NpO2-PM 0 F TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 9.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 -0.09742 0.09742 0.09742 0.09742 -0.09742 0.09742 0.09742 0.09742 -0.09742 0.00000 5.13221 5.13221 5.13221 0.00000 5.13221 5.13221 5.13221 0.00000 :E0_0001: E( 0)= 0.3000 APW+lo :E0_0001: E( 0)= -2.6095 E(BOTTOM)= -3.091 E(TOP)= -2.128 LOCAL ORBITAL :E1_0001: E( 1)= -0.5140 E(BOTTOM)= -1.494 E(TOP)= 0.466 APW+lo :E1_0001: E( 1)= 0.3000 LOCAL ORBITAL :E3_0001: E( 3)= 0.3950 E(BOTTOM)= 0.395 E(TOP)= -200.000 APW+lo :E2_0001: E( 2)= 0.4350 E(BOTTOM)= 0.435 E(TOP)= -200.000 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.556958E+00 0.571371E+00 0.647335E-01 -0.261490E+00 0.593708E-01 6 6 6 1 0.243852E+00 -0.393773E+00 -0.229969E+00 -0.377634E+00 0.710413E-01 4 4 4 2 -0.534544E+00 0.138613E-02 0.111165E+00 0.341398E+00 0.155355E-01 3 3 3 3 -0.324518E+00 0.248449E-02 0.382133E+00 0.559973E+00 0.250924E+00 1 1 1 4 0.823502E+00 0.109433E+01 -0.535618E-01 -0.292950E+00 0.339884E-02 0 0 0 5 0.945033E+00 0.176168E+01 -0.349461E-01 -0.258391E+00 0.107744E-02 0 0 0 6 0.103786E+01 0.243755E+01 -0.266245E-01 -0.238486E+00 0.529132E-03 0 0 0 7 0.111827E+01 0.314538E+01 -0.214949E-01 -0.223756E+00 0.303128E-03 0 0 0 8 0.119099E+01 0.388969E+01 -0.179489E-01 -0.211940E+00 0.189673E-03 0 0 0 9 0.125823E+01 0.467126E+01 -0.153363E-01 -0.202055E+00 0.125987E-03 0 0 0 10 0.132127E+01 0.548969E+01 -0.133289E-01 -0.193565E+00 0.874608E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 -0.171619E+00 0.266190E+00 0.463563E+00 -0.211356E+00 0 5 0 1 0.426739E-01 -0.661592E+00 0.972109E+00 0.624791E-01 0 4 0 LO COEFFICIENT: l,A,B,C 0 0.43053 -3.70423 0.00000 LO COEFFICIENT: l,A,B,C 0 0.26224 0.00000 0.85106 LO COEFFICIENT: l,A,B,C 1 0.96230 1.02040 0.00000 LO COEFFICIENT: l,A,B,C 1 0.21061 0.00000 -1.20352 LO COEFFICIENT: l,A,B,C 2 0.85774 4.12451 0.00000 LO COEFFICIENT: l,A,B,C 3 0.92020 0.78146 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)= -0.5680 E(BOTTOM)= -1.080 E(TOP)= -0.056 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 -0.228553E+00 0.274829E+00 0.419242E+00 0.507180E+00 0.219177E+00 1 1 1 1 0.361982E+00 -0.158863E+00 -0.359856E+00 -0.480637E+00 0.181848E+00 0 0 0 2 0.830165E+00 0.674596E+00 -0.736676E-01 -0.338288E+00 0.507795E-02 0 0 0 3 0.974995E+00 0.131938E+01 -0.474516E-01 -0.301274E+00 0.165715E-02 0 0 0 4 0.109008E+01 0.202622E+01 -0.349959E-01 -0.277078E+00 0.760897E-03 0 0 0 5 0.119106E+01 0.280288E+01 -0.274344E-01 -0.258606E+00 0.407633E-03 0 0 0 6 0.128288E+01 0.364696E+01 -0.223325E-01 -0.243635E+00 0.240167E-03 0 0 0 7 0.136795E+01 0.455478E+01 -0.186676E-01 -0.231095E+00 0.151302E-03 0 0 0 8 0.144769E+01 0.552277E+01 -0.159192E-01 -0.220355E+00 0.100271E-03 0 0 0 9 0.152304E+01 0.654775E+01 -0.137910E-01 -0.211006E+00 0.691675E-04 0 0 0 10 0.159470E+01 0.762688E+01 -0.121011E-01 -0.202764E+00 0.492956E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.162261E+00 0.594846E+00 0.899912E+00 0.203941E+00 0 2 0 LO COEFFICIENT: l,A,B,C 0 0.96894 0.52823 0.00000 LO COEFFICIENT: l,A,B,C 0 0.42566 0.00000 0.59956 LO COEFFICIENT: l,A,B,C 1 0.91902 0.92445 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= 2.3400000 2.0800000 FRACTIONAL VOLUME WITHIN MT= 0.1985143 0.1394229 ONE/UNIT CELL VOLUME= 0.369875535E-02 LATTICE CONSTANTS ARE: 10.26443 10.26443 10.26443 K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= 0.12385 K= -1 -1 -1 IND= 8 1. WAVE= -1 -1 -1 TAUP= 1.00000 WARPING= -0.06843 2. WAVE= -1 1 1 TAUP= 1.00000 WARPING= -0.06843 3. WAVE= 1 1 1 TAUP= 1.00000 WARPING= -0.06843 4. WAVE= 1 -1 1 TAUP= 1.00000 WARPING= -0.06843 5. WAVE= 1 1 -1 TAUP= 1.00000 WARPING= -0.06843 6. WAVE= -1 -1 1 TAUP= 1.00000 WARPING= -0.06843 7. WAVE= -1 1 -1 TAUP= 1.00000 WARPING= -0.06843 8. WAVE= 1 -1 -1 TAUP= 1.00000 WARPING= -0.06843 K= 0 0 -2 IND= 6 1. WAVE= 0 0 -2 TAUP= 1.00000 WARPING= 0.03798 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= 0.03798 3. WAVE= 0 0 2 TAUP= 1.00000 WARPING= 0.03798 4. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.03798 5. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.03798 6. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= 0.03798 K= 0 -2 -2 IND=12 1. WAVE= 0 -2 -2 TAUP= 1.00000 WARPING= 0.00770 2. WAVE= 0 2 2 TAUP= 1.00000 WARPING= 0.00770 3. WAVE= 2 0 2 TAUP= 1.00000 WARPING= 0.00770 4. WAVE= 2 2 0 TAUP= 1.00000 WARPING= 0.00770 5. WAVE= -2 0 2 TAUP= 1.00000 WARPING= 0.00770 6. WAVE= -2 2 0 TAUP= 1.00000 WARPING= 0.00770 7. WAVE= 0 -2 2 TAUP= 1.00000 WARPING= 0.00770 8. WAVE= 0 2 -2 TAUP= 1.00000 WARPING= 0.00770 9. WAVE= 2 -2 0 TAUP= 1.00000 WARPING= 0.00770 10. WAVE= 2 0 -2 TAUP= 1.00000 WARPING= 0.00770 11. WAVE= -2 -2 0 TAUP= 1.00000 WARPING= 0.00770 12. WAVE= -2 0 -2 TAUP= 1.00000 WARPING= 0.00770 K= -1 -1 -3 IND=24 1. WAVE= -1 -1 -3 TAUP= 1.00000 WARPING= 0.01112 2. WAVE= -1 3 1 TAUP= 1.00000 WARPING= 0.01112 3. WAVE= 1 1 3 TAUP= 1.00000 WARPING= 0.01112 4. WAVE= 1 3 1 TAUP= 1.00000 WARPING= 0.01112 5. WAVE= 1 -1 3 TAUP= 1.00000 WARPING= 0.01112 6. WAVE= 1 3 -1 TAUP= 1.00000 WARPING= 0.01112 7. WAVE= -1 -1 3 TAUP= 1.00000 WARPING= 0.01112 8. WAVE= -1 3 -1 TAUP= 1.00000 WARPING= 0.01112 9. WAVE= 3 -1 1 TAUP= 1.00000 WARPING= 0.01112 10. WAVE= 3 1 -1 TAUP= 1.00000 WARPING= 0.01112 11. WAVE= -3 -1 1 TAUP= 1.00000 WARPING= 0.01112 12. WAVE= -3 1 -1 TAUP= 1.00000 WARPING= 0.01112 13. WAVE= -1 1 3 TAUP= 1.00000 WARPING= 0.01112 14. WAVE= 3 1 1 TAUP= 1.00000 WARPING= 0.01112 15. WAVE= -3 1 1 TAUP= 1.00000 WARPING= 0.01112 16. WAVE= 3 -1 -1 TAUP= 1.00000 WARPING= 0.01112 17. WAVE= -3 -1 -1 TAUP= 1.00000 WARPING= 0.01112 18. WAVE= -1 -3 1 TAUP= 1.00000 WARPING= 0.01112 19. WAVE= 1 -3 1 TAUP= 1.00000 WARPING= 0.01112 20. WAVE= -1 1 -3 TAUP= 1.00000 WARPING= 0.01112 21. WAVE= 1 1 -3 TAUP= 1.00000 WARPING= 0.01112 22. WAVE= 1 -3 -1 TAUP= 1.00000 WARPING= 0.01112 23. WAVE= -1 -3 -1 TAUP= 1.00000 WARPING= 0.01112 24. WAVE= 1 -1 -3 TAUP= 1.00000 WARPING= 0.01112 K= -2 -2 -2 IND= 8 1. WAVE= -2 -2 -2 TAUP= 1.00000 WARPING= 0.01648 2. WAVE= -2 2 2 TAUP= 1.00000 WARPING= 0.01648 3. WAVE= 2 2 2 TAUP= 1.00000 WARPING= 0.01648 4. WAVE= 2 -2 2 TAUP= 1.00000 WARPING= 0.01648 5. WAVE= 2 2 -2 TAUP= 1.00000 WARPING= 0.01648 6. WAVE= -2 -2 2 TAUP= 1.00000 WARPING= 0.01648 7. WAVE= -2 2 -2 TAUP= 1.00000 WARPING= 0.01648 8. WAVE= 2 -2 -2 TAUP= 1.00000 WARPING= 0.01648 K= 0 0 -4 IND= 6 1. WAVE= 0 0 -4 TAUP= 1.00000 WARPING= 0.00106 2. WAVE= 0 4 0 TAUP= 1.00000 WARPING= 0.00106 3. WAVE= 0 0 4 TAUP= 1.00000 WARPING= 0.00106 4. WAVE= 4 0 0 TAUP= 1.00000 WARPING= 0.00106 5. WAVE= -4 0 0 TAUP= 1.00000 WARPING= 0.00106 6. WAVE= 0 -4 0 TAUP= 1.00000 WARPING= 0.00106 K= -1 -3 -3 IND=24 1. WAVE= -1 -3 -3 TAUP= 1.00000 WARPING= 0.00362 2. WAVE= -1 3 3 TAUP= 1.00000 WARPING= 0.00362 3. WAVE= 1 3 3 TAUP= 1.00000 WARPING= 0.00362 4. WAVE= 3 -1 3 TAUP= 1.00000 WARPING= 0.00362 5. WAVE= 3 3 -1 TAUP= 1.00000 WARPING= 0.00362 6. WAVE= -3 -1 3 TAUP= 1.00000 WARPING= 0.00362 7. WAVE= -3 3 -1 TAUP= 1.00000 WARPING= 0.00362 8. WAVE= 3 1 3 TAUP= 1.00000 WARPING= 0.00362 9. WAVE= -3 1 3 TAUP= 1.00000 WARPING= 0.00362 10. WAVE= 3 3 1 TAUP= 1.00000 WARPING= 0.00362 11. WAVE= -3 3 1 TAUP= 1.00000 WARPING= 0.00362 12. WAVE= -1 -3 3 TAUP= 1.00000 WARPING= 0.00362 13. WAVE= 1 -3 3 TAUP= 1.00000 WARPING= 0.00362 14. WAVE= -1 3 -3 TAUP= 1.00000 WARPING= 0.00362 15. WAVE= 1 3 -3 TAUP= 1.00000 WARPING= 0.00362 16. WAVE= 3 -3 -1 TAUP= 1.00000 WARPING= 0.00362 17. WAVE= 3 -1 -3 TAUP= 1.00000 WARPING= 0.00362 18. WAVE= -3 -3 -1 TAUP= 1.00000 WARPING= 0.00362 19. WAVE= -3 -1 -3 TAUP= 1.00000 WARPING= 0.00362 20. WAVE= 3 -3 1 TAUP= 1.00000 WARPING= 0.00362 21. WAVE= 3 1 -3 TAUP= 1.00000 WARPING= 0.00362 22. WAVE= -3 -3 1 TAUP= 1.00000 WARPING= 0.00362 23. WAVE= -3 1 -3 TAUP= 1.00000 WARPING= 0.00362 24. WAVE= 1 -3 -3 TAUP= 1.00000 WARPING= 0.00362 K= 0 -2 -4 IND=24 Matrix size 369 allocate HS 1.0 MB allocate Z 4.2 MB allocate spanel 0.4 MB dimensions 369 128 allocate hpanel 0.4 MB dimensions 369 128 allocate spanelus 0.4 MB dimensions 369 128 allocate slen 0.4 MB dimensions 369 128 allocate x2 0.4 MB dimensions 369 128 allocate legendre 4.7 MB dimensions 369 13 128 allocate al,bl (row) 0.1 MB dimensions 369 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 369 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) : 1.5 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.040 418.695 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 456.758 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.690 97.089 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 1.5, HORB = 0.0, DIAG = 0.8 K= 0.00000 0.00000 0.00000 1 MATRIX SIZE 369 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -2.5581794 -0.6064771 -0.6064771 -0.6064771 -0.5834092 -0.4752710 0.3600470 0.3600470 0.3600470 0.5718320 0.5718320 0.5718320 0.7936822 0.7936822 0.7936822 0.8324465 0.8877249 0.8877249 0.8877249 1.0799158 1.0870488 1.0870488 