FeSb2 Acta Chemica Scandinavica 23 (1969) 3043-3050 LDA+U potential added for atom type 1 L= 2 spin up Orbital potential real part M= -2 0.01411 0.00000 0.00337 0.00000 -0.01626 M= -1 0.00000 -0.01241 0.00000 -0.01531 0.00000 M= 0 0.00337 0.00000 0.09650 0.00000 0.00337 M= 1 0.00000 -0.01531 0.00000 -0.01241 0.00000 M= 2 -0.01626 0.00000 0.00337 0.00000 0.01411 Orbital potential imaginary part M= -2 0.00000 0.00000 -0.01059 0.00000 -0.04437 M= -1 0.00000 0.00000 0.00000 0.02247 0.00000 M= 0 0.01059 0.00000 0.00000 0.00000 -0.01059 M= 1 0.00000 -0.02247 0.00000 0.00000 0.00000 M= 2 0.04437 0.00000 0.01059 0.00000 0.00000 0 P TYPE LATTICE ASSUMED RELA-CALCULATION R-MT TIMES K-MAX IS 8.00 MAX L IS 10 MAX L IN NONSPHERICAL MATRIXELEMENTS: 4 NUMBER OF ATOMS IS 2 0.09072 0.00000 0.00000 0.00000 0.08094 0.00000 0.00000 0.00000 0.16551 11.02239 0.00000 0.00000 0.00000 12.35427 0.00000 0.00000 0.00000 6.04202 :E0_0001: E( 0)= 0.3310 APW+lo :E0_0001: E( 0)= -5.7640 E(BOTTOM)= -5.772 E(TOP)= -5.756 LOCAL ORBITAL :E1_0001: E( 1)= 0.4390 APW+lo :E1_0001: E( 1)= -3.2850 E(BOTTOM)= -3.309 E(TOP)= -3.261 LOCAL ORBITAL :E2_0001: E( 2)= 0.5080 APW+lo POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 -0.441732E+00 0.116130E+00 0.130482E+00 0.327911E+00 0.274017E-01 3 3 3 1 0.523002E+00 0.645253E-01 -0.988730E-01 -0.318136E+00 0.175630E-01 2 2 2 2 0.145953E+00 -0.123300E+00 -0.671934E+00 -0.528778E+00 0.109299E+01 0 0 0 3 0.703422E+00 0.682209E+00 -0.603865E-01 -0.286025E+00 0.516344E-02 0 0 0 4 0.805146E+00 0.115428E+01 -0.413861E-01 -0.258050E+00 0.193773E-02 0 0 0 5 0.888069E+00 0.165861E+01 -0.315777E-01 -0.239135E+00 0.965387E-03 0 0 0 6 0.961377E+00 0.220108E+01 -0.253486E-01 -0.224451E+00 0.548117E-03 0 0 0 7 0.102830E+01 0.278145E+01 -0.210114E-01 -0.212413E+00 0.337760E-03 0 0 0 8 0.109048E+01 0.339838E+01 -0.178190E-01 -0.202233E+00 0.220621E-03 0 0 0 9 0.114891E+01 0.405031E+01 -0.153772E-01 -0.193444E+00 0.150654E-03 0 0 0 10 0.120425E+01 0.473574E+01 -0.134549E-01 -0.185740E+00 0.106581E-03 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.196375E-01 -0.297346E-01 0.111313E-01 -0.124081E-01 0 2 0 1 -0.374492E-01 0.522595E-01 0.498684E-01 -0.420772E-01 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.87236 2.95328 0.00000 LO COEFFICIENT: l,A,B,C 0 0.04439 0.00000 0.99852 LO COEFFICIENT: l,A,B,C 1 0.81884 4.33138 0.00000 LO COEFFICIENT: l,A,B,C 1 0.07117 0.00000 0.99392 LO COEFFICIENT: l,A,B,C 2 0.97517 0.21182 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 = 103 :E0_0002: E( 0)= 0.3790 APW+lo :E0_0002: E( 0)= -0.0850 LOCAL ORBITAL :E1_0002: E( 1)= 0.4130 APW+lo :E1_0002: E( 1)= -6.5150 E(BOTTOM)= -6.537 E(TOP)= -6.493 LOCAL ORBITAL :E2_0002: E( 2)= 0.4760 APW+lo :E2_0002: E( 2)= -1.5040 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) DU/DE DU'/DE NORM-U' 0 0.354575E+00 -0.460328E+00 -0.162821E+00 -0.335948E+00 0.313915E-01 4 4 4 1 -0.526668E+00 0.141105E+00 0.112482E+00 0.338365E+00 0.146747E-01 3 3 3 2 0.623705E+00 0.468530E+00 0.343268E-01 -0.285418E+00 0.777795E-01 2 2 2 3 0.716285E+00 0.583687E+00 -0.931913E-01 -0.346883E+00 0.134355E-01 0 0 0 4 0.894644E+00 0.129393E+01 -0.448955E-01 -0.281851E+00 0.187166E-02 0 0 0 5 0.100395E+01 0.196976E+01 -0.323426E-01 -0.256751E+00 0.797711E-03 0 0 0 6 0.109521E+01 0.268025E+01 -0.253213E-01 -0.239149E+00 0.423517E-03 0 0 0 7 0.117641E+01 0.343276E+01 -0.207018E-01 -0.225351E+00 0.251549E-03 0 0 0 8 0.125079E+01 0.422826E+01 -0.174075E-01 -0.213972E+00 0.160621E-03 0 0 0 9 0.132007E+01 0.506604E+01 -0.149369E-01 -0.204299E+00 0.108045E-03 0 0 0 10 0.138530E+01 0.594489E+01 -0.130174E-01 -0.195907E+00 0.756428E-04 0 0 0 LOCAL ORBITAL POTENTIAL PARAMETERS L U(R) U'(R) NORM U1U2 NORM UE1U2 0 0.426538E+00 -0.300567E+00 0.996950E+00 -0.138265E-01 0 4 0 1 0.331955E-01 -0.641738E-01 0.215737E-01 -0.168577E-01 0 2 0 2 -0.902673E-01 0.173731E+00 0.391864E+00 -0.249501E+00 0 1 0 LO COEFFICIENT: l,A,B,C 0 0.93296 2.03171 0.00000 LO COEFFICIENT: l,A,B,C 0 5.46071 0.00000 -4.53942 LO COEFFICIENT: l,A,B,C 1 0.86982 4.07271 0.00000 LO COEFFICIENT: l,A,B,C 1 0.06282 0.00000 0.99667 LO COEFFICIENT: l,A,B,C 2 0.19361 -3.51780 0.00000 LO COEFFICIENT: l,A,B,C 2 0.13589 0.00000 0.93891 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 = 195 CPTIME ATPAR = 0.0 R-MT= 2.5000000 2.2700000 FRACTIONAL VOLUME WITHIN MT= 0.0795487 0.0595512 ONE/UNIT CELL VOLUME= 0.121541494E-02 LATTICE CONSTANTS ARE: 11.02239 12.35427 6.04202 alloc Warp 0.6 MB K= 0 0 0 IND= 1 1. WAVE= 0 0 0 TAUP= 1.00000 WARPING= -0.00507 K= 0 -1 0 IND= 2 1. WAVE= 0 -1 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 1 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 0 0 IND= 2 1. WAVE= -1 0 0 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 1 0 0 TAUP= 0.00000 WARPING= 0.00000 K= -1 -1 0 IND= 4 1. WAVE= -1 -1 0 TAUP= 1.00000 WARPING= -0.00436 2. WAVE= 1 1 0 TAUP= 1.00000 WARPING= -0.00436 3. WAVE= -1 1 0 TAUP= 1.00000 WARPING= -0.00436 4. WAVE= 1 -1 0 TAUP= 1.00000 WARPING= -0.00436 K= 0 -2 0 IND= 2 1. WAVE= 0 -2 0 TAUP= 1.00000 WARPING= -0.00701 2. WAVE= 0 2 0 TAUP= 1.00000 WARPING= -0.00701 K= 0 0 -1 IND= 2 1. WAVE= 0 0 -1 TAUP= 0.00000 WARPING= 0.00000 2. WAVE= 0 0 1 TAUP= 0.00000 WARPING= 0.00000 K= -2 0 0 IND= 2 1. WAVE= -2 0 0 TAUP= 1.00000 WARPING= 0.00901 2. WAVE= 2 0 0 TAUP= 1.00000 WARPING= 0.00901 K= 0 -1 -1 IND= 4 1. WAVE= 0 -1 -1 TAUP= 1.00000 WARPING= 0.00732 2. WAVE= 0 1 -1 TAUP= 1.00000 WARPING= 0.00732 3. WAVE= 0 1 1 TAUP= 1.00000 WARPING= 0.00732 4. WAVE= 0 -1 1 TAUP= 1.00000 WARPING= 0.00732 Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 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) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.00000 3566 MATRIX SIZE 714 WEIGHT= 1.00 PGR: EIGENVALUES ARE: -6.5140852 -6.5140852 -6.5140729 -6.5140729 -6.5120006 -6.5120006 -6.5116652 -6.5116652 -6.5045638 -6.5045638 -6.5045310 -6.5045310 -5.7619269 -5.7619269 -3.3037052 -3.3037052 -3.2772415 -3.2772415 -3.2565213 -3.2565213 -1.5161249 -1.5161249 -1.5103797 -1.5103797 -1.5084186 -1.5084186 -1.5052909 -1.5052909 -1.5031154 -1.5031154 -1.5030183 -1.5030183 -1.5015448 -1.5015448 -1.5015216 -1.5015216 -1.4988932 -1.4988932 -1.4969475 -1.4969475 -0.2129594 -0.2129594 -0.1565706 -0.1565706 0.3191955 0.3191955 0.3910097 0.3910097 0.4675036 0.4675036 0.4914348 0.4914348 0.5163033 0.5163033 0.5244589 0.5244589 0.5374884 0.5374884 0.6844270 0.6844270 0.8301446 0.8301446 0.9091854 0.9091854 0.9289668 0.9289668 1.1014091 1.1014091 1.1587691 1.1587691 1.2316471 1.2316471 1.3227693 1.3227693 1.4803434 1.4803434 1.5114405 1.5114405 1.6071941 1.6071941 1.6334651 1.6334651 1.6523532 1.6523532 1.6719931 1.6719931 1.7237335 1.7237335 1.7443703 1.7443703 1.8598302 1.8598302 1.9117305 1.9117305 1.9744832 1.9744832 1.9821056 1.9821056 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 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) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.02222 