0.2 MB dimensions 203 128 allocate slen 0.2 MB dimensions 203 128 allocate x2 0.2 MB dimensions 203 128 allocate legendre 2.6 MB dimensions 203 13 128 allocate al,bl (row) 0.1 MB dimensions 203 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 203 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 557.695 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.10000 -0.10000 17 MATRIX SIZE 203 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4325803 -0.7762036 -0.6320781 -0.6101626 -0.5384041 -0.4102112 0.3700270 0.3725868 0.3965059 0.4201206 0.5609803 0.5619917 0.8226719 0.8463717 0.8521056 0.8733571 0.8807871 0.8938222 0.9077196 1.0593902 1.1118087 1.2072141 1.4037271 1.4713426 1.4787495 1.7072125 1.8431837 1.8707969 2.2021162 2.2943262 2.4144446 2.5049027 2.5426498 2.6011664 2.7592825 2.7897232 2.9140111 3.0742809 3.1360036 3.2987013 3.3162331 3.3663546 3.4138347 3.4657802 3.4979171 3.5085866 3.5860520 3.7273798 3.7290935 3.8491407 3.8987771 3.9300021 3.9650745 4.1308032 4.1417408 4.2277546 4.3926187 4.4130344 4.4867753 4.5804272 4.6208502 4.6535796 4.7833493 4.8037624 4.9512371 4.9780985 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 207 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 207 128 allocate hpanel 0.2 MB dimensions 207 128 allocate spanelus 0.2 MB dimensions 207 128 allocate slen 0.2 MB dimensions 207 128 allocate x2 0.2 MB dimensions 207 128 allocate legendre 2.6 MB dimensions 207 13 128 allocate al,bl (row) 0.1 MB dimensions 207 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 207 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 591.316 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.20000 -0.20000 18 MATRIX SIZE 207 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4310739 -0.7951050 -0.6727699 -0.6139474 -0.5103177 -0.3828736 0.3691504 0.3935812 0.4046621 0.4667718 0.5516153 0.5618566 0.8199751 0.8273353 0.8503097 0.8559539 0.8735787 0.8925007 0.9212446 1.0621193 1.1253667 1.2625123 1.3560031 1.4520406 1.4829733 1.6639157 1.9102779 1.9776377 2.1620342 2.1893579 2.2996869 2.4692666 2.5210294 2.6057686 2.6646993 2.8468134 2.9490564 3.0306171 3.0361133 3.2328083 3.2577061 3.3581066 3.4109275 3.4343752 3.5438751 3.5586086 3.6501513 3.7530064 3.8466586 3.9171858 3.9307238 3.9669466 4.0391466 4.0925881 4.2602466 4.2778131 4.4100547 4.4958110 4.5568624 4.6420653 4.6590649 4.8284496 4.8499739 4.8958854 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 208 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 208 128 allocate hpanel 0.2 MB dimensions 208 128 allocate spanelus 0.2 MB dimensions 208 128 allocate slen 0.2 MB dimensions 208 128 allocate x2 0.2 MB dimensions 208 128 allocate legendre 2.6 MB dimensions 208 13 128 allocate al,bl (row) 0.1 MB dimensions 208 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 208 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 899.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 599.927 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.30000 -0.30000 19 MATRIX SIZE 208 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4300637 -0.8016699 -0.7051949 -0.6144643 -0.4877535 -0.3703135 0.3720441 0.4070329 0.4167685 0.4971720 0.5311237 0.5661188 0.8052248 0.8249192 0.8431001 0.8496067 0.8750528 0.8898034 0.9325304 1.0661289 1.1300623 1.2681191 1.3456711 1.4428017 1.4968344 1.6477743 2.0068999 2.0534899 2.1341095 2.1649811 2.2070086 2.3324945 2.4879877 2.5775699 2.6166370 2.8874566 2.9425050 2.9565919 3.0929131 3.1686855 3.2367670 3.3736795 3.4380009 3.4743700 3.5818271 3.6072186 3.6609047 3.7771931 3.8027934 3.9416695 3.9612124 4.0661637 4.1102031 4.1181795 4.2707783 4.4100975 4.4253186 4.4856160 4.5375781 4.6863800 4.7387307 4.7952659 4.8629492 4.9253282 4.9392209 4.9891381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 206 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 206 128 allocate hpanel 0.2 MB dimensions 206 128 allocate spanelus 0.2 MB dimensions 206 128 allocate slen 0.2 MB dimensions 206 128 allocate x2 0.2 MB dimensions 206 128 allocate legendre 2.6 MB dimensions 206 13 128 allocate al,bl (row) 0.1 MB dimensions 206 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 206 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 582.788 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.40000 -0.40000 20 MATRIX SIZE 206 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4299418 -0.7968660 -0.7210294 -0.6115081 -0.4733354 -0.3772752 0.3868660 0.4088688 0.4142048 0.4994190 0.5062274 0.5786212 0.8003910 0.8322829 0.8368139 0.8507505 0.8754708 0.8863164 0.9343315 1.0647499 1.1313942 1.2678746 1.3484698 1.4470817 1.4993594 1.6474839 1.9620159 2.1061975 2.1503782 2.2195675 2.2316063 2.3125021 2.3305308 2.6062739 2.6342388 2.8680826 2.8846550 3.0349214 3.0563129 3.1412624 3.2477569 3.4086720 3.4789363 3.4812525 3.5810040 3.6290132 3.6845587 3.7846889 3.8108148 3.8759493 3.9251855 4.0322584 4.1884333 4.1935457 4.3283569 4.3324912 4.4225020 4.4897839 4.5312652 4.6638571 4.7199568 4.7850110 4.8345959 4.8814208 4.9706985 4.9964505 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 203 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 203 128 allocate hpanel 0.2 MB