1.6154578 1.6154578 1.6154578 1.8298420 1.8298420 1.8298420 2.2281705 2.5652547 2.5652547 2.6366492 2.6366492 2.6366492 3.0811847 3.0811847 3.0811847 3.2172673 3.2172673 3.2172673 3.3370526 3.6301547 3.6301547 3.7683077 3.7683077 3.7683077 3.7906122 3.7906122 3.7906122 3.8004720 3.8004720 3.8951046 4.1196907 4.1266722 4.1266722 4.1266722 4.1971391 4.1971391 4.1971391 4.3693221 4.3693221 4.3693221 4.5043413 4.5043413 4.5043413 4.8085479 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 383 allocate HS 1.1 MB allocate Z 4.4 MB allocate spanel 0.4 MB dimensions 383 128 allocate hpanel 0.4 MB dimensions 383 128 allocate spanelus 0.4 MB dimensions 383 128 allocate slen 0.4 MB dimensions 383 128 allocate x2 0.4 MB dimensions 383 128 allocate legendre 4.9 MB dimensions 383 13 128 allocate al,bl (row) 0.1 MB dimensions 383 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 383 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.3 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) : 0.3 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 936.365 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.110 510.744 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.730 102.615 Mflops Seclr4(Backtransform (CPU)) : 0.010 242.037 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.3, HORB = 0.0, DIAG = 0.9 K= 0.10000 0.10000 -0.10000 2 MATRIX SIZE 383 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.5577240 -0.6612944 -0.6078811 -0.6078811 -0.5276419 -0.4777208 0.3665446 0.3665446 0.3772901 0.5644232 0.5705112 0.5705112 0.7924997 0.7924997 0.7937867 0.8342935 0.8740519 0.8792663 0.8792663 1.1005176 1.1005176 1.1099920 1.5857151 1.6048024 1.6048024 1.7869954 1.8496936 1.8496936 2.2943176 2.5317370 2.5317370 2.6180563 2.6180563 2.6605234 2.9813063 3.0530569 3.0530569 3.2222238 3.2881762 3.2881762 3.3658112 3.5999265 3.5999265 3.6462667 3.6462667 3.7514147 3.7633134 3.7654076 3.7654076 3.8827029 3.8827029 3.8929102 3.9941009 4.1071348 4.1071348 4.1520027 4.2823074 4.2823074 4.3486363 4.4313907 4.4776103 4.4776103 4.5724421 4.5724421 4.5868623 4.8436381 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 392 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 392 128 allocate hpanel 0.4 MB dimensions 392 128 allocate spanelus 0.4 MB dimensions 392 128 allocate slen 0.4 MB dimensions 392 128 allocate x2 0.4 MB dimensions 392 128 allocate legendre 5.0 MB dimensions 392 13 128 allocate al,bl (row) 0.1 MB dimensions 392 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 392 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2007.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 669.292 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.630 127.484 Mflops Seclr4(Backtransform (CPU)) : 0.010 253.546 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.7 K= 0.20000 0.20000 -0.20000 3 MATRIX SIZE 392 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.5565291 -0.7170753 -0.6115072 -0.6115072 -0.5092350 -0.4426997 0.3834764 0.3834764 0.4212476 0.5488354 0.5671462 0.5671462 0.7886137 0.7886137 0.7941040 0.8355283 0.8487202 0.8658355 0.8658355 1.1265839 1.1265839 1.1757781 1.5265898 1.5784004 1.5784004 1.7061030 1.9073931 1.9073931 2.4127562 2.4429549 2.4429549 2.6089067 2.6089067 2.6890636 2.8435885 2.9544909 2.9544909 3.2368931 3.3686712 3.3686712 3.4435381 3.5547736 3.5547736 3.5935116 3.5935116 3.6068213 3.6681571 3.7187898 3.7187898 3.7775703 3.9298719 3.9298719 4.1571652 4.1725214 4.1725214 4.2335445 4.4420926 4.4700032 4.4700032 4.5845389 4.5988286 4.5988286 4.8051453 4.8095112 4.8095112 4.8652937 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 392 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 392 128 allocate hpanel 0.4 MB dimensions 392 128 allocate spanelus 0.4 MB dimensions 392 128 allocate slen 0.4 MB dimensions 392 128 allocate x2 0.4 MB dimensions 392 128 allocate legendre 5.0 MB dimensions 392 13 128 allocate al,bl (row) 0.1 MB dimensions 392 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 392 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2007.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 1003.938 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.380 211.355 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.30000 0.30000 -0.30000 4 MATRIX SIZE 392 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.5550460 -0.7600595 -0.6158948 -0.6158948 -0.5252423 -0.3836492 0.4039734 0.4039734 0.4720459 0.5374357 0.5633882 0.5633882 0.7829981 0.7829981 0.7945118 0.8030914 0.8559627 0.8609553 0.8609553 1.1445994 1.1445994 1.2365230 1.4850677 1.5481899 1.5481899 1.6351865 1.9984879 1.9984879 2.3616867 2.3616867 2.4828500 2.5585363 2.6021301 2.6021301 2.8018326 2.8018326 2.9415652 3.2601580 3.3230845 3.3230845 3.4317421 3.4843843 3.4843843 3.5553746 3.5811052 3.6306901 3.6306901 3.7304358 3.8038168 3.8038168 4.0086064 4.0086064 4.1711569 4.3095301 4.3095301 4.4646999 4.5042986 4.6561805 4.6561805 4.7134540 4.7178832 4.7178832 4.7869278 4.9669907 4.9669907 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 392 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 392 128 allocate hpanel 0.4 MB dimensions 392 128 allocate spanelus 0.4 MB dimensions 392 128 allocate slen 0.4 MB dimensions 392 128 allocate x2 0.4 MB dimensions 392 128 allocate legendre 5.0 MB dimensions 392 13 128 allocate al,bl (row) 0.1 MB dimensions 392 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 392 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.070 860.518 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 267.717 Mflops Seclr4(Backtransform (CPU)) : 0.010 242.021 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.40000 0.40000 -0.40000 5 MATRIX SIZE 392 WEIGHT= 8.00 PGR: EIGENVALUES ARE: -2.5538415 -0.7871264 -0.6193731 -0.6193731 -0.5388703 -0.3406163 0.4197931 0.4197931 0.5088449 0.5348742 0.5610432 0.5610432 0.7692067 0.7786220 0.7786220 0.7948511 0.8639384 0.8639384 0.8704162 1.1484364 1.1484364 1.2804692 1.4281810 1.5260363 1.5260363 1.6372758 2.1059569 2.1059569 2.3215579 2.3215579 2.3439343 2.5448421 2.5448421 2.6224542 2.6846386 2.6846386 2.9850869 3.2870643 3.2891771 3.2891771 3.4380033 3.4380033 3.4457553 3.5120161 3.5729450 3.5729450 3.6323320 3.6999144 3.9799720 3.9799720 4.1488241 4.1488241 4.2009891 4.4196023 4.4196023 4.4817392 4.5203961 4.5587315 4.7260789 4.7260789 4.8161875 4.8161875 4.9173816 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.070 900.640 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.330 254.726 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.50000 -0.50000 6 MATRIX SIZE 398 WEIGHT= 4.00 PGR: EIGENVALUES ARE: -2.5533807 -0.7963694 -0.6206860 -0.6206860 -0.5439385 -0.3248799 0.4255426 0.4255426 0.5284042 0.5285391 0.5604046 0.5604046 0.7550872 0.7771002 0.7771002 0.7949795 0.8665965 0.8665965 0.8774867 1.1471700 1.1471700 1.3209553 1.3687144 1.5182660 1.5182660 1.6633295 2.1623559 2.1623559 2.2740762 2.3368963 2.3368963 2.4547469 2.4547469 2.6652724 2.6652724 2.6700225 2.9519306 3.2779274 3.2779274 3.3013646 3.4235860 3.4235860 3.4831435 3.5465160 3.5502015 3.5502015 3.6611056 3.6625924 4.0302807 4.0302807 4.2380659 4.3005264 4.3005264 4.3554971 4.3911142 4.3911142 4.4597988 4.5757293 4.7725128 4.7725128 4.8375718 4.8375718 4.9816644 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 385 allocate HS 1.1 MB allocate Z 4.4 MB allocate spanel 0.4 MB dimensions 385 128 allocate hpanel 0.4 MB dimensions 385 128 allocate spanelus 0.4 MB dimensions 385 128 allocate slen 0.4 MB dimensions 385 128 allocate x2 0.4 MB dimensions 385 128 allocate legendre 4.9 MB dimensions 385 13 128 allocate al,bl (row) 0.1 MB dimensions 385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 385 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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) : 0.2 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 951.110 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 634.074 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.670 113.565 Mflops Seclr4(Backtransform (CPU)) : 0.010 244.571 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.2, HORB = 0.0, DIAG = 0.8 K= 0.20000 0.00000 0.00000 7 MATRIX SIZE 385 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.5575724 -0.6696250 -0.6100525 -0.6100525 -0.5130874 -0.4810516 0.3710013 0.3710013 0.3791426 0.5441120 0.5788614 0.5788614 0.7889511 0.7947245 0.7947245 0.8350240 0.8623516 0.8814293 0.8814293 1.1015227 1.1017545 1.1227558 1.5903129 1.5938327 1.5938327 1.7966376 1.8446306 1.8446306 2.3164820 2.4878759 2.5764133 2.6197954 2.6197954 2.6220629 2.9782047 3.0378874 3.0378874 3.2713396 3.2713396 3.3023691 3.3698767 3.5754087 3.6219967 3.6227836 3.6605873 3.6615678 3.6615678 3.8139865 3.8139865 3.8855911 3.9309654 3.9601669 3.9940697 4.0321072 4.0321072 4.2860522 4.2951720 4.2951720 4.3060113 4.4173586 4.5393055 4.5393055 4.5734610 4.5734610 4.6416490 