3567 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140797 -6.5140797 -6.5140728 -6.5140728 -6.5119998 -6.5119998 -6.5116646 -6.5116646 -6.5045626 -6.5045626 -6.5045309 -6.5045309 -5.7619266 -5.7619266 -3.3037107 -3.3037107 -3.2772408 -3.2772408 -3.2565207 -3.2565207 -1.5160856 -1.5160856 -1.5102526 -1.5102526 -1.5083990 -1.5083990 -1.5052888 -1.5052888 -1.5031077 -1.5031077 -1.5030024 -1.5030024 -1.5015563 -1.5015563 -1.5014891 -1.5014891 -1.4988821 -1.4988821 -1.4969450 -1.4969450 -0.2124874 -0.2124874 -0.1560383 -0.1560383 0.3195973 0.3195973 0.3909877 0.3909877 0.4676965 0.4676965 0.4906648 0.4906648 0.5147682 0.5147682 0.5270657 0.5270657 0.5373841 0.5373841 0.6845002 0.6845002 0.8301115 0.8301115 0.9042943 0.9042943 0.9213958 0.9213958 1.1026372 1.1026372 1.1673244 1.1673244 1.2322125 1.2322125 1.3270715 1.3270715 1.4780624 1.4780624 1.5043447 1.5043447 1.5898299 1.5898299 1.6338315 1.6338315 1.6562368 1.6562368 1.6821044 1.6821044 1.7161928 1.7161928 1.7546727 1.7546727 1.8671854 1.8671854 1.9149279 1.9149279 1.9763104 1.9763104 1.9825440 1.9825440 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 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) : 0.1 number of local orbitals, nlo (hamilt) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.04444 3568 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140813 -6.5140813 -6.5140745 -6.5140745 -6.5120006 -6.5120006 -6.5116647 -6.5116647 -6.5045596 -6.5045596 -6.5045322 -6.5045322 -5.7619256 -5.7619256 -3.3037282 -3.3037282 -3.2772395 -3.2772395 -3.2565185 -3.2565185 -1.5159929 -1.5159929 -1.5101271 -1.5101271 -1.5084876 -1.5084876 -1.5053652 -1.5053652 -1.5030803 -1.5030803 -1.5029897 -1.5029897 -1.5015766 -1.5015766 -1.5014552 -1.5014552 -1.4988713 -1.4988713 -1.4969513 -1.4969513 -0.2110727 -0.2110727 -0.1544422 -0.1544422 0.3207971 0.3207971 0.3908924 0.3908924 0.4682686 0.4682686 0.4885546 0.4885546 0.5125298 0.5125298 0.5322857 0.5322857 0.5370326 0.5370326 0.6847186 0.6847186 0.8298505 0.8298505 0.8908688 0.8908688 0.9015888 0.9015888 1.1056690 1.1056690 1.1899240 1.1899240 1.2339440 1.2339440 1.3389508 1.3389508 1.4704193 1.4704193 1.4868321 1.4868321 1.5633784 1.5633784 1.6314376 1.6314376 1.6420263 1.6420263 1.7041808 1.7041808 1.7156786 1.7156786 1.7767735 1.7767735 1.8864066 1.8864066 1.9218199 1.9218199 1.9820436 1.9820436 1.9837756 1.9837756 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 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) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1235.045 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.06667 3569 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140794 -6.5140794 -6.5140734 -6.5140734 -6.5120009 -6.5120009 -6.5116652 -6.5116652 -6.5045604 -6.5045604 -6.5045331 -6.5045331 -5.7619240 -5.7619240 -3.3037567 -3.3037567 -3.2772379 -3.2772379 -3.2565165 -3.2565165 -1.5157674 -1.5157674 -1.5098753 -1.5098753 -1.5085475 -1.5085475 -1.5054046 -1.5054046 -1.5031075 -1.5031075 -1.5029133 -1.5029133 -1.5016325 -1.5016325 -1.5015312 -1.5015312 -1.4988849 -1.4988849 -1.4969557 -1.4969557 -0.2087191 -0.2087191 -0.1517848 -0.1517848 0.3227743 0.3227743 0.3906357 0.3906357 0.4691943 0.4691943 0.4855969 0.4855969 0.5108694 0.5108694 0.5363495 0.5363495 0.5382644 0.5382644 0.6850597 0.6850597 0.8285687 0.8285687 0.8721876 0.8721876 0.8749048 0.8749048 1.1091939 1.1091939 1.2201825 1.2201825 1.2374922 1.2374922 1.3547873 1.3547873 1.4560713 1.4560713 