dimensions 203 128 allocate spanelus 0.2 MB dimensions 203 128 allocate slen 0.2 MB dimensions 203 128 allocate x2 0.2 MB dimensions 203 128 allocate legendre 2.6 MB dimensions 203 13 128 allocate al,bl (row) 0.1 MB dimensions 203 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 203 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 557.695 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.50000 -0.50000 21 MATRIX SIZE 203 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4307494 -0.7861223 -0.7131965 -0.6060472 -0.4688556 -0.4023721 0.3883869 0.3938853 0.4217667 0.4756341 0.4916229 0.5868210 0.8125597 0.8396391 0.8430224 0.8520290 0.8737503 0.8844698 0.9250099 1.0616408 1.1270759 1.2672414 1.3560170 1.4653705 1.4959850 1.6449664 1.8601861 2.1340272 2.1445094 2.2353840 2.3119596 2.3250030 2.4249932 2.5850860 2.7239195 2.8054520 2.8744360 3.0542330 3.0968131 3.1487924 3.2627629 3.3431500 3.4706625 3.5159975 3.5503322 3.6108921 3.6753384 3.7646204 3.8175672 3.8201330 3.8968536 4.0430949 4.1175462 4.2386642 4.2636735 4.3677070 4.3804554 4.4487293 4.5302788 4.5684263 4.6138871 4.7799185 4.7974113 4.9285460 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 200 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 200 128 allocate hpanel 0.2 MB dimensions 200 128 allocate spanelus 0.2 MB dimensions 200 128 allocate slen 0.2 MB dimensions 200 128 allocate x2 0.2 MB dimensions 200 128 allocate legendre 2.5 MB dimensions 200 13 128 allocate al,bl (row) 0.1 MB dimensions 200 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 200 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 533.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.60000 -0.60000 22 MATRIX SIZE 200 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.4321827 -0.7725519 -0.6810276 -0.6001633 -0.4854581 -0.4298026 0.3660481 0.3711305 0.4353180 0.4462673 0.4943576 0.5805177 0.8219453 0.8442633 0.8559804 0.8658047 0.8765753 0.8861329 0.9137393 1.0651684 1.1128282 1.2183627 1.3933065 1.4870429 1.4912807 1.6569097 1.8061920 2.0170593 2.1813603 2.3060982 2.3917992 2.4545378 2.5353911 2.5484619 2.7173442 2.8064254 2.9510568 2.9613025 3.1792425 3.1839026 3.2902096 3.4426880 3.4732694 3.4901358 3.5650904 3.5815619 3.5935452 3.5984977 3.7740852 3.7922170 3.8185178 4.0195935 4.0395276 4.1832102 4.2779386 4.2949444 4.3753366 4.4325821 4.5603820 4.5860358 4.6429794 4.6648325 4.6648673 4.8211845 4.9233836 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 204 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 204 128 allocate hpanel 0.2 MB dimensions 204 128 allocate spanelus 0.2 MB dimensions 204 128 allocate slen 0.2 MB dimensions 204 128 allocate x2 0.2 MB dimensions 204 128 allocate legendre 2.6 MB dimensions 204 13 128 allocate al,bl (row) 0.1 MB dimensions 204 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 204 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 565.978 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.00000 0.00000 23 MATRIX SIZE 204 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.4315349 -0.7961763 -0.6166576 -0.6166576 -0.5686619 -0.3747258 0.3501721 0.3989671 0.3989671 0.4471796 0.5697888 0.5697888 0.8144288 0.8455258 0.8455258 0.8631062 0.8880893 0.8880893 0.9157476 1.0334220 1.1394751 1.2747634 1.3569070 1.4521387 1.4521387 1.7818362 1.8415634 1.8415634 2.1299635 2.1872822 2.4873267 2.4873267 2.5158470 2.6616153 2.7612454 2.7612454 2.9285981 3.0660728 3.0660728 3.2237221 3.2538198 3.3258308 3.3856530 3.3964244 3.5743181 3.6260549 3.6260549 3.8104817 3.8287846 3.8402327 3.8402327 3.9441410 4.0010344 4.0010344 4.2359173 4.2699661 4.4567123 4.4567123 4.5865375 4.6379533 4.6379533 4.6910106 4.7738060 4.9356213 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 207 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 207 128 allocate hpanel 0.2 MB dimensions 207 128 allocate spanelus 0.2 MB dimensions 207 128 allocate slen 0.2 MB dimensions 207 128 allocate x2 0.2 MB dimensions 207 128 allocate legendre 2.6 MB dimensions 207 13 128 allocate al,bl (row) 0.1 MB dimensions 207 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 207 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 886.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1182.632 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.10000 -0.10000 24 MATRIX SIZE 207 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4303397 -0.8104067 -0.6536215 -0.6210668 -0.5421280 -0.3511579 0.3250027 0.4248940 0.4272382 0.4834533 0.5624904 0.5678220 0.8105108 0.8326879 0.8395782 0.8593485 0.8780016 0.8872453 0.9281344 1.0256837 1.1583332 1.3006852 1.3393692 1.4361282 1.4614538 1.7620734 1.8740711 1.9073732 2.0728749 2.0834139 2.3956710 2.4921599 2.5189517 2.6640586 2.6908422 2.8274325 2.9514594 2.9813147 3.0607677 3.1930153 3.2682804 3.2859264 3.3699745 3.4004864 3.4847885 3.7110924 3.7117528 3.7603800 3.8604546 3.8855752 3.9457699 3.9584099 4.0692852 4.0859263 4.2677423 4.2971960 4.4960853 4.5235531 4.5549441 4.6465067 4.7126543 4.7658623 4.9011205 4.9702269 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 210 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 210 128 allocate hpanel 0.2 MB dimensions 210 128 allocate spanelus 0.2 MB dimensions 210 128 allocate slen 0.2 MB dimensions 210 128 allocate x2 0.2 MB dimensions 210 128 allocate legendre 2.7 MB dimensions 210 13 128 allocate al,bl (row) 0.1 MB dimensions 210 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 210 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 308.