4.8543663 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 390 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 390 128 allocate hpanel 0.4 MB dimensions 390 128 allocate spanelus 0.4 MB dimensions 390 128 allocate slen 0.4 MB dimensions 390 128 allocate x2 0.4 MB dimensions 390 128 allocate legendre 5.0 MB dimensions 390 13 128 allocate al,bl (row) 0.1 MB dimensions 390 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 390 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.4 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1977.300 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.090 659.100 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.570 138.758 Mflops Seclr4(Backtransform (CPU)) : 0.080 31.846 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.4, HORB = 0.0, DIAG = 0.8 K= 0.30000 0.10000 -0.10000 8 MATRIX SIZE 390 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5566239 -0.7110842 -0.6168446 -0.6142718 -0.4900968 -0.4593961 0.3850333 0.3865859 0.4134866 0.5177554 0.5820270 0.5832498 0.7839331 0.7940341 0.7954310 0.8390725 0.8445434 0.8651698 0.8714265 1.1223545 1.1230556 1.1727813 1.5377408 1.5689670 1.5766033 1.7487611 1.8749526 1.8891696 2.3990775 2.4067282 2.5361536 2.5811050 2.6107077 2.6776280 2.8357583 2.9662278 3.0101232 3.2763358 3.2976891 3.4121946 3.4224385 3.5119505 3.5435114 3.5521278 3.5874185 3.6413407 3.6672653 3.7125135 3.8106070 3.8643666 3.9083241 3.9113135 4.1097503 4.1243224 4.1504173 4.2867979 4.3820900 4.4052777 4.4641617 4.5193012 4.6396780 4.6467718 4.7111224 4.7623634 4.8351844 4.8874436 4.9118806 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 399 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 399 128 allocate hpanel 0.4 MB dimensions 399 128 allocate spanelus 0.4 MB dimensions 399 128 allocate slen 0.4 MB dimensions 399 128 allocate x2 0.4 MB dimensions 399 128 allocate legendre 5.1 MB dimensions 399 13 128 allocate al,bl (row) 0.1 MB dimensions 399 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 399 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2117.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1270.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 313.685 Mflops Seclr4(Backtransform (CPU)) : 0.010 262.682 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.40000 0.20000 -0.20000 9 MATRIX SIZE 399 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5552368 -0.7507268 -0.6304836 -0.6188581 -0.4977066 -0.4027602 0.4054310 0.4070667 0.4620637 0.4984929 0.5819871 0.5824142 0.7786063 0.7888862 0.7955036 0.8187062 0.8446420 0.8547104 0.8636517 1.1374696 1.1447112 1.2376208 1.4843210 1.5409115 1.5538042 1.6827216 1.9388885 1.9799419 2.3313688 2.3702004 2.5093107 2.5625283 2.6163882 2.6326389 2.8089480 2.8361970 2.9887467 3.2130612 3.2492049 3.3749527 3.4416293 3.4874947 3.4887436 3.5435087 3.5694247 3.6648986 3.7049992 3.7704571 3.7821427 3.8078855 3.9416205 3.9597757 4.1765428 4.2821903 4.2854193 4.3935836 4.4609051 4.5439821 4.5909075 4.6615367 4.6635641 4.8177775 4.8494400 4.8958824 4.9578999 4.9725734 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 396 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 396 128 allocate hpanel 0.4 MB dimensions 396 128 allocate spanelus 0.4 MB dimensions 396 128 allocate slen 0.4 MB dimensions 396 128 allocate x2 0.4 MB dimensions 396 128 allocate legendre 5.0 MB dimensions 396 13 128 allocate al,bl (row) 0.1 MB dimensions 396 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 396 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1241.983 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 318.457 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.30000 -0.30000 10 MATRIX SIZE 396 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5539389 -0.7787257 -0.6451231 -0.6220793 -0.5033205 -0.3569181 0.4234984 0.4250509 0.4854752 0.5109370 0.5747244 0.5847055 0.7755969 0.7767505 0.7893279 0.7953739 0.8465946 0.8622352 0.8686094 1.1405055 1.1543399 1.2860962 1.4412337 1.5200644 1.5384512 1.6490086 2.0324889 2.1003555 2.2925884 2.2955009 2.3769532 2.4911070 2.6323289 2.6417072 2.6671159 2.8019279 3.0371318 3.1826537 3.1985857 3.3085046 3.3904756 3.4197346 3.4756539 3.5688814 3.6064944 3.6427087 3.7000673 3.7644311 3.8914609 3.9834702 4.0502686 4.0510325 4.2180425 4.3571295 4.3743376 4.4633476 4.5141254 4.6225579 4.6476918 4.7053649 4.8031948 4.8247438 4.9268068 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2165.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1624.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 320.814 Mflops Seclr4(Backtransform (CPU)) : 0.010 254.526 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.60000 0.40000 -0.40000 11 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5532293 -0.7916896 -0.6547380 -0.6227856 -0.5053714 -0.3336156 0.4320854 0.4348497 0.4902033 0.5306634 0.5632466 0.5897696 0.7582894 0.7761309 0.7805009 0.7953011 0.8534501 0.8605061 0.8795857 1.1376140 1.1573644 1.3180042 1.3981251 1.5122893 1.5186404 1.6711131 2.1313618 2.1683489 2.2568869 2.3086002 2.3252102 2.3639471 2.4891158 2.6614394 2.6747133 2.8135321 2.9968334 3.1556445 3.1820402 3.2665766 3.3824691 3.4987959 3.5407500 3.5501952 3.5692830 3.6482774 3.6865395 3.7468251 3.9606852 4.0299123 4.1437803 4.2096728 4.2347922 4.3428778 4.4154762 4.4828396 4.4887673 4.6454740 4.6718178 4.6788972 4.8933092 4.9082021 4.9759609 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1600.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.270 316.049 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.70000 0.50000 -0.50000 12 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5533830 -0.7884128 -0.6560335 -0.6207380 -0.5032069 -0.3394380 0.4301620 0.4329534 0.4951654 0.5258604 0.5520945 0.5966090 0.7622093 0.7790077 0.7794187 0.7954271 0.8543274 0.8576228 0.8771293 1.1332447 1.1612538 1.3096885 1.4119796 1.5189983 1.5193079 1.6626905 2.0848199 2.1729485 2.2549566 2.3287824 2.3321440 2.4227616 2.4605349 2.6738484 2.7044212 2.7797274 3.0187996 3.1420823 3.2033395 3.2522146 3.4197832 3.4947892 3.5188257 3.5221531 3.5480334 3.6872046 3.7067488 3.7416601 3.9461190 3.9899783 4.0762369 4.2461543 4.2718354 4.3548761 4.4122285 4.4695114 4.4837739 4.5674485 4.6453826 4.7154265 4.9016998 4.9048866 4.9517992 4.9830728 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 397 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 397 128 allocate hpanel 0.4 MB dimensions 397 128 allocate spanelus 0.4 MB dimensions 397 128 allocate slen 0.4 MB dimensions 397 128 allocate x2 0.4 MB dimensions 397 128 allocate legendre 5.0 MB dimensions 397 13 128 allocate al,bl (row) 0.1 MB dimensions 397 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 397 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2085.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1564.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 297.956 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.80000 0.60000 -0.60000 13 MATRIX SIZE 397 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5543402 -0.7693743 -0.6485825 -0.6166602 -0.4970647 -0.3729948 0.4180698 0.4185294 0.4897828 0.5098239 0.5473992 0.5995874 0.7752057 0.7844475 0.7958892 0.7959470 0.8482804 0.8563142 0.8651280 1.1314256 1.1603041 1.2730418 1.4556120 1.5363167 1.5407382 1.6497623 1.9731645 2.0886657 2.2751760 2.3489478 2.4554109 2.5017134 2.5619793 2.6823949 2.7284490 2.7946609 3.0247102 3.1617801 3.2587536 3.2677766 3.4246638 3.4756539 3.4803057 3.5239252 3.6055012 3.6656943 3.7487459 3.7529300 3.8252042 3.8915314 3.9425107 4.1132852 4.2179716 4.3267935 4.3743287 4.4741279 4.5333926 4.5369472 4.6526798 4.7023331 4.7470742 4.7974217 4.8508843 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1576.120 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 271.160 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.90000 0.70000 -0.70000 14 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5557309 -0.7368390 -0.6345110 -0.6120389 -0.4885499 -0.4257063 0.3955119 0.4002180 0.4462679 0.5224509 0.5512727 0.5960845 0.7814534 0.7888923 0.7964555 0.8295916 0.8472663 0.8505153 0.8642440 1.1268350 1.1462043 1.2157925 1.4987353 1.5480587 1.5703289 1.7014170 1.8876593 1.9770037 2.3271346 2.4378679 2.5188972 2.5371687 2.6270275 2.6855787 2.7547683 2.9284018 2.9552170 3.2153967 3.2973351 3.3541754 3.4638413 3.4768810 3.5487922 3.5786811 3.6117225 3.6448075 3.6639100 3.7289519 3.7628428 3.8087830 3.8430966 4.0176809 4.1398487 4.2250914 4.2825340 4.3656974 4.3855013 4.4997412 4.6103987 4.6198535 4.6859172 4.8002662 4.8016365 4.8380228 4.9197864 4.9317352 4.9837752 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 391 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 391 128 allocate hpanel 0.4 MB dimensions 391 128 allocate spanelus 0.4 MB dimensions 391 128 allocate slen 0.4 MB dimensions 391 128 allocate x2 0.4 MB dimensions 391 128 allocate legendre 5.0 MB dimensions 391 13 128 allocate al,bl (row) 0.1 MB dimensions 391 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 391 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1992.549 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1195.