1.4669141 1.4669141 1.5408478 1.5408478 1.6207540 1.6207540 1.6216406 1.6216406 1.6952442 1.6952442 1.7544800 1.7544800 1.8066682 1.8066682 1.9120932 1.9120932 1.9269968 1.9269968 1.9858422 1.9858422 1.9909728 1.9909728 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 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) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 98 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.08889 3570 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140867 -6.5140867 -6.5140848 -6.5140848 -6.5120003 -6.5120003 -6.5116657 -6.5116657 -6.5045599 -6.5045599 -6.5045334 -6.5045334 -5.7619218 -5.7619218 -3.3037972 -3.3037972 -3.2772344 -3.2772344 -3.2565134 -3.2565134 -1.5156094 -1.5156094 -1.5096250 -1.5096250 -1.5086517 -1.5086517 -1.5055172 -1.5055172 -1.5030945 -1.5030945 -1.5028528 -1.5028528 -1.5017581 -1.5017581 -1.5016707 -1.5016707 -1.4988674 -1.4988674 -1.4969558 -1.4969558 -0.2054327 -0.2054327 -0.1480698 -0.1480698 0.3254984 0.3254984 0.3900730 0.3900730 0.4704631 0.4704631 0.4823608 0.4823608 0.5097978 0.5097978 0.5351850 0.5351850 0.5442889 0.5442889 0.6855022 0.6855022 0.8228926 0.8228926 0.8455055 0.8455055 0.8542342 0.8542342 1.1121555 1.1121555 1.2381141 1.2381141 1.2574699 1.2574699 1.3649911 1.3649911 1.4364338 1.4364338 1.4563700 1.4563700 1.5222079 1.5222079 1.6010917 1.6010917 1.6020656 1.6020656 1.6914574 1.6914574 1.7945258 1.7945258 1.8414822 1.8414822 1.9270114 1.9270114 1.9381081 1.9381081 1.9896269 1.9896269 1.9985749 1.9985749 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 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) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3466.613 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.11111 3571 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140915 -6.5140915 -6.5140908 -6.5140908 -6.5120005 -6.5120005 -6.5116687 -6.5116687 -6.5045578 -6.5045578 -6.5045380 -6.5045380 -5.7619191 -5.7619191 -3.3038475 -3.3038475 -3.2772299 -3.2772299 -3.2565100 -3.2565100 -1.5153053 -1.5153053 -1.5092517 -1.5092517 -1.5087752 -1.5087752 -1.5056162 -1.5056162 -1.5030837 -1.5030837 -1.5027492 -1.5027492 -1.5019489 -1.5019489 -1.5017842 -1.5017842 -1.4988977 -1.4988977 -1.4969596 -1.4969596 -0.2012230 -0.2012230 -0.1433033 -0.1433033 0.3289216 0.3289216 0.3890102 0.3890102 0.4720270 0.4720270 0.4792661 0.4792661 0.5092155 0.5092155 0.5333251 0.5333251 0.5497746 0.5497746 0.6859939 0.6859939 0.8063356 0.8063356 0.8160743 0.8160743 0.8456788 0.8456788 1.1139279 1.1139279 1.2432752 1.2432752 1.2879426 1.2879426 1.3571968 1.3571968 1.4179244 1.4179244 1.4680626 1.4680626 1.5033602 1.5033602 1.5761258 1.5761258 1.5880277 1.5880277 1.6913752 1.6913752 1.8345996 1.8345996 1.8772445 1.8772445 1.9219248 1.9219248 1.9534313 1.9534313 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 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) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.13333 3572 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5140998 -6.5140998 -6.5140963 -6.5140963 -6.5119991 -6.5119991 -6.5116687 -6.5116687 -6.5045551 -6.5045551 -6.5045384 -6.5045384 -5.7619157 -5.7619157 -3.3039063 -3.3039063 -3.2772245 -3.2772245 -3.2565052 -3.2565052 -1.5149944 -1.5149944 -1.5089123 -1.5089123 -1.5088286 -1.5088286 -1.5057489 -1.5057489 -1.5030676 -1.5030676 -1.5026391 -1.5026391 -1.5020580 -1.5020580 -1.5019081 -1.5019081 -1.4988743 -1.4988743 -1.4969558 -1.4969558 -0.1961025 -0.1961025 -0.1374933 -0.1374933 0.3329737 0.3329737 0.3872192 0.3872192 0.4738310 0.4738310 0.4765418 0.4765418 0.5091196 0.5091196 0.5304460 0.5304460 0.5540374 0.5540374 0.6864337 0.6864337 0.7828246 0.7828246 0.7885167 0.7885167 0.8443738 0.8443738 1.1140798 1.1140798 1.2483272 1.2483272 1.3043025 1.3043025 1.3360809 1.3360809 1.4121642 1.4121642 1.4829832 1.4829832 1.4958147 1.4958147 1.5504375 1.5504375 1.5812352 1.5812352 1.6933607 1.6933607 1.8732428 1.8732428 1.8925853 1.8925853 1.9299781 1.9299781 1.9491985 1.9491985 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 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) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.15556 3573 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141093 -6.5141093 -6.5141041 -6.5141041 -6.5119970 -6.5119970 -6.5116660 -6.5116660 -6.5045498 -6.5045498 -6.5045347 -6.5045347 -5.7619120 -5.7619120 -3.3039728 -3.3039728 -3.2772179 -3.2772179 -3.2564984 -3.2564984 -1.5146227 -1.5146227 -1.5091205 -1.5091205 -1.5083261 -1.5083261 -1.5058914 -1.5058914 -1.5030132 -1.5030132 -1.5025284 -1.5025284 -1.5021674 -1.5021674 -1.5019577 -1.5019577 -1.4987776 -1.4987776 -1.4969534 -1.4969534 -0.1900889 -0.1900889 -0.1306510 -0.1306510 0.3375538 0.3375538 0.3844504 0.3844504 0.4742504 0.4742504 0.4757907 0.4757907 0.5095787 0.5095787 0.5261412 0.5261412 0.5562265 0.5562265 0.6866125 0.6866125 0.7587959 0.7587959 0.7644979 0.7644979 0.8454843 0.8454843 1.1121410 1.1121410 1.2527901 1.2527901 1.2979829 1.2979829 1.3113162 1.3113162 1.4189658 1.4189658 1.4715546 1.4715546 1.5085992 1.5085992 1.5470927 1.5470927 1.5805028 1.5805028 1.6967998 1.6967998 1.8754759 1.8754759 1.9054807 1.9054807 1.9355762 1.9355762 1.9592231 1.9592231 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 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) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.17778 3574 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141197 -6.5141197 -6.5141118 -6.5141118 -6.5119985 -6.5119985 -6.5116666 -6.5116666 -6.5045515 -6.5045515 -6.5045358 -6.5045358 -5.7619079 -5.7619079 -3.3040469 -3.3040469 -3.2772114 -3.2772114 -3.2564935 -3.2564935 -1.5142570 -1.5142570 -1.5092999 -1.5092999 -1.5078353 -1.5078353 -1.5060429 -1.5060429 -1.5030820 -1.5030820 -1.5025057 -1.5025057 -1.5023163 -1.5023163 -1.5019999 -1.5019999 -1.4987670 -1.4987670 -1.4969543 -1.4969543 -0.1832057 -0.1832057 -0.1227913 -0.1227913 0.3425051 0.3425051 0.3804522 0.3804522 0.4723067 0.4723067 0.4777525 0.4777525 0.5106888 0.5106888 0.5199946 0.5199946 0.5554219 0.5554219 0.6859774 0.6859774 0.7373586 0.7373586 0.7455715 0.7455715 0.8476160 0.8476160 1.1075069 1.1075069 1.2517850 1.2517850 1.2836335 1.2836335 1.2871888 1.2871888 1.4060068 1.4060068 1.4853256 1.4853256 1.4932536 1.4932536 1.5837226 1.5837226 1.5839630 1.5839630 1.7015504 1.7015504 1.8509415 1.8509415 1.8999521 1.8999521 1.9495049 1.9495049 1.9779074 1.9779074 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 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) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1198.021 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.20000 3575 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141296 -6.5141296 -6.5141235 -6.5141235 -6.5119967 -6.5119967 -6.5116651 -6.5116651 -6.5045478 -6.5045478 -6.5045359 -6.5045359 -5.7619034 -5.7619034 -3.3041260 -3.3041260 -3.2772040 -3.2772040 -3.2564870 -3.2564870 -1.5138706 -1.5138706 -1.5095012 -1.5095012 -1.5073734 -1.5073734 -1.5061447 -1.5061447 -1.5031465 -1.5031465 -1.5026482 -1.5026482 -1.5023660 -1.5023660 -1.5018798 -1.5018798 -1.4987394 -1.4987394 -1.4969242 -1.4969242 -0.1754830 -0.1754830 -0.1139328 -0.1139328 0.3476031 0.3476031 0.3749800 0.3749800 0.4705115 0.4705115 0.4794310 0.4794310 0.5118011 0.5118011 0.5125446 0.5125446 0.5510746 0.5510746 0.6834262 0.6834262 0.7210700 0.7210700 0.7329328 0.7329328 0.8503511 0.8503511 1.0995525 1.0995525 1.2346861 1.2346861 1.2655778 1.2655778 1.2811238 1.2811238 1.3799382 1.3799382 1.4589327 1.4589327 1.5328388 1.5328388 1.5909712 1.5909712 1.6249185 1.6249185 1.7085978 1.7085978 1.8246848 1.8246848 1.8747434 1.8747434 1.9747865 1.9747865 1.9868982 1.9868982 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 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) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 94 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11729.861 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 1171.325 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.22222 3576 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141355 -6.5141355 -6.5141325 -6.5141325 -6.5119885 -6.5119885 -6.5116629 -6.5116629 -6.5045438 -6.5045438 -6.5045333 -6.5045333 -5.7618985 -5.7618985 -3.3042068 -3.3042068 -3.2771953 -3.2771953 -3.2564797 -3.2564797 -1.5134187 -1.5134187 -1.5096593 -1.5096593 -1.5069519 -1.5069519 -1.5061845 -1.5061845 -1.5031706 -1.5031706 -1.5027961 -1.5027961 -1.5023980 -1.5023980 -1.5016599 -1.5016599 -1.4986933 -1.4986933 -1.4968708 -1.4968708 -0.1669600 -0.1669600 -0.1041009 -0.1041009 0.3524792 0.3524792 0.3678103 0.3678103 0.4686105 0.4686105 0.4798838 0.4798838 0.5023049 0.5023049 0.5149689 0.5149689 0.5436901 0.5436901 0.6777896 0.6777896 0.7119791 0.7119791 0.7269093 0.7269093 0.8534931 0.8534931 1.0879114 1.0879114 1.2085207 1.2085207 1.2472303 1.2472303 1.2863778 1.2863778 1.3519424 1.3519424 1.4340065 1.4340065 1.5733311 1.5733311 1.6041030 1.6041030 1.6609850 1.6609850 1.7214426 1.7214426 1.7998779 1.7998779 1.8477524 1.8477524 1.9931383 1.9931383 1.9953942 1.9953942 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 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) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5864.930 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7037.916 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.010 1146.403 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.24444 3577 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141472 -6.5141472 -6.5141408 -6.5141408 -6.5119873 -6.5119873 -6.5116628 -6.5116628 -6.5045404 -6.5045404 -6.5045339 -6.5045339 -5.7618938 -5.7618938 -3.3042912 -3.3042912 -3.2771876 -3.2771876 -3.2564728 -3.2564728 -1.5130344 -1.5130344 -1.5098630 -1.5098630 -1.5067977 -1.5067977 -1.5059354 -1.5059354 -1.5032847 -1.5032847 -1.5029895 -1.5029895 -1.5024149 -1.5024149 -1.5014300 -1.5014300 -1.4986664 -1.4986664 -1.4968729 -1.4968729 -0.1576907 -0.1576907 -0.0933311 -0.0933311 0.3565152 0.3565152 0.3587199 0.3587199 0.4663286 0.4663286 0.4759071 0.4759071 0.4951302 0.4951302 0.5166943 0.5166943 0.5357797 0.5357797 0.6704729 0.6704729 0.7089944 0.7089944 0.7267763 0.7267763 0.8568730 0.8568730 1.0728272 1.0728272 1.1806075 1.1806075 1.2318404 1.2318404 1.2901620 1.2901620 1.3275480 1.3275480 1.4117431 1.4117431 1.5976946 1.5976946 1.6359020 1.6359020 1.6810033 1.6810033 1.7413997 1.7413997 1.7857684 1.7857684 1.8214358 