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 617.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.20000 -0.20000 25 MATRIX SIZE 210 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4294512 -0.8107805 -0.7027153 -0.6218207 -0.4978847 -0.3490537 0.3234296 0.4442918 0.4449572 0.5103152 0.5370653 0.5664651 0.8144493 0.8174384 0.8375543 0.8528346 0.8667232 0.8858677 0.9408388 1.0366419 1.1637193 1.2609655 1.3438346 1.4276776 1.5385105 1.7197538 1.9220977 1.9452201 2.0555705 2.0759783 2.2936738 2.4018977 2.5181611 2.5889167 2.6283183 2.8535519 2.8976638 3.0551686 3.1744859 3.1797944 3.1992177 3.3418452 3.3993530 3.4071801 3.4796968 3.6056600 3.7094081 3.7695956 3.9143578 3.9629978 4.0442986 4.0772863 4.1053121 4.1704720 4.2107057 4.2747673 4.4400615 4.5037122 4.5800583 4.7103848 4.7334186 4.8024827 4.8735674 4.9053825 4.9331340 4.9965297 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 210 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 210 128 allocate hpanel 0.2 MB dimensions 210 128 allocate spanelus 0.2 MB dimensions 210 128 allocate slen 0.2 MB dimensions 210 128 allocate x2 0.2 MB dimensions 210 128 allocate legendre 2.7 MB dimensions 210 13 128 allocate al,bl (row) 0.1 MB dimensions 210 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 210 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 926.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1234.800 Mflops Seclr4(Backtransform (CPU)) : 0.010 71.662 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.30000 -0.30000 26 MATRIX SIZE 210 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4292112 -0.7946660 -0.7433734 -0.6186954 -0.4570467 -0.3700203 0.3445072 0.4371820 0.4523943 0.5019273 0.5165059 0.5790061 0.8039510 0.8284638 0.8380890 0.8470368 0.8593945 0.8821678 0.9449973 1.0484470 1.1595330 1.2589984 1.3288645 1.4295678 1.5912879 1.6967095 1.8580579 2.0484537 2.1061784 2.1195220 2.2270672 2.3226201 2.4379148 2.5913946 2.5987343 2.8222436 2.8685132 3.1272334 3.1360996 3.1612561 3.2514533 3.3796383 3.4522459 3.4887027 3.5260638 3.5987637 3.6713463 3.8055850 3.8522016 3.9680034 3.9730624 4.0098874 4.1750853 4.2192485 4.2460689 4.2930723 4.4987746 4.5133985 4.6139594 4.6170731 4.6454842 4.6997385 4.8299929 4.9002979 4.9563401 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 206 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 206 128 allocate hpanel 0.2 MB dimensions 206 128 allocate spanelus 0.2 MB dimensions 206 128 allocate slen 0.2 MB dimensions 206 128 allocate x2 0.2 MB dimensions 206 128 allocate legendre 2.6 MB dimensions 206 13 128 allocate al,bl (row) 0.1 MB dimensions 206 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 206 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 291.394 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 582.788 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.40000 -0.40000 27 MATRIX SIZE 206 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.4297079 -0.7730114 -0.7602128 -0.6127236 -0.4260469 -0.4100883 0.3791849 0.4162067 0.4325433 0.4853063 0.5017219 0.5921745 0.8041095 0.8379581 0.8441911 0.8498192 0.8535483 0.8805502 0.9369572 1.0536130 1.1471421 1.2825927 1.3250438 1.4438445 1.5519875 1.6922545 1.8254202 2.1280687 2.1541797 2.1711855 2.2505673 2.3023940 2.3505376 2.5834582 2.6997742 2.7716314 2.8613400 3.1208740 3.1231584 3.1728109 3.2375279 3.3336465 3.4320705 3.5059239 3.5507960 3.6888496 3.8001142 3.8028721 3.8082518 3.8473595 3.9510737 3.9805336 4.1555852 4.1619532 4.2354927 4.3736197 4.4581261 4.4923355 4.5251091 4.5777480 4.6451589 4.7353969 4.7994523 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 208 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 208 128 allocate hpanel 0.2 MB dimensions 208 128 allocate spanelus 0.2 MB dimensions 208 128 allocate slen 0.2 MB dimensions 208 128 allocate x2 0.2 MB dimensions 208 128 allocate legendre 2.6 MB dimensions 208 13 128 allocate al,bl (row) 0.1 MB dimensions 208 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 208 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 599.927 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.00000 0.00000 28 MATRIX SIZE 208 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.4295272 -0.8253801 -0.6262008 -0.6262008 -0.5807980 -0.3221762 0.2931444 0.4560001 0.4560001 0.5094181 0.5604771 0.5604771 0.8042251 0.8304818 0.8304818 0.8558753 0.8888271 0.8888271 0.9402254 0.9952941 1.1832808 1.2532670 1.4232552 1.4232552 1.4500572 1.8376735 1.8655201 1.8655201 1.9432509 2.0275191 2.4812177 2.4812177 2.5232141 2.6757294 2.6757294 2.8569795 2.9357684 2.9357684 3.0591907 3.1666107 3.2140476 3.2949485 3.3336751 3.3412028 3.5499496 3.6104806 3.8274707 3.8274707 3.8475837 3.8475837 3.9656719 4.0383044 4.1644066 4.1644066 4.1989001 4.5118763 4.5709205 4.5709205 4.5900434 4.6275263 4.6275263 4.7378013 4.8359466 4.9299850 4.9299850 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 208 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 208 128 allocate hpanel 0.2 MB dimensions 208 128 allocate spanelus 0.2 MB dimensions 208 128 allocate slen 0.2 MB dimensions 208 128 allocate x2 0.2 MB dimensions 208 128 allocate legendre 2.6 MB dimensions 208 13 128 allocate al,bl (row) 0.1 MB dimensions 208 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 208 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 899.