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 284.650 Mflops Seclr4(Backtransform (CPU)) : 0.010 252.254 Mflops TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.80000 -0.80000 15 MATRIX SIZE 391 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.5570221 -0.6959427 -0.6182300 -0.6086533 -0.4854849 -0.4801658 0.3756421 0.3803925 0.4011948 0.5448921 0.5603390 0.5859763 0.7879119 0.7915436 0.7956514 0.8374788 0.8568586 0.8639556 0.8756657 1.1117469 1.1214497 1.1507399 1.5538866 1.5733829 1.5956338 1.7576709 1.8493371 1.8940176 2.3583847 2.4672082 2.5424844 2.5454723 2.6541579 2.6715598 2.8589815 3.0021025 3.0248614 3.2745742 3.2751148 3.3929027 3.4040543 3.5276854 3.5431050 3.5976458 3.6006961 3.6987801 3.7427533 3.7660267 3.7705895 3.8011782 3.8061579 3.9515588 4.0742389 4.1732125 4.1812641 4.2146562 4.2222242 4.4247642 4.4701177 4.4902245 4.5738610 4.5752080 4.6823824 4.6917281 4.7559455 4.8782862 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 385 allocate HS 1.1 MB allocate Z 4.4 MB allocate spanel 0.4 MB dimensions 385 128 allocate hpanel 0.4 MB dimensions 385 128 allocate spanelus 0.4 MB dimensions 385 128 allocate slen 0.4 MB dimensions 385 128 allocate x2 0.4 MB dimensions 385 128 allocate legendre 4.9 MB dimensions 385 13 128 allocate al,bl (row) 0.1 MB dimensions 385 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 385 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 67 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1902.221 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1426.666 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 292.649 Mflops Seclr4(Backtransform (CPU)) : 0.010 248.277 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.40000 0.00000 0.00000 16 MATRIX SIZE 385 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.5559798 -0.7310468 -0.6191929 -0.6191929 -0.4954502 -0.4318236 0.4021634 0.4021634 0.4302210 0.4765669 0.5957878 0.5957878 0.7779853 0.7969504 0.7969504 0.8289657 0.8444743 0.8641794 0.8641794 1.1179006 1.1399098 1.2101912 1.5189108 1.5475400 1.5475400 1.7834494 1.8758807 1.8758807 2.3348237 2.4325245 2.5867640 2.5896471 2.5896471 2.5976627 2.8828402 2.9367372 2.9367372 3.3231761 3.3231761 3.3981154 3.4118634 3.4421113 3.5262891 3.5322663 3.5322663 3.5557701 3.6854320 3.7750671 3.8753304 3.9111523 3.9111523 3.9955196 3.9955196 4.1541717 4.1766326 4.3982295 4.4130036 4.4130036 4.5389548 4.5618236 4.6467846 4.6467846 4.6997395 4.9247680 4.9247680 4.9251766 4.9703943 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 391 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 391 128 allocate hpanel 0.4 MB dimensions 391 128 allocate spanelus 0.4 MB dimensions 391 128 allocate slen 0.4 MB dimensions 391 128 allocate x2 0.4 MB dimensions 391 128 allocate legendre 5.0 MB dimensions 391 13 128 allocate al,bl (row) 0.1 MB dimensions 391 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 391 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1992.549 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1195.529 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 284.650 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.50000 0.10000 -0.10000 17 MATRIX SIZE 391 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5548399 -0.7579043 -0.6351533 -0.6243141 -0.4928915 -0.3933916 0.4218917 0.4241070 0.4461070 0.4700650 0.5998848 0.6022239 0.7725846 0.7938438 0.7967466 0.8206882 0.8414007 0.8549669 0.8564274 1.1169904 1.1633240 1.2724212 1.4621715 1.5232549 1.5314762 1.7642067 1.9089091 1.9334993 2.2621972 2.3613454 2.4866228 2.5867843 2.6192072 2.6805499 2.8327342 2.8568754 2.9871376 3.1608635 3.2271552 3.3804986 3.3944529 3.4635503 3.5051300 3.5587937 3.5865305 3.5901683 3.6792369 3.8192047 3.8196867 3.9463906 3.9922634 4.0261970 4.0677758 4.2289583 4.2441821 4.3169558 4.4910100 4.5073780 4.5863207 4.6929796 4.7341360 4.7521632 4.8967880 4.9026714 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 392 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 392 128 allocate hpanel 0.4 MB dimensions 392 128 allocate spanelus 0.4 MB dimensions 392 128 allocate slen 0.4 MB dimensions 392 128 allocate x2 0.4 MB dimensions 392 128 allocate legendre 5.0 MB dimensions 392 13 128 allocate al,bl (row) 0.1 MB dimensions 392 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 392 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2007.876 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1204.726 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 276.948 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.60000 0.20000 -0.20000 18 MATRIX SIZE 392 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5536372 -0.7769959 -0.6650014 -0.6277162 -0.4763956 -0.3628322 0.4202954 0.4453206 0.4537103 0.5117111 0.5912580 0.6068534 0.7706039 0.7823046 0.7953921 0.8097703 0.8230656 0.8506524 0.8719503 1.1169364 1.1781601 1.3221053 1.4147916 1.5048341 1.5385541 1.7210881 1.9759125 2.0390620 2.2213818 2.2566789 2.3667373 2.5482585 2.6032922 2.6800227 2.7330768 2.9303202 3.0270052 3.1141564 3.1187438 3.3092591 3.3401427 3.4495087 3.5025650 3.5379196 3.6408254 3.6414294 3.7364346 3.8492171 3.9454993 4.0174751 4.0263109 4.0587830 4.1369384 4.1916536 4.3568107 4.3870921 4.5039607 4.5902701 4.6552250 4.7408880 4.7756892 4.9352683 4.9560991 4.9913027 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2165.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1299.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 309.356 Mflops Seclr4(Backtransform (CPU)) : 0.010 254.526 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.70000 0.30000 -0.30000 19 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5528327 -0.7839892 -0.6923564 -0.6281940 -0.4597574 -0.3471180 0.4219493 0.4600363 0.4657446 0.5377263 0.5710009 0.6141282 0.7657372 0.7732343 0.7913744 0.7946709 0.8278049 0.8470014 0.8865167 1.1176134 1.1837931 1.3263817 1.4024688 1.4972047 1.5540403 1.7048819 2.0709963 2.1122870 2.2030891 2.2266900 2.2714214 2.4113600 2.5649080 2.6526283 2.6933952 2.9637766 3.0287135 3.0384847 3.1764340 3.2418172 3.3215938 3.4676109 3.5320979 3.5737312 3.6806561 3.6880388 3.7519824 3.8799790 3.9018967 4.0289074 4.0613022 4.1716373 4.2061648 4.2113731 4.3723930 4.5099579 4.5238337 4.5840467 4.6345423 4.7887059 4.8507882 4.8997994 4.9675433 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1280.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 294.253 Mflops Seclr4(Backtransform (CPU)) : 0.010 256.000 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.80000 0.40000 -0.40000 20 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5527370 -0.7796862 -0.7065698 -0.6255893 -0.4474985 -0.3523918 0.4355720 0.4631235 0.4634889 0.5398474 0.5475700 0.6247776 0.7612653 0.7787121 0.7861715 0.7953120 0.8319425 0.8402941 0.8885763 1.1141907 1.1859950 1.3261035 1.4045775 1.5023871 1.5565800 1.7039767 2.0244010 2.1683737 2.2123967 2.2856260 2.2981742 2.3896274 2.4031063 2.6846617 2.7121743 2.9453222 2.9710804 3.1153440 3.1401525 3.2123990 3.3340860 3.5123155 3.5696472 3.5780657 3.6737577 3.7038744 3.7812538 3.8851447 3.9129539 3.9711143 4.0242868 4.1309088 4.2723876 4.2911506 4.4273464 4.4297391 4.5423222 4.5884660 4.6249445 4.7606485 4.8300794 4.8851451 4.9463047 4.9747202 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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 2165.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1299.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 298.689 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.90000 0.50000 -0.50000 21 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5533870 -0.7689752 -0.7001710 -0.6208228 -0.4415630 -0.3783210 0.4382163 0.4479885 0.4690672 0.5195659 0.5354523 0.6290391 0.7680053 0.7839936 0.7974751 0.7979679 0.8329607 0.8343603 0.8768875 1.1115053 1.1822801 1.3249272 1.4124549 1.5210845 1.5540364 1.7001429 1.9228144 2.2001147 2.2073781 2.3027825 2.3794791 2.3896561 2.5002179 2.6653453 2.8006460 2.8858588 2.9646839 3.1298348 3.1816832 3.2193735 3.3511482 3.4365604 3.5625647 3.6145632 3.6417044 3.6838246 3.7758230 3.8528871 3.9154118 3.9190742 4.0042017 4.1366843 4.2046728 4.3429127 4.3619565 4.4764070 4.4816694 4.5409905 4.6378890 4.6595782 4.7127034 4.8821307 4.8934520 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 401 128 allocate hpanel 0.4 MB dimensions 401 128 allocate spanelus 0.4 MB dimensions 401 128 allocate slen 0.4 MB dimensions 401 128 allocate x2 0.4 MB dimensions 401 128 allocate legendre 5.1 MB dimensions 401 13 128 allocate al,bl (row) 0.1 MB dimensions 401 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 401 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2149.