1.8214358 1.9986562 1.9986562 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 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) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.26667 3578 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141602 -6.5141602 -6.5141496 -6.5141496 -6.5119863 -6.5119863 -6.5116731 -6.5116731 -6.5045450 -6.5045450 -6.5045388 -6.5045388 -5.7618891 -5.7618891 -3.3043762 -3.3043762 -3.2771812 -3.2771812 -3.2564664 -3.2564664 -1.5127904 -1.5127904 -1.5100732 -1.5100732 -1.5069209 -1.5069209 -1.5054671 -1.5054671 -1.5034378 -1.5034378 -1.5032023 -1.5032023 -1.5024287 -1.5024287 -1.5012364 -1.5012364 -1.4986509 -1.4986509 -1.4969859 -1.4969859 -0.1477433 -0.1477433 -0.0816686 -0.0816686 0.3475712 0.3475712 0.3586589 0.3586589 0.4634770 0.4634770 0.4655322 0.4655322 0.4935750 0.4935750 0.5135568 0.5135568 0.5331897 0.5331897 0.6641070 0.6641070 0.7092620 0.7092620 0.7312532 0.7312532 0.8602631 0.8602631 1.0552432 1.0552432 1.1529014 1.1529014 1.2182605 1.2182605 1.2782837 1.2782837 1.3203696 1.3203696 1.3931654 1.3931654 1.6109101 1.6109101 1.6775025 1.6775025 1.6831143 1.6831143 1.7424923 1.7424923 1.7987141 1.7987141 1.8100244 1.8100244 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 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) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7279.887 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.010 1147.041 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.28889 3579 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141695 -6.5141695 -6.5141530 -6.5141530 -6.5119897 -6.5119897 -6.5116729 -6.5116729 -6.5045414 -6.5045414 -6.5045414 -6.5045414 -5.7618844 -5.7618844 -3.3044598 -3.3044598 -3.2771735 -3.2771735 -3.2564599 -3.2564599 -1.5124480 -1.5124480 -1.5102965 -1.5102965 -1.5070375 -1.5070375 -1.5048791 -1.5048791 -1.5035575 -1.5035575 -1.5033909 -1.5033909 -1.5024232 -1.5024232 -1.5009919 -1.5009919 -1.4986250 -1.4986250 -1.4970373 -1.4970373 -0.1372074 -0.1372074 -0.0691744 -0.0691744 0.3343784 0.3343784 0.3572510 0.3572510 0.4540906 0.4540906 0.4599700 0.4599700 0.4945563 0.4945563 0.5058103 0.5058103 0.5370399 0.5370399 0.6597333 0.6597333 0.7111874 0.7111874 0.7390441 0.7390441 0.8633554 0.8633554 1.0365449 1.0365449 1.1261702 1.1261702 1.2049957 1.2049957 1.2530855 1.2530855 1.3281658 1.3281658 1.3792037 1.3792037 1.6228092 1.6228092 1.6709338 1.6709338 1.7086064 1.7086064 1.7383172 1.7383172 1.7897431 1.7897431 1.8553324 1.8553324 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 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) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.140 3408.676 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.31111 3580 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141804 -6.5141804 -6.5141589 -6.5141589 -6.5119865 -6.5119865 -6.5116712 -6.5116712 -6.5045419 -6.5045419 -6.5045359 -6.5045359 -5.7618799 -5.7618799 -3.3045408 -3.3045408 -3.2771659 -3.2771659 -3.2564531 -3.2564531 -1.5121579 -1.5121579 -1.5104261 -1.5104261 -1.5071845 -1.5071845 -1.5044803 -1.5044803 -1.5035405 -1.5035405 -1.5035244 -1.5035244 -1.5023274 -1.5023274 -1.5007191 -1.5007191 -1.4985610 -1.4985610 -1.4970384 -1.4970384 -0.1262035 -0.1262035 -0.0559350 -0.0559350 0.3193714 0.3193714 0.3504584 0.3504584 0.4460184 0.4460184 0.4558782 0.4558782 0.4961156 0.4961156 0.4980973 0.4980973 0.5433802 0.5433802 0.6572527 0.6572527 0.7141855 0.7141855 0.7491026 0.7491026 0.8656063 