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1199.855 Mflops Seclr4(Backtransform (CPU)) : 0.010 70.304 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.10000 -0.10000 29 MATRIX SIZE 208 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4289492 -0.8280998 -0.6656199 -0.6275982 -0.5454291 -0.3159761 0.2857645 0.4775146 0.4798071 0.5266295 0.5386796 0.5511794 0.8069147 0.8214643 0.8274227 0.8536138 0.8803861 0.8882670 0.9528866 0.9994532 1.1907534 1.2214321 1.3892627 1.4167508 1.5780236 1.7904623 1.8054903 1.8954665 1.9713827 2.0120839 2.4230332 2.4705737 2.4942280 2.6264790 2.6371817 2.8744457 2.8896546 3.0435143 3.1060615 3.1906478 3.2406173 3.2481932 3.3418686 3.3460141 3.4330217 3.5732945 3.8565633 3.8999239 3.9074394 3.9116510 3.9824377 4.0979390 4.1530407 4.2164115 4.2609751 4.4327298 4.4544029 4.5342666 4.6172129 4.6738118 4.6933903 4.8283679 4.8412830 4.8716359 4.9248270 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 210 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 210 128 allocate hpanel 0.2 MB dimensions 210 128 allocate spanelus 0.2 MB dimensions 210 128 allocate slen 0.2 MB dimensions 210 128 allocate x2 0.2 MB dimensions 210 128 allocate legendre 2.7 MB dimensions 210 13 128 allocate al,bl (row) 0.1 MB dimensions 210 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 210 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 308.700 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 617.400 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.20000 -0.20000 30 MATRIX SIZE 210 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.4288307 -0.8156852 -0.7135369 -0.6247896 -0.4947150 -0.3355520 0.3048185 0.4670249 0.4916506 0.5021559 0.5282826 0.5618820 0.8111603 0.8187058 0.8289366 0.8503951 0.8666273 0.8842268 0.9543627 1.0254030 1.1814551 1.2268587 1.3505165 1.4181610 1.6705162 1.7410719 1.7528375 1.9654330 2.0367959 2.0531694 2.3192446 2.3684060 2.5359904 2.5449449 2.5960277 2.8455833 2.8783327 3.1146247 3.1610355 3.2069019 3.2887326 3.3349601 3.3670227 3.3933514 3.4060164 3.5737508 3.6874781 3.9139313 3.9188357 4.0261366 4.0333728 4.0487956 4.0753147 4.2099617 4.2582125 4.3999140 4.4783900 4.5492099 4.5700456 4.6241354 4.6931307 4.7626061 4.7894820 4.8094491 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 220 allocate HS 0.4 MB allocate Z 1.7 MB allocate spanel 0.2 MB dimensions 220 128 allocate hpanel 0.2 MB dimensions 220 128 allocate spanelus 0.2 MB dimensions 220 128 allocate slen 0.2 MB dimensions 220 128 allocate x2 0.2 MB dimensions 220 128 allocate legendre 2.8 MB dimensions 220 13 128 allocate al,bl (row) 0.1 MB dimensions 220 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 220 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 709.867 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.00000 0.00000 31 MATRIX SIZE 220 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -2.4287679 -0.8353050 -0.6298156 -0.6298156 -0.5852687 -0.3025211 0.2719679 0.4965675 0.4965675 0.5344010 0.5364390 0.5364390 0.7968213 0.8225572 0.8225572 0.8502104 0.8888280 0.8888280 0.9582324 0.9788291 1.2007500 1.2028055 1.4130703 1.4130703 1.6364120 1.6932252 1.8748524 1.8748524 1.9002051 1.9892863 2.4813829 2.4813829 2.5280927 2.6412632 2.6412632 2.8886947 2.8886947 3.0088810 3.0336361 3.1859050 3.2036848 3.2821571 3.3017112 3.3203574 3.4197777 3.6229441 3.8283860 3.8283860 3.9506286 3.9506286 4.0543161 4.0896446 4.1401053 4.3391386 4.3391386 4.3987760 4.3987760 4.4978238 4.6952575 4.7078263 4.7078263 4.8203491 4.8254291 4.8254291 4.8479074 4.9506075 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 198 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 198 128 allocate hpanel 0.2 MB dimensions 198 128 allocate spanelus 0.2 MB dimensions 198 128 allocate slen 0.2 MB dimensions 198 128 allocate x2 0.2 MB dimensions 198 128 allocate legendre 2.5 MB dimensions 198 13 128 allocate al,bl (row) 0.1 MB dimensions 198 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 198 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 258.746 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 517.493 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.40000 0.20000 0.00000 32 MATRIX SIZE 198 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4334986 -0.7569039 -0.6365021 -0.6007845 -0.5229221 -0.4437613 0.3492774 0.3548422 0.3967347 0.4392016 0.5336275 0.5651696 0.8292102 0.8484502 0.8547852 0.8817866 0.8893233 0.8915859 0.9060806 1.0706575 1.0922046 1.1618188 1.4366740 1.4891552 1.5024170 1.6833934 1.8061092 1.8940117 2.2488609 2.3691123 2.4013437 2.4924116 2.5880433 2.5945336 2.6712171 2.8667400 2.9042768 3.1198578 3.1659606 3.3007709 3.3435485 3.4380792 3.4428571 3.4909474 3.4937166 3.5388578 3.5483791 3.6623790 3.6693881 3.7189237 3.8713740 3.9279947 4.0125793 4.0856813 4.1660859 4.2845438 4.3257390 4.3454943 4.4737414 4.5028396 4.6024659 4.6273678 4.7165022 4.7798886 4.7980242 4.8880494 4.9284528 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 206 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 206 128 allocate hpanel 0.2 MB dimensions 206 128 allocate spanelus 0.2 MB dimensions 206 128 allocate slen 0.2 MB dimensions 206 128 allocate x2 0.2 MB dimensions 206 128 allocate legendre 2.6 MB dimensions 206 13 128 allocate al,bl (row) 0.1 MB dimensions 206 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 206 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 874.