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1612.030 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 286.583 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.60000 -0.60000 22 MATRIX SIZE 401 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.5545314 -0.7551515 -0.6724610 -0.6156358 -0.4520361 -0.4095674 0.4201713 0.4219257 0.4834134 0.4926985 0.5390666 0.6192810 0.7739691 0.7871213 0.7988355 0.8221529 0.8371341 0.8376008 0.8632265 1.1186187 1.1681180 1.2790965 1.4491379 1.5417612 1.5476976 1.7133344 1.8687267 2.0821998 2.2459809 2.3779586 2.4572266 2.5146493 2.6135209 2.6301001 2.7986732 2.8817155 3.0209944 3.0539041 3.2567415 3.2648682 3.3800186 3.5438083 3.5594601 3.5743625 3.6567961 3.6766671 3.6779560 3.6826810 3.8656980 3.8863562 3.9225075 4.1141077 4.1309005 4.2861035 4.3791861 4.3937291 4.4649638 4.5303454 4.6660158 4.6889646 4.7500821 4.7617652 4.7718013 4.9356234 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 389 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 389 128 allocate hpanel 0.4 MB dimensions 389 128 allocate spanelus 0.4 MB dimensions 389 128 allocate slen 0.4 MB dimensions 389 128 allocate x2 0.4 MB dimensions 389 128 allocate legendre 4.9 MB dimensions 389 13 128 allocate al,bl (row) 0.1 MB dimensions 389 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 389 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1962.129 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1471.597 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 301.866 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.60000 0.00000 0.00000 23 MATRIX SIZE 389 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.5540053 -0.7773125 -0.6300861 -0.6300861 -0.5119784 -0.3584043 0.4011853 0.4486846 0.4486846 0.4957320 0.6107170 0.6107170 0.7665616 0.7945795 0.7945795 0.8089258 0.8448494 0.8448494 0.8651632 1.0932738 1.1901088 1.3402388 1.4162900 1.5029260 1.5029260 1.8358251 1.9079414 1.9079414 2.1862119 2.2511543 2.5712502 2.5712502 2.5868773 2.7414175 2.8292323 2.8292323 3.0075271 3.1516361 3.1516361 3.3023692 3.3410771 3.4046346 3.4809025 3.4932870 3.6785088 3.7112299 3.7112299 3.9029527 3.9333919 3.9368645 3.9368645 4.0477460 4.0915460 4.0915460 4.3165957 4.3762838 4.5500664 4.5500664 4.6943391 4.7463510 4.7463510 4.8060028 4.8745681 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 397 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 397 128 allocate hpanel 0.4 MB dimensions 397 128 allocate spanelus 0.4 MB dimensions 397 128 allocate slen 0.4 MB dimensions 397 128 allocate x2 0.4 MB dimensions 397 128 allocate legendre 5.0 MB dimensions 397 13 128 allocate al,bl (row) 0.1 MB dimensions 397 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 397 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) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2085.692 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1564.269 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 278.092 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.70000 0.10000 -0.10000 24 MATRIX SIZE 397 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5530506 -0.7914063 -0.6524036 -0.6340129 -0.4998838 -0.3335989 0.3759187 0.4735924 0.4749488 0.5278758 0.6056767 0.6131015 0.7641124 0.7851095 0.7898540 0.8058061 0.8301700 0.8406910 0.8822343 1.0832460 1.2098689 1.3599853 1.3995219 1.4872588 1.5162448 1.8205488 1.9404135 1.9677504 2.1377681 2.1382684 2.4685500 2.5784903 2.5982623 2.7381566 2.7608802 2.9101468 3.0280273 3.0596089 3.1393246 3.2730308 3.3478604 3.3755939 3.4648306 3.4978259 3.5828206 3.7999229 3.8076140 3.8579686 3.9601443 3.9825543 4.0445402 4.0556194 4.1645397 4.1783511 4.3621645 4.3977839 4.5896930 4.6222854 4.6548055 4.7576774 4.8134076 4.8744450 4.9908257 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 402 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 402 128 allocate hpanel 0.4 MB dimensions 402 128 allocate spanelus 0.4 MB dimensions 402 128 allocate slen 0.4 MB dimensions 402 128 allocate x2 0.4 MB dimensions 402 128 allocate legendre 5.1 MB dimensions 402 13 128 allocate al,bl (row) 0.1 MB dimensions 402 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 402 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.0 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2165.494 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1299.296 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 333.153 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.80000 0.20000 -0.20000 25 MATRIX SIZE 402 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5523412 -0.7920617 -0.6920292 -0.6347077 -0.4652779 -0.3293001 0.3733685 0.4907654 0.4932929 0.5503378 0.5812552 0.6175419 0.7687076 0.7719446 0.7873618 0.8012421 0.8162599 0.8377614 0.8990315 1.0896045 1.2165549 1.3201581 1.3991905 1.4800658 1.5970188 1.7793047 1.9796262 2.0105254 2.1231062 2.1314779 2.3600359 2.4829434 2.6061402 2.6617884 2.7057529 2.9290473 2.9706017 3.1434170 3.2555984 3.2559181 3.2784815 3.4406809 3.4941374 3.4985923 3.5751623 3.7041150 3.8020529 3.8582514 4.0138362 4.0641597 4.1426766 4.1768465 4.2096079 4.2709059 4.3053889 4.3728567 4.5344317 4.5982518 4.6744754 4.8032830 4.8504197 4.9064569 4.9835730 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 405 128 allocate hpanel 0.4 MB dimensions 405 128 allocate spanelus 0.4 MB dimensions 405 128 allocate slen 0.4 MB dimensions 405 128 allocate x2 0.4 MB dimensions 405 128 allocate legendre 5.1 MB dimensions 405 13 128 allocate al,bl (row) 0.1 MB dimensions 405 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 405 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1328.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 305.426 Mflops Seclr4(Backtransform (CPU)) : 0.010 258.339 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.90000 0.30000 -0.30000 26 MATRIX SIZE 405 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5521498 -0.7768157 -0.7286922 -0.6319378 -0.4289317 -0.3478200 0.3929241 0.4838355 0.5037781 0.5457586 0.5553910 0.6303028 0.7644586 0.7770101 0.7886795 0.7964675 0.8108114 0.8324234 0.9036681 1.0976416 1.2134761 1.3177739 1.3842943 1.4831647 1.6491912 1.7549537 1.9185763 2.1118539 2.1656354 2.1825524 2.2916053 2.4041887 2.5136025 2.6687242 2.6879949 2.8928556 2.9453741 3.1997467 3.2254132 3.2456249 3.3401420 3.4710620 3.5501781 3.5918826 3.6243159 3.6781536 3.7635953 3.8934134 3.9504960 4.0653506 4.0695502 4.1096298 4.2804453 4.3196655 4.3462086 4.3829359 4.5907121 4.6187036 4.7133301 4.7232499 4.7371615 4.8172691 4.9264355 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 403 128 allocate hpanel 0.4 MB dimensions 403 128 allocate spanelus 0.4 MB dimensions 403 128 allocate slen 0.4 MB dimensions 403 128 allocate x2 0.4 MB dimensions 403 128 allocate legendre 5.1 MB dimensions 403 13 128 allocate al,bl (row) 0.1 MB dimensions 403 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 403 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2181.694 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1636.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 290.893 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.40000 -0.40000 27 MATRIX SIZE 403 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.5525496 -0.7565939 -0.7439874 -0.6266705 -0.4006361 -0.3854094 0.4259212 0.4649012 0.4860856 0.5289780 0.5431080 0.6389775 0.7647589 0.7822684 0.7943796 0.8031160 0.8075047 0.8286780 0.8930259 1.1012581 1.2017905 1.3402603 1.3809872 1.4983455 1.6110798 1.7477549 1.8874411 2.1892635 2.2158097 2.2351964 2.3155528 2.3763342 2.4295156 2.6614673 2.7932720 2.8409288 2.9412225 3.1910592 3.2154927 3.2558930 3.3190190 3.4267580 3.5190140 3.6055025 3.6503503 3.7857588 3.8853302 3.8918104 3.8999895 3.9469831 4.0520045 4.0738777 4.2579973 4.2631780 4.3282293 4.4723136 4.5660012 4.5855899 4.6418826 4.6679348 4.7427362 4.8349943 4.8979797 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 389 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 389 128 allocate hpanel 0.4 MB dimensions 389 128 allocate spanelus 0.4 MB dimensions 389 128 allocate slen 0.4 MB dimensions 389 128 allocate x2 0.4 MB dimensions 389 128 allocate legendre 4.9 MB dimensions 389 13 128 allocate al,bl (row) 0.1 MB dimensions 389 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 389 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 1962.129 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1177.277 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.240 327.021 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.80000 0.00000 0.00000 28 MATRIX SIZE 389 WEIGHT= 6.00 PGR: EIGENVALUES ARE: -2.5524027 -0.8059422 -0.6385967 -0.6385967 -0.5244804 -0.3049175 0.3442182 0.5016045 0.5016045 0.5500972 0.6085451 0.6085451 0.7585206 0.7809671 0.7809671 0.7990582 0.8387279 0.8387279 0.8991092 1.0559342 1.2350187 1.3132211 1.4740674 1.4740674 1.5137759 1.8909433 1.9320878 1.9320878 2.0073385 2.0788087 2.5710291 2.5710291 2.5897216 2.7480626 2.7480626 2.9419213 3.0054400 3.0054400 3.1366383 3.2522096 3.2946721 3.3758179 3.4359823 3.4362434 3.6541832 3.7070915 3.9213071 3.9213071 3.9469489 3.9469489 4.0801668 4.1337962 4.2574587 4.2574587 4.2853180 4.6197423 4.6647409 4.6647409 4.6976396 4.7254855 4.7254855 4.8549584 4.9052301 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 396 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 396 128 allocate hpanel 0.4 MB dimensions 396 128 allocate spanelus 0.4 MB dimensions 396 128 allocate slen 0.4 MB dimensions 396 128 allocate x2 0.4 MB dimensions 396 128 allocate legendre 5.0 MB dimensions 396 13 128 allocate al,bl (row) 0.1 MB dimensions 396 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 396 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2069.