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1165.575 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.50000 0.30000 -0.10000 33 MATRIX SIZE 206 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.4318823 -0.7814862 -0.6717959 -0.6058186 -0.5027626 -0.4088862 0.3729956 0.3752196 0.4181838 0.4451959 0.5225083 0.5739301 0.8212155 0.8395348 0.8527436 0.8576258 0.8814321 0.8877263 0.9146655 1.0710311 1.1100533 1.2291656 1.3844366 1.4744847 1.4860792 1.6505381 1.8497112 1.9957498 2.1873424 2.2862491 2.3394070 2.4665268 2.5065967 2.5906618 2.7129853 2.8021469 2.9392055 3.0199120 3.0901561 3.2108476 3.3359418 3.3923256 3.4173118 3.4707434 3.5237804 3.5966131 3.6474181 3.6766104 3.7041559 3.8326974 3.8480359 4.0168256 4.1033237 4.1746863 4.1998694 4.2980394 4.3887760 4.4340331 4.5008792 4.5910747 4.6576067 4.7772906 4.7944911 4.8450799 4.9369575 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 206 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 206 128 allocate hpanel 0.2 MB dimensions 206 128 allocate spanelus 0.2 MB dimensions 206 128 allocate slen 0.2 MB dimensions 206 128 allocate x2 0.2 MB dimensions 206 128 allocate legendre 2.6 MB dimensions 206 13 128 allocate al,bl (row) 0.1 MB dimensions 206 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 206 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 874.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 582.788 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.40000 -0.20000 34 MATRIX SIZE 206 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.4305630 -0.7970911 -0.6969222 -0.6103776 -0.4920408 -0.3805342 0.3856020 0.3925263 0.4144062 0.4838381 0.5171426 0.5723632 0.8086484 0.8288949 0.8417500 0.8525598 0.8825352 0.8881272 0.9268604 1.0725804 1.1176757 1.2636392 1.3553882 1.4554050 1.4863616 1.6307144 1.9448658 2.0992582 2.1561947 2.2239212 2.2363624 2.3648927 2.4497624 2.5352754 2.7022091 2.8188270 2.9513764 2.9994617 3.0551591 3.1786378 3.3257609 3.3442947 3.3753463 3.4989419 3.5557755 3.6184395 3.7025752 3.7451097 3.7686682 3.8482503 3.9470470 4.0664406 4.1306565 4.1895202 4.2873903 4.3429736 4.4122612 4.5188275 4.5378445 4.5649381 4.7206406 4.7814338 4.8777769 4.9037742 4.9597425 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 200 allocate HS 0.3 MB allocate Z 1.5 MB allocate spanel 0.2 MB dimensions 200 128 allocate hpanel 0.2 MB dimensions 200 128 allocate spanelus 0.2 MB dimensions 200 128 allocate slen 0.2 MB dimensions 200 128 allocate x2 0.2 MB dimensions 200 128 allocate legendre 2.5 MB dimensions 200 13 128 allocate al,bl (row) 0.1 MB dimensions 200 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 200 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 266.667 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 533.333 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.50000 -0.30000 35 MATRIX SIZE 200 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4300515 -0.8023514 -0.7059244 -0.6120912 -0.4889831 -0.3694824 0.3920995 0.3952185 0.4160593 0.4971311 0.5192253 0.5684657 0.7994285 0.8305847 0.8368526 0.8528838 0.8846013 0.8897562 0.9338858 1.0752457 1.1189135 1.2653744 1.3506940 1.4485797 1.4806784 1.6391244 2.0479077 2.0666551 2.1655016 2.1676306 2.2893249 2.2895042 2.3642074 2.5250763 2.6817258 2.8800075 2.9280463 2.9817205 3.0152337 3.1689347 3.3038417 3.3707490 3.4405473 3.5104139 3.5836949 3.6037113 3.7125980 3.7330643 3.7620931 3.9237922 3.9428056 4.0385174 4.1737702 4.2176914 4.3082573 4.3911476 4.4310180 4.5091541 4.5317874 4.6641266 4.7397610 4.7962650 4.8460631 4.9336458 4.9563323 4.9722970 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 206 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 206 128 allocate hpanel 0.2 MB dimensions 206 128 allocate spanelus 0.2 MB dimensions 206 128 allocate slen 0.2 MB dimensions 206 128 allocate x2 0.2 MB dimensions 206 128 allocate legendre 2.6 MB dimensions 206 13 128 allocate al,bl (row) 0.1 MB dimensions 206 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 206 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 582.788 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.60000 0.20000 0.00000 36 MATRIX SIZE 206 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4312672 -0.7937956 -0.6625985 -0.6145646 -0.5201279 -0.3833003 0.3607483 0.3983303 0.4016775 0.4568948 0.5490228 0.5761492 0.8167463 0.8396766 0.8459193 0.8683568 0.8751274 0.8815701 0.9179095 1.0516976 1.1311148 