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1552.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 285.513 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.90000 0.10000 -0.10000 29 MATRIX SIZE 396 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5519421 -0.8086648 -0.6624689 -0.6398470 -0.5045789 -0.2978688 0.3364041 0.5193692 0.5226532 0.5642745 0.5905239 0.6051339 0.7613696 0.7732571 0.7763230 0.7969407 0.8312425 0.8378482 0.9140790 1.0564960 1.2434353 1.2819432 1.4419675 1.4682371 1.6392679 1.8489992 1.8670816 1.9616442 2.0353227 2.0626009 2.4962541 2.5502344 2.5870555 2.7008663 2.7135147 2.9477431 2.9539527 3.1286597 3.1795515 3.2773737 3.3204749 3.3293672 3.4401360 3.4459080 3.5292213 3.6728380 3.9539555 3.9965342 4.0046922 4.0113350 4.0913861 4.1952846 4.2470801 4.3220477 4.3523523 4.5202943 4.5496604 4.6340673 4.7110080 4.7658067 4.7965342 4.9104338 4.9508947 4.9838652 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 399 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 399 128 allocate hpanel 0.4 MB dimensions 399 128 allocate spanelus 0.4 MB dimensions 399 128 allocate slen 0.4 MB dimensions 399 128 allocate x2 0.4 MB dimensions 399 128 allocate legendre 5.1 MB dimensions 399 13 128 allocate al,bl (row) 0.1 MB dimensions 399 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 399 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.1 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1270.424 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 292.051 Mflops Seclr4(Backtransform (CPU)) : 0.010 254.722 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.20000 -0.20000 30 MATRIX SIZE 399 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.5518456 -0.7967264 -0.7021093 -0.6373386 -0.4623580 -0.3158204 0.3544867 0.5097433 0.5316059 0.5570634 0.5653558 0.6170783 0.7678265 0.7739911 0.7759708 0.7962061 0.8172906 0.8342871 0.9155517 1.0774293 1.2348347 1.2868691 1.4045442 1.4706348 1.7279427 1.8033142 1.8123074 2.0314370 2.0895093 2.1174545 2.3808681 2.4549761 2.6203570 2.6302860 2.6729491 2.9087834 2.9545948 3.1965659 3.2375456 3.2960588 3.3803744 3.4164258 3.4569437 3.4883913 3.5082349 3.6745455 3.7725239 4.0153236 4.0226515 4.1274057 4.1353619 4.1392502 4.1725430 4.3155094 4.3433209 4.5022491 4.5756333 4.6429922 4.6595012 4.7327869 4.7842396 4.8558619 4.9137699 4.9177660 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 390 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 390 128 allocate hpanel 0.4 MB dimensions 390 128 allocate spanelus 0.4 MB dimensions 390 128 allocate slen 0.4 MB dimensions 390 128 allocate x2 0.4 MB dimensions 390 128 allocate legendre 5.0 MB dimensions 390 13 128 allocate al,bl (row) 0.1 MB dimensions 390 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 390 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 65 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1482.975 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.260 304.200 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.2, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.00000 0.00000 31 MATRIX SIZE 390 WEIGHT= 3.00 PGR: EIGENVALUES ARE: -2.5517892 -0.8156240 -0.6417795 -0.6417795 -0.5290743 -0.2848334 0.3228995 0.5346509 0.5346509 0.5707692 0.5945372 0.5945372 0.7557382 0.7729049 0.7729049 0.7960863 0.8393247 0.8393247 0.9215854 1.0397486 1.2537572 1.2642385 1.4645250 1.4645250 1.7011774 1.7518204 1.9412429 1.9412429 1.9578831 2.0388394 2.5765133 2.5765133 2.5931417 2.7159226 2.7159226 2.9506003 2.9506003 3.0960009 3.1159367 3.2729364 3.2800813 3.3640886 3.4082116 3.4212092 3.5153974 3.7301665 3.9220222 3.9220222 4.0624170 4.0624170 4.1708945 4.1775719 4.2406651 4.4475736 4.4475736 4.4756160 4.4756160 4.6001455 4.7996199 4.8109590 4.8109590 4.8948752 4.9289824 4.9289824 4.9717813 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 396 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 396 128 allocate hpanel 0.4 MB dimensions 396 128 allocate spanelus 0.4 MB dimensions 396 128 allocate slen 0.4 MB dimensions 396 128 allocate x2 0.4 MB dimensions 396 128 allocate legendre 5.0 MB dimensions 396 13 128 allocate al,bl (row) 0.1 MB dimensions 396 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 396 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 66 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2069.971 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1552.478 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 275.996 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.40000 0.20000 0.00000 32 MATRIX SIZE 396 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5555796 -0.7391320 -0.6374425 -0.6160110 -0.4797571 -0.4267162 0.4029972 0.4068099 0.4477523 0.4867693 0.5745743 0.6029226 0.7779927 0.7919198 0.7975714 0.8311153 0.8448152 0.8506633 0.8612732 1.1262664 1.1460657 1.2273329 1.4930938 1.5414351 1.5578259 1.7406310 1.8695709 1.9567409 2.3137779 2.4386057 2.4775245 2.5598091 2.6698760 2.6762661 2.7420169 2.9330924 2.9768396 3.2103088 3.2489870 3.3805142 3.4401153 3.5184937 3.5386443 3.5739209 3.5762341 3.6345890 3.6408636 3.7525639 3.7579144 3.8058327 3.9722294 4.0216749 4.1140713 4.1826355 4.2580772 4.3745016 4.4207448 4.4528230 4.5820957 4.5908425 4.7215234 4.7271969 4.8198508 4.8763758 4.9034659 4.9963579 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 401 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 401 128 allocate hpanel 0.4 MB dimensions 401 128 allocate spanelus 0.4 MB dimensions 401 128 allocate slen 0.4 MB dimensions 401 128 allocate x2 0.4 MB dimensions 401 128 allocate legendre 5.1 MB dimensions 401 13 128 allocate al,bl (row) 0.1 MB dimensions 401 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 401 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 30 Time for los (hamilt) : 0.0 Time for alm (hns) : 0.0 Time for vector (hns) : 0.1 Time for vector2 (hns) : 0.1 Time for VxV (hns) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2149.373 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1289.624 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 286.583 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.50000 0.30000 -0.10000 33 MATRIX SIZE 401 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.5542844 -0.7638048 -0.6642552 -0.6204471 -0.4692720 -0.3882404 0.4254816 0.4277065 0.4661206 0.4921434 0.5653992 0.6139524 0.7727844 0.7868329 0.7970635 0.8143941 0.8326374 0.8479740 0.8646016 1.1247317 1.1648925 1.2899752 1.4416708 1.5290167 1.5413758 1.7069324 1.9135584 2.0597036 2.2507821 2.3550054 2.4066971 2.5334269 2.5851344 2.6709778 2.7894515 2.8799698 3.0170848 3.1039445 3.1711723 3.2914801 3.4297372 3.4842627 3.5031400 3.5615916 3.6100100 3.6957535 3.7379171 3.7655226 3.7896187 3.9362848 3.9472406 4.1094135 4.2015342 4.2761230 4.2986863 4.3997598 4.4835764 4.5336124 4.6073301 4.6922349 4.7585900 4.8899643 4.9004579 4.9525004 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1318.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 303.169 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.60000 0.40000 -0.20000 34 MATRIX SIZE 404 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.5532332 -0.7796460 -0.6847286 -0.6245309 -0.4642347 -0.3567442 0.4376718 0.4452249 0.4626271 0.5260511 0.5589966 0.6160364 0.7673234 0.7780989 0.7904108 0.7961244 0.8347997 0.8473962 0.8791697 1.1235795 1.1727959 1.3216464 1.4126610 1.5102811 1.5438797 1.6864732 2.0088479 2.1609026 2.2208421 2.2936155 2.2999506 2.4412176 2.5163017 2.6155983 2.7818668 2.8971114 3.0372136 3.0781369 3.1354840 3.2552438 3.4151441 3.4408724 3.4594747 3.5987506 3.6302592 3.7186584 3.8011902 3.8413255 3.8669076 3.9428517 4.0472510 4.1567073 4.2293040 4.2896587 4.3870933 4.4449460 4.5100587 4.6116725 4.6474510 4.6654463 4.8300533 4.8814935 4.9787314 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2197.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1318.