1.2724730 1.3500337 1.4568786 1.4693191 1.7216459 1.8370663 1.9425943 2.1422771 2.1991491 2.3683760 2.4545652 2.5428860 2.6138951 2.7716888 2.7930109 2.9458878 3.0124102 3.0291755 3.2294037 3.3260845 3.3343846 3.3694742 3.4935946 3.4939599 3.6126223 3.6209541 3.7179302 3.8267525 3.8668271 3.9256613 4.0037868 4.0399376 4.0941164 4.1817970 4.2774198 4.3738654 4.5030512 4.5203641 4.5964992 4.7604019 4.7686722 4.8789888 4.8940840 4.9486349 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 206 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 206 128 allocate hpanel 0.2 MB dimensions 206 128 allocate spanelus 0.2 MB dimensions 206 128 allocate slen 0.2 MB dimensions 206 128 allocate x2 0.2 MB dimensions 206 128 allocate legendre 2.6 MB dimensions 206 13 128 allocate al,bl (row) 0.1 MB dimensions 206 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 206 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 874.182 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 582.788 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.70000 0.30000 -0.10000 37 MATRIX SIZE 206 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.4300691 -0.8005861 -0.7035421 -0.6188579 -0.4851648 -0.3719151 0.3508019 0.4169118 0.4263825 0.4919907 0.5326744 0.5765871 0.8138234 0.8264428 0.8427112 0.8559470 0.8696657 0.8807711 0.9318994 1.0561256 1.1400642 1.2900591 1.3242966 1.4416826 1.5063878 1.7014700 1.8858962 2.0111391 2.1000792 2.1473985 2.2755953 2.4303749 2.4667013 2.5441643 2.6892664 2.8964367 2.9167824 3.0185305 3.0882821 3.1655238 3.2878549 3.3232853 3.3931659 3.4356662 3.5703607 3.6526543 3.6751108 3.7368646 3.8060978 3.9510082 3.9750338 4.0146056 4.1113379 4.1927450 4.2333450 4.3097208 4.4014385 4.4134662 4.5304205 4.6822722 4.7887291 4.8127275 4.8735906 4.9860144 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 205 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 205 128 allocate hpanel 0.2 MB dimensions 205 128 allocate spanelus 0.2 MB dimensions 205 128 allocate slen 0.2 MB dimensions 205 128 allocate x2 0.2 MB dimensions 205 128 allocate legendre 2.6 MB dimensions 205 13 128 allocate al,bl (row) 0.1 MB dimensions 205 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 205 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 574.342 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.40000 -0.20000 38 MATRIX SIZE 205 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.4294409 -0.7948616 -0.7362794 -0.6197548 -0.4543319 -0.3775302 0.3595774 0.4169708 0.4412349 0.5068862 0.5203178 0.5746419 0.8040824 0.8279477 0.8434126 0.8459881 0.8686288 0.8796696 0.9413974 1.0639131 1.1418729 1.2678088 1.3265200 1.4354665 1.5538617 1.6807505 1.9640737 1.9792793 2.1104931 2.1806993 2.2244918 2.3304200 2.4368678 2.4964817 2.6355061 2.8620180 2.9274863 3.0462806 3.1105240 3.2121838 3.2543180 3.3703915 3.3834836 3.5026860 3.5952485 3.6320353 3.7030655 3.7347508 3.8233692 3.9466534 3.9771577 4.0468635 4.0757422 4.1396057 4.3359303 4.3861220 4.4375698 4.4864789 4.5895000 4.6300470 4.7253400 4.7631219 4.8366109 4.9244022 4.9625747 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 208 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 208 128 allocate hpanel 0.2 MB dimensions 208 128 allocate spanelus 0.2 MB dimensions 208 128 allocate slen 0.2 MB dimensions 208 128 allocate x2 0.2 MB dimensions 208 128 allocate legendre 2.6 MB dimensions 208 13 128 allocate al,bl (row) 0.1 MB dimensions 208 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 208 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 599.927 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.50000 -0.30000 39 MATRIX SIZE 208 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.4296333 -0.7856686 -0.7454942 -0.6166312 -0.4386730 -0.3957842 0.3780792 0.4061845 0.4345039 0.4994840 0.5072129 0.5845231 0.8047235 0.8327140 0.8435435 0.8458523 0.8660311 0.8764926 0.9376854 1.0645030 1.1380695 1.2788339 1.3231902 1.4412581 1.5474183 1.6816301 1.8812147 2.0731254 2.1347797 2.1710209 2.2725815 2.3389807 2.3488812 2.5127992 2.6665639 2.8466497 2.9323793 3.0016147 3.1471016 3.2046745 3.2503781 3.3471747 3.4198729 3.4861948 3.5880568 3.6810321 3.7237027 3.7520527 3.7943570 3.9188783 3.9637521 4.0480045 4.0753554 4.1232523 4.3069207 4.3813353 4.4435018 4.4662932 4.5492852 4.6279589 4.7122135 4.7681371 4.8364891 4.9513155 4.9869636 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 209 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 209 128 allocate hpanel 0.2 MB dimensions 209 128 allocate spanelus 0.2 MB dimensions 209 128 allocate slen 0.2 MB dimensions 209 128 allocate x2 0.2 MB dimensions 209 128 allocate legendre 2.7 MB dimensions 209 13 128 allocate al,bl (row) 0.1 MB dimensions 209 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 209 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 608.622 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.60000 -0.40000 40 MATRIX SIZE 209 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4305705 -0.7861785 -0.7174767 -0.6109596 -0.4590860 -0.4044044 0.3881165 0.4020168 0.4060836 0.4780001 0.5059239 0.5885356 0.8123074 0.8378168 0.8456764 0.8553411 0.8669248 0.8766602 