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 313.996 Mflops Seclr4(Backtransform (CPU)) : 0.010 257.065 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.70000 0.50000 -0.30000 35 MATRIX SIZE 404 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5528308 -0.7850312 -0.6922501 -0.6261206 -0.4628872 -0.3446434 0.4439548 0.4466221 0.4663528 0.5375223 0.5583046 0.6145933 0.7595212 0.7768539 0.7841360 0.7953625 0.8389476 0.8458209 0.8865626 1.1250780 1.1738542 1.3239236 1.4067168 1.5035990 1.5374330 1.6956113 2.1121861 2.1279248 2.2292954 2.2308471 2.3596803 2.3669534 2.4319405 2.6009786 2.7629905 2.9528913 3.0139524 3.0690884 3.0904105 3.2434852 3.3919224 3.4586416 3.5462649 3.6045767 3.6592020 3.6915460 3.8134393 3.8327751 3.8635171 4.0235679 4.0282574 4.1407716 4.2681318 4.3125454 4.3944441 4.5053567 4.5283057 4.6011356 4.6318124 4.7642918 4.8526755 4.8994358 4.9385319 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 394 allocate HS 1.2 MB allocate Z 4.5 MB allocate spanel 0.4 MB dimensions 394 128 allocate hpanel 0.4 MB dimensions 394 128 allocate spanelus 0.4 MB dimensions 394 128 allocate slen 0.4 MB dimensions 394 128 allocate x2 0.4 MB dimensions 394 128 allocate legendre 5.0 MB dimensions 394 13 128 allocate al,bl (row) 0.1 MB dimensions 394 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 394 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1223.260 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 281.209 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.60000 0.20000 0.00000 36 MATRIX SIZE 394 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5537922 -0.7752917 -0.6581270 -0.6281722 -0.4817167 -0.3654316 0.4115740 0.4493364 0.4502706 0.5039017 0.5915728 0.6173247 0.7682869 0.7891307 0.7948645 0.8154661 0.8323702 0.8387625 0.8693538 1.1075029 1.1832992 1.3340302 1.4085414 1.5090555 1.5233724 1.7788370 1.9026601 2.0049608 2.2005151 2.2646782 2.4395651 2.5311428 2.6235586 2.6893173 2.8470041 2.8725293 3.0223119 3.0954047 3.1078655 3.3112148 3.4161111 3.4237010 3.4593794 3.5882865 3.5892927 3.7008097 3.7048965 3.8109266 3.9189095 3.9672576 4.0280634 4.1019138 4.1414683 4.1932684 4.2783393 4.3698375 4.4685166 4.6078530 4.6223411 4.6992228 4.8634411 4.8747953 4.9966991 4.9985182 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2133.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1600.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 294.253 Mflops Seclr4(Backtransform (CPU)) : 0.010 252.000 Mflops TIME HAMILT (CPU) = 0.0, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.70000 0.30000 -0.10000 37 MATRIX SIZE 400 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.5528360 -0.7823124 -0.6921796 -0.6319859 -0.4541464 -0.3515754 0.4006656 0.4646991 0.4766583 0.5345983 0.5768888 0.6220817 0.7673995 0.7798111 0.7912689 0.8085672 0.8165898 0.8353869 0.8865503 1.1078560 1.1933396 1.3479552 1.3817275 1.4940990 1.5643261 1.7591841 1.9507730 2.0689547 2.1619154 2.2135103 2.3412539 2.5097175 2.5424633 2.6192232 2.7724486 2.9764357 2.9964165 3.0991654 3.1625357 3.2479685 3.3720676 3.4163375 3.4885245 3.5280202 3.6617064 3.7474540 3.7604086 3.8358604 3.8967318 4.0449246 4.0788464 4.1145695 4.2093793 4.2972629 4.3308403 4.4110437 4.4948041 4.5078645 4.6331081 4.7806486 4.8898642 4.9114042 4.9792880 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 405 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 405 128 allocate hpanel 0.4 MB dimensions 405 128 allocate spanelus 0.4 MB dimensions 405 128 allocate slen 0.4 MB dimensions 405 128 allocate x2 0.4 MB dimensions 405 128 allocate legendre 5.1 MB dimensions 405 13 128 allocate al,bl (row) 0.1 MB dimensions 405 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 405 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2214.337 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1328.602 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 295.245 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.80000 0.40000 -0.20000 38 MATRIX SIZE 405 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.5523385 -0.7773164 -0.7213372 -0.6328155 -0.4279449 -0.3542391 0.4078616 0.4649080 0.4929191 0.5480519 0.5611648 0.6245750 0.7639631 0.7760716 0.7901600 0.7962214 0.8187458 0.8324650 0.8979405 1.1128179 1.1959537 1.3259288 1.3829432 1.4885258 1.6116317 1.7387497 2.0246718 2.0432427 2.1701552 2.2419327 2.2915430 2.4103608 2.5095987 2.5747369 2.7222518 2.9388165 3.0045995 3.1256952 3.1897482 3.2959841 3.3396424 3.4693369 3.4758904 3.5988238 3.6944706 3.7173898 3.7968730 3.8181120 3.9125854 4.0450452 4.0772104 4.1501879 4.1754249 4.2380698 4.4288468 4.4802483 4.5385294 4.5849832 4.6842625 4.7283621 4.8383218 4.8693186 4.9381506 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 407 128 allocate hpanel 0.4 MB dimensions 407 128 allocate spanelus 0.4 MB dimensions 407 128 allocate slen 0.4 MB dimensions 407 128 allocate x2 0.4 MB dimensions 407 128 allocate legendre 5.2 MB dimensions 407 13 128 allocate al,bl (row) 0.1 MB dimensions 407 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 407 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.0 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1348.383 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 691.478 Mflops Seclr4(Backtransform (CPU)) : 0.020 130.449 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.90000 0.50000 -0.30000 39 MATRIX SIZE 407 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.5524914 -0.7686548 -0.7298604 -0.6300399 -0.4137610 -0.3710635 0.4252525 0.4548813 0.4872784 0.5425006 0.5485262 0.6319835 0.7642009 0.7800351 0.7910770 0.7980998 0.8198553 0.8274869 0.8941310 1.1122197 1.1929405 1.3364397 1.3798538 1.4950396 1.6059197 1.7382497 1.9439576 2.1339965 2.1972803 2.2327632 2.3411717 2.4094444 2.4271222 2.5909662 2.7557602 2.9239113 3.0107005 3.0797821 3.2262178 3.2883430 3.3380882 3.4443653 3.5106133 3.5778714 3.6844862 3.7748828 3.8108878 3.8438452 3.8883371 4.0125547 4.0644535 4.1517879 4.1748519 4.2214255 4.3962965 4.4933738 4.5405911 4.5627102 4.6512455 4.7294499 4.8149614 4.8711643 4.9307667 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2133.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.040 1600.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 294.253 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.60000 -0.40000 40 MATRIX SIZE 400 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5532355 -0.7686146 -0.7046153 -0.6249809 -0.4299949 -0.3827059 0.4382513 0.4485641 0.4590123 0.5224308 0.5505868 0.6312908 0.7678006 0.7845205 0.7956517 0.8113573 0.8240597 0.8254346 0.8791353 1.1134754 1.1824863 1.3400839 1.3942976 1.5125904 1.5611470 1.7395534 1.8929878 2.1433017 2.2166836 2.3061302 2.3106930 2.4577780 2.5212640 2.6069913 2.8633817 2.9267748 2.9502623 3.0992309 3.1619491 3.2367919 3.3564892 3.4722333 3.5470094 3.5511913 3.7053168 3.7204023 3.7550068 3.8071417 3.8254573 4.0019830 4.0871841 4.1676260 4.2040181 4.2209465 4.3584167 4.4076213 4.4523639 4.5652717 4.5989233 4.7571694 4.8189854 4.8550187 4.8820746 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 398 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 398 128 allocate hpanel 0.4 MB dimensions 398 128 allocate spanelus 0.4 MB dimensions 398 128 allocate slen 0.4 MB dimensions 398 128 allocate x2 0.4 MB dimensions 398 128 allocate legendre 5.1 MB dimensions 398 13 128 allocate al,bl (row) 0.1 MB dimensions 398 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 398 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.050 1260.896 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 289.861 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 0.80000 0.20000 0.00000 41 MATRIX SIZE 398 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5523428 -0.7982581 -0.6731281 -0.6383281 -0.4845427 -0.3189588 0.3589844 0.4921977 0.5034740 0.5501692 0.5923939 0.6136778 0.7640798 0.7795301 0.7816775 0.8014942 0.8265101 0.8341592 0.8997227 1.0778239 1.2236432 1.3177355 1.4137028 1.4784056 1.5789370 1.8364021 1.9329576 1.9624868 2.0853861 2.1172921 2.4416953 2.5378296 2.5736841 2.6753431 2.7288328 2.9222776 3.0580905 3.0818810 3.2243294 3.2436731 3.3077364 3.3712608 3.4146078 3.5281579 3.5929850 3.6909106 3.8578129 3.9000822 3.9642959 4.0435330 4.1233804 4.1330593 4.1682363 4.3328526 4.3645150 4.4701601 4.5252547 4.5288985 4.6464168 4.7996943 4.8741482 4.9362384 4.9662357 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 403 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 403 128 allocate hpanel 0.4 MB dimensions 403 128 allocate spanelus 0.4 MB dimensions 403 128 allocate slen 0.4 MB dimensions 403 128 allocate x2 0.4 MB dimensions 403 128 allocate legendre 5.1 MB dimensions 403 13 128 allocate al,bl (row) 0.1 MB dimensions 403 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 403 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.000 Seclr4(Transform to eig.problem (CPU)) : 0.040 1636.271 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.310 281.509 