0.9258482 1.0641364 1.1273144 1.2825102 1.3373424 1.4582104 1.5030445 1.6835825 1.8294346 2.0820249 2.1534004 2.2365314 2.2441645 2.3953344 2.4430071 2.5260729 2.7733778 2.8449002 2.8737517 3.0203454 3.0874348 3.1539433 3.2662789 3.3733107 3.4567353 3.4620511 3.6181067 3.6272985 3.6740734 3.7056112 3.7351481 3.8964163 3.9812645 4.0706511 4.1114567 4.1200032 4.2571951 4.3041878 4.3503075 4.4685348 4.5017821 4.6580250 4.7090834 4.7516337 4.7820124 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 207 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 207 128 allocate hpanel 0.2 MB dimensions 207 128 allocate spanelus 0.2 MB dimensions 207 128 allocate slen 0.2 MB dimensions 207 128 allocate x2 0.2 MB dimensions 207 128 allocate legendre 2.6 MB dimensions 207 13 128 allocate al,bl (row) 0.1 MB dimensions 207 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 207 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 886.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 591.316 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.20000 0.00000 41 MATRIX SIZE 207 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4294516 -0.8173540 -0.6803805 -0.6259562 -0.5206982 -0.3374611 0.3085213 0.4468645 0.4567854 0.5094689 0.5442937 0.5654836 0.8106915 0.8252677 0.8319271 0.8560744 0.8755780 0.8832921 0.9415550 1.0228785 1.1712414 1.2582416 1.3585480 1.4273081 1.5194753 1.7778313 1.8665584 1.9044481 2.0228985 2.0593168 2.3747109 2.4517281 2.4902000 2.6044482 2.6488360 2.8451101 2.9743758 3.0149494 3.1418425 3.1609544 3.2285187 3.2812132 3.3242569 3.4287917 3.4955225 3.5936164 3.7612614 3.8102212 3.8649220 3.9431026 4.0279442 4.0365336 4.0727005 4.2237041 4.2680333 4.3724622 4.4330767 4.4333528 4.5465054 4.7006321 4.7776020 4.8356674 4.8732281 4.9558053 4.9879652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 207 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 207 128 allocate hpanel 0.2 MB dimensions 207 128 allocate spanelus 0.2 MB dimensions 207 128 allocate slen 0.2 MB dimensions 207 128 allocate x2 0.2 MB dimensions 207 128 allocate legendre 2.6 MB dimensions 207 13 128 allocate al,bl (row) 0.1 MB dimensions 207 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 207 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 591.316 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.30000 -0.10000 42 MATRIX SIZE 207 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.4289472 -0.8096551 -0.7215796 -0.6272194 -0.4780261 -0.3478395 0.3160465 0.4476020 0.4802400 0.5183365 0.5253396 0.5600041 0.8106287 0.8216772 0.8312587 0.8516158 0.8673355 0.8803666 0.9512957 1.0403536 1.1692147 1.2405515 1.3331650 1.4236290 1.6232122 1.7464170 1.8345373 1.9133346 2.0539404 2.1135837 2.2865222 2.3873317 2.4854365 2.5295287 2.5685951 2.8129056 3.0039895 3.0896148 3.1747344 3.2044838 3.2706361 3.2992784 3.3835141 3.4552348 3.4776897 3.5353520 3.7042231 3.7975080 3.9081952 3.9578685 4.0125222 4.0904922 4.1318756 4.2128891 4.3001407 4.3250281 4.4604490 4.4942725 4.5618826 4.6516288 4.7167631 4.7932426 4.8373834 4.8920080 4.9439810 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 207 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 207 128 allocate hpanel 0.2 MB dimensions 207 128 allocate spanelus 0.2 MB dimensions 207 128 allocate slen 0.2 MB dimensions 207 128 allocate x2 0.2 MB dimensions 207 128 allocate legendre 2.6 MB dimensions 207 13 128 allocate al,bl (row) 0.1 MB dimensions 207 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 207 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 886.974 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1182.632 Mflops Seclr4(Backtransform (CPU)) : 0.010 69.630 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.40000 -0.20000 43 MATRIX SIZE 207 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4290155 -0.7870016 -0.7571772 -0.6234410 -0.4376965 -0.3794617 0.3434946 0.4278954 0.4761857 0.4964022 0.5207087 0.5743292 0.8052946 0.8323451 0.8330282 0.8533313 0.8569206 0.8767830 0.9487633 1.0564082 1.1568629 1.2607850 1.3098225 1.4281356 1.6330768 1.7247670 1.8163540 1.9928898 2.1033494 2.1592318 2.2338261 2.3407349 2.4196160 2.5166997 2.5663749 2.8073634 2.9691313 3.0499106 3.1982184 3.2527015 3.2684422 3.4059503 3.4168201 3.4577110 3.5192104 3.6127459 3.6281880 3.7480795 3.9117833 3.9330727 3.9979285 4.0265057 4.0829747 4.2174666 4.3378530 4.3785293 4.4017723 4.5264547 4.5715889 4.6385293 4.6503802 4.7939217 4.8113456 4.8787572 4.9767612 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 208 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 208 128 allocate hpanel 0.2 MB dimensions 208 128 allocate spanelus 0.2 MB dimensions 208 128 allocate slen 0.2 MB dimensions 208 128 allocate x2 0.2 MB dimensions 208 128 allocate legendre 2.6 MB dimensions 208 13 128 allocate al,bl (row) 0.1 MB dimensions 208 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 208 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 599.927 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.20000 0.00000 44 MATRIX SIZE 208 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.4287567 -0.8253905 -0.6866276 -0.6302812 -0.5213482 -0.3200778 0.2886154 