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.90000 0.30000 -0.10000 42 MATRIX SIZE 403 WEIGHT=48.00 PGR: EIGENVALUES ARE: -2.5519401 -0.7909622 -0.7087697 -0.6394214 -0.4478297 -0.3275392 0.3654218 0.4918232 0.5260173 0.5607563 0.5691670 0.6136984 0.7670345 0.7745910 0.7803534 0.7993522 0.8158138 0.8305908 0.9112314 1.0916024 1.2227244 1.2998469 1.3882384 1.4752327 1.6817282 1.8059341 1.8943126 1.9789343 2.1082784 2.1786316 2.3479589 2.4719207 2.5718415 2.6026018 2.6494053 2.8876920 3.0793924 3.1647391 3.2622433 3.2906816 3.3472678 3.3945629 3.4737125 3.5495301 3.5766567 3.6302398 3.7936540 3.8924787 4.0057043 4.0574619 4.1063202 4.1874902 4.2315548 4.3131984 4.3993762 4.4230687 4.5515210 4.5922928 4.6613805 4.7514705 4.8120560 4.9000068 4.9489005 4.9977275 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 404 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 404 128 allocate hpanel 0.4 MB dimensions 404 128 allocate spanelus 0.4 MB dimensions 404 128 allocate slen 0.4 MB dimensions 404 128 allocate x2 0.4 MB dimensions 404 128 allocate legendre 5.1 MB dimensions 404 13 128 allocate al,bl (row) 0.1 MB dimensions 404 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 404 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 64 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2197.975 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1318.785 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.290 303.169 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.40000 -0.20000 43 MATRIX SIZE 404 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5519970 -0.7693144 -0.7416174 -0.6360405 -0.4109455 -0.3569591 0.3914373 0.4740755 0.5286143 0.5392205 0.5590842 0.6265263 0.7646693 0.7792062 0.7839575 0.8036275 0.8068865 0.8261257 0.9081278 1.1048636 1.2111690 1.3192741 1.3657103 1.4806533 1.6913633 1.7815150 1.8790415 2.0569199 2.1603406 2.2208340 2.2977741 2.4228774 2.4950606 2.5924163 2.6574445 2.8815881 3.0463547 3.1241581 3.2809547 3.3453680 3.3614930 3.4972879 3.5058054 3.5455545 3.6206174 3.7000655 3.7199238 3.8394146 4.0110160 4.0166756 4.1012567 4.1258535 4.1798879 4.3229926 4.4333016 4.4787428 4.4932963 4.6346883 4.6714632 4.7381757 4.7499607 4.8945674 4.9093635 4.9821909 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 400 allocate HS 1.2 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 400 128 allocate hpanel 0.4 MB dimensions 400 128 allocate spanelus 0.4 MB dimensions 400 128 allocate slen 0.4 MB dimensions 400 128 allocate x2 0.4 MB dimensions 400 128 allocate legendre 5.1 MB dimensions 400 13 128 allocate al,bl (row) 0.1 MB dimensions 400 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 400 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2133.333 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1280.000 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 304.762 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.3 K= 1.00000 0.20000 0.00000 44 MATRIX SIZE 400 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.5517883 -0.8060710 -0.6785351 -0.6422067 -0.4858287 -0.3013187 0.3388620 0.5165319 0.5376106 0.5678447 0.5839470 0.5983258 0.7662992 0.7702096 0.7742618 0.7960905 0.8271368 0.8348414 0.9191791 1.0650491 1.2422714 1.2742996 1.4224790 1.4686602 1.7472167 1.7632804 1.8629277 1.9450878 2.0651809 2.0918357 2.4586455 2.5402060 2.5545793 2.6620955 2.6719233 2.8841142 3.0865268 3.1952453 3.2054406 3.2633956 3.2882300 3.3515605 3.3928378 3.5040875 3.5097017 3.6934630 3.8796522 3.9475457 4.0146996 4.0960043 4.1469410 4.1814520 4.2516919 4.2911194 4.3884081 4.4839732 4.5438041 4.6730380 4.7167538 4.7464179 4.7645299 4.8439186 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 407 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 407 128 allocate hpanel 0.4 MB dimensions 407 128 allocate spanelus 0.4 MB dimensions 407 128 allocate slen 0.4 MB dimensions 407 128 allocate x2 0.4 MB dimensions 407 128 allocate legendre 5.2 MB dimensions 407 13 128 allocate al,bl (row) 0.1 MB dimensions 407 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 407 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.0 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.1 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 62 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2247.305 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1348.383 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 299.641 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.80000 0.40000 0.00000 45 MATRIX SIZE 407 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5521870 -0.7759372 -0.7260552 -0.6373372 -0.4174982 -0.3576263 0.3941725 0.4664576 0.5110405 0.5529225 0.5613671 0.6230200 0.7654922 0.7806201 0.7834942 0.8071408 0.8146503 0.8211031 0.9023348 1.1130805 1.1993861 1.3341682 1.3609770 1.4843103 1.6434336 1.7901743 1.9244910 2.0200388 2.1534405 2.2709236 2.2811640 2.4800308 2.4908456 2.5423445 2.6782771 2.9574803 2.9999056 3.1994290 3.2767625 3.2875059 3.3583429 3.4058485 3.4731809 3.5561026 3.6447575 3.7146454 3.7889330 3.8004753 3.9786392 4.0361469 4.0788185 4.0826343 4.2538718 4.3006134 4.4256304 4.4522117 4.4984385 4.5311883 4.6186946 4.8084595 4.8381949 4.8864289 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 406 allocate HS 1.3 MB allocate Z 4.6 MB allocate spanel 0.4 MB dimensions 406 128 allocate hpanel 0.4 MB dimensions 406 128 allocate spanelus 0.4 MB dimensions 406 128 allocate slen 0.4 MB dimensions 406 128 allocate x2 0.4 MB dimensions 406 128 allocate legendre 5.2 MB dimensions 406 13 128 allocate al,bl (row) 0.1 MB dimensions 406 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 406 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.0 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 number of local orbitals, nlo (hamilt) 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2230.781 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1338.468 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.280 318.683 Mflops Seclr4(Backtransform (CPU)) : 0.010 259.617 Mflops TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 0.90000 0.50000 -0.10000 46 MATRIX SIZE 406 WEIGHT=24.00 PGR: EIGENVALUES ARE: -2.5519387 -0.7623375 -0.7498832 -0.6397290 -0.3892478 -0.3740077 0.3951661 0.4620199 0.5311851 0.5525383 0.5617879 0.6173230 0.7644676 0.7785028 0.7828939 0.8048375 0.8156469 0.8171457 0.9094817 1.1191859 1.2009847 1.3285774 1.3445871 1.4800753 1.7018467 1.7811365 1.9559903 1.9588927 2.1963985 2.2040912 2.3131912 2.4454651 2.4892375 2.5277367 2.6156963 2.9570371 2.9661717 3.2424089 3.3201013 3.3342297 3.4117526 3.4366651 3.4454067 3.6194974 3.6265830 3.6650896 3.7434066 3.7482162 3.9919620 4.0077979 4.0947703 4.1083824 4.2196078 4.3037374 4.4621696 4.5036646 4.5553305 4.6153783 4.6211660 4.7458584 4.7795116 4.8524266 4.9470759 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** Matrix size 408 allocate HS 1.3 MB allocate Z 4.7 MB allocate spanel 0.4 MB dimensions 408 128 allocate hpanel 0.4 MB dimensions 408 128 allocate spanelus 0.4 MB dimensions 408 128 allocate slen 0.4 MB dimensions 408 128 allocate x2 0.4 MB dimensions 408 128 allocate legendre 5.2 MB dimensions 408 13 128 allocate al,bl (row) 0.1 MB dimensions 408 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.2 MB dimensions 15 408 2 Time for al,bl (hamilt) : 0.0 Time for legendre (hamilt) : 0.1 Time for phase (hamilt) : 0.0 Time for us (hamilt) : 0.1 Time for overlaps (hamilt) : 0.1 Time for distrib (hamilt) : 0.0 Time for iouter (hamilt) : 0.2 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) : 0.1 Wall Time for VxV (hns) : 0.0 63 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 2263.910 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 1358.346 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.300 301.855 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.3, HNS = 0.1, HORB = 0.0, DIAG = 0.4 K= 1.00000 0.40000 0.00000 47 MATRIX SIZE 408 WEIGHT=12.00 PGR: EIGENVALUES ARE: -2.5517866 -0.7780005 -0.7335154 -0.6428936 -0.4136100 -0.3473505 0.3763771 0.4748053 0.5471009 0.5637163 0.5642914 0.6033553 0.7655759 0.7776492 0.7788699 0.8038256 0.8129709 0.8218315 0.9153256 1.1112407 1.2127044 1.3049041 1.3562629 1.4753940 1.7499869 1.8185810 1.8721784 1.9374218 2.1414528 2.2563318 2.2746632 2.5034231 2.5227284 2.5430538 2.5497237 2.9077848 3.0373465 3.2929588 3.3195339 3.3477800 3.3579564 3.3987225 3.5229622 3.5827311 3.5988845 3.6319861 3.6581537 3.7979201 3.9748012 4.0523382 4.0889207 4.1414069 4.3059093 4.3085067 4.4734914 4.4878023 4.5725567 4.5761559 4.6822624 4.7278363 4.7618216 4.7823821 4.9005218 0 EIGENVALUES BELOW THE ENERGY -9.00000 ******************************************************** NUMBER OF K-POINTS: 47 ===> TOTAL CPU TIME: 1.1 (INIT = 0.3 + K-POINTS = 0.8) > SUM OF WALL CLOCK TIMES: 0.4 (INIT = 0.3 + K-POINTS = 0.1) Maximum WALL clock time: 4.38570976257324 Maximum CPU time: 41.5700000000000