0.4759440 0.4985411 0.5297406 0.5302605 0.5415773 0.8112714 0.8171854 0.8263175 0.8518014 0.8769896 0.8838881 0.9577058 1.0103671 1.1891279 1.2138031 1.3688408 1.4175717 1.6895885 1.7002588 1.8034257 1.8786205 2.0145448 2.0274307 2.3979048 2.4503431 2.4619712 2.5846778 2.5997461 2.8115128 3.0230662 3.1109095 3.1245925 3.1838142 3.1982401 3.2715523 3.2972127 3.4024183 3.4162900 3.5910305 3.7920794 3.8500653 3.9110468 3.9894745 4.0483612 4.0907894 4.1554307 4.1885008 4.2845271 4.4026565 4.4502839 4.5746539 4.6188496 4.6469631 4.6667221 4.7439990 4.9144174 4.9373267 4.9638562 4.9674698 4.9972407 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 213 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 213 128 allocate hpanel 0.2 MB dimensions 213 128 allocate spanelus 0.2 MB dimensions 213 128 allocate slen 0.2 MB dimensions 213 128 allocate x2 0.2 MB dimensions 213 128 allocate legendre 2.7 MB dimensions 213 13 128 allocate al,bl (row) 0.1 MB dimensions 213 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 213 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 322.120 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.000 Seclr4(Compute eigenvalues (CPU)) : 0.020 644.240 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.80000 0.40000 0.00000 45 MATRIX SIZE 213 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4292587 -0.7938797 -0.7408666 -0.6249575 -0.4447443 -0.3795396 0.3456386 0.4201223 0.4616172 0.5129064 0.5149310 0.5735368 0.8072896 0.8299355 0.8330968 0.8528968 0.8682935 0.8684130 0.9433096 1.0640576 1.1449692 1.2761127 1.3044418 1.4323825 1.5845626 1.7331435 1.8592609 1.9599370 2.0949105 2.2044044 2.2204171 2.3981661 2.4165272 2.4642815 2.5917036 2.8796819 2.9208154 3.1186046 3.1978890 3.2039630 3.2654628 3.3182127 3.3729549 3.4658163 3.5608663 3.6135149 3.6887454 3.7155829 3.8795948 3.9484704 3.9800050 3.9828227 4.1479775 4.1982588 4.3204991 4.3473126 4.4043437 4.4329581 4.5242964 4.6971443 4.7403783 4.7876752 4.9023797 4.9236018 4.9754795 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 210 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 210 128 allocate hpanel 0.2 MB dimensions 210 128 allocate spanelus 0.2 MB dimensions 210 128 allocate slen 0.2 MB dimensions 210 128 allocate x2 0.2 MB dimensions 210 128 allocate legendre 2.7 MB dimensions 210 13 128 allocate al,bl (row) 0.1 MB dimensions 210 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 210 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 926.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.010 1234.800 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 0.90000 0.50000 -0.10000 46 MATRIX SIZE 210 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.4289395 -0.7793602 -0.7666341 -0.6275879 -0.4133888 -0.3982947 0.3476031 0.4151861 0.4816069 0.5084931 0.5235420 0.5638889 0.8055990 0.8297102 0.8338442 0.8529308 0.8639408 0.8687564 0.9497070 1.0713082 1.1460223 1.2710408 1.2873312 1.4283853 1.6438167 1.7232611 1.8936454 1.8947228 2.1377123 2.1463617 2.2498168 2.3632984 2.4138356 2.4479349 2.5281747 2.8766802 2.8915480 3.1634260 3.2383257 3.2464445 3.3237184 3.3415316 3.3471539 3.5259975 3.5437085 3.5652954 3.6537034 3.6594613 3.9055260 3.9108422 3.9933048 4.0101060 4.1169199 4.1996180 4.3704234 4.3994450 4.4573119 4.5195889 4.5204782 4.6321022 4.6822248 4.7497792 4.8451205 4.8950455 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 208 allocate HS 0.3 MB allocate Z 1.6 MB allocate spanel 0.2 MB dimensions 208 128 allocate hpanel 0.2 MB dimensions 208 128 allocate spanelus 0.2 MB dimensions 208 128 allocate slen 0.2 MB dimensions 208 128 allocate x2 0.2 MB dimensions 208 128 allocate legendre 2.6 MB dimensions 208 13 128 allocate al,bl (row) 0.1 MB dimensions 208 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.1 MB dimensions 15 208 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.0 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.0 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.0 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.010 899.891 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.020 599.927 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.0, HORB = 0.0, DIAG = 0.0 K= 1.00000 0.40000 0.00000 47 MATRIX SIZE 208 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.4287531 -0.7961150 -0.7488759 -0.6311321 -0.4403402 -0.3692024 0.3279799 0.4296075 0.5046448 0.5160228 0.5269426 0.5454062 0.8079350 0.8276155 0.8285986 0.8547939 0.8672196 0.8695695 0.9551121 1.0618070 1.1582339 1.2463998 1.3000065 1.4243816 1.6930083 1.7617030 1.8086881 1.8713783 2.0866327 2.1917230 2.2166189 2.4212012 2.4317604 2.4688934 2.4715660 2.8311123 2.9584034 3.2094870 3.2445879 3.2680814 3.2688009 3.2973042 3.4325198 3.4842040 3.5041920 3.5562927 3.5577351 3.7089958 3.8747151 3.9700105 3.9842229 4.0440874 4.2058450 4.2076116 4.3771036 4.3895805 4.4614040 4.4864002 4.5883235 4.6296643 4.6451311 4.6854011 4.7911977 4.9871566 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 47 ===> TOTAL CPU TIME: 0.4 (INIT = 0.3 + K-POINTS = 0.0) > SUM OF WALL CLOCK TIMES: 0.4 (INIT = 0.4 + K-POINTS = 0.0) Maximum WALL clock time: 2.91970801353455 Maximum CPU time: 2.81000000000000