0.8656063 1.0182847 1.0182847 1.1008802 1.1008802 1.1908326 1.1908326 1.2256822 1.2256822 1.3398586 1.3398586 1.3703777 1.3703777 1.6343952 1.6343952 1.6498698 1.6498698 1.7096395 1.7096395 1.7398367 1.7398367 1.8126877 1.8126877 1.9048195 1.9048195 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 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) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.33333 3581 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141906 -6.5141906 -6.5141670 -6.5141670 -6.5119856 -6.5119856 -6.5116713 -6.5116713 -6.5045425 -6.5045425 -6.5045327 -6.5045327 -5.7618756 -5.7618756 -3.3046173 -3.3046173 -3.2771588 -3.2771588 -3.2564468 -3.2564468 -1.5119175 -1.5119175 -1.5105725 -1.5105725 -1.5073468 -1.5073468 -1.5043899 -1.5043899 -1.5037208 -1.5037208 -1.5032648 -1.5032648 -1.5022621 -1.5022621 -1.5004452 -1.5004452 -1.4985404 -1.4985404 -1.4970413 -1.4970413 -0.1148917 -0.1148917 -0.0420710 -0.0420710 0.3030245 0.3030245 0.3377804 0.3377804 0.4429428 0.4429428 0.4514879 0.4514879 0.4918631 0.4918631 0.4976886 0.4976886 0.5507107 0.5507107 0.6562499 0.6562499 0.7180708 0.7180708 0.7605915 0.7605915 0.8662023 0.8662023 1.0020947 1.0020947 1.0773791 1.0773791 1.1752137 1.1752137 1.1985502 1.1985502 1.3530983 1.3530983 1.3666850 1.3666850 1.6254151 1.6254151 1.6443683 1.6443683 1.6943881 1.6943881 1.7444432 1.7444432 1.8541085 1.8541085 1.9541433 1.9541433 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 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) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5965.183 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.010 1134.225 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.35556 3582 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5141999 -6.5141999 -6.5141744 -6.5141744 -6.5119846 -6.5119846 -6.5116712 -6.5116712 -6.5045429 -6.5045429 -6.5045296 -6.5045296 -5.7618717 -5.7618717 -3.3046879 -3.3046879 -3.2771523 -3.2771523 -3.2564410 -3.2564410 -1.5117432 -1.5117432 -1.5106687 -1.5106687 -1.5074950 -1.5074950 -1.5044549 -1.5044549 -1.5038856 -1.5038856 -1.5028970 -1.5028970 -1.5021738 -1.5021738 -1.5001795 -1.5001795 -1.4985196 -1.4985196 -1.4970407 -1.4970407 -0.1034840 -0.1034840 -0.0277551 -0.0277551 0.2859963 0.2859963 0.3207430 0.3207430 0.4440159 0.4440159 0.4471797 0.4471797 0.4871442 0.4871442 0.4990661 0.4990661 0.5584457 0.5584457 0.6562782 0.6562782 0.7228219 0.7228219 0.7728615 0.7728615 0.8641095 0.8641095 0.9896162 0.9896162 1.0560538 1.0560538 1.1582853 1.1582853 1.1724124 1.1724124 1.3672951 1.3672951 1.3676668 1.3676668 1.6001146 1.6001146 1.6462787 1.6462787 1.6834158 1.6834158 1.7503159 1.7503159 1.8990387 1.8990387 1.9936790 1.9936790 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 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) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11531.614 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5765.807 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3843.871 Mflops Seclr4(Backtransform (CPU)) : 0.010 1108.809 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.37778 3583 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142023 -6.5142023 -6.5141757 -6.5141757 -6.5119777 -6.5119777 -6.5116706 -6.5116706 -6.5045421 -6.5045421 -6.5045235 -6.5045235 -5.7618680 -5.7618680 -3.3047500 -3.3047500 -3.2771456 -3.2771456 -3.2564354 -3.2564354 -1.5116183 -1.5116183 -1.5106264 -1.5106264 -1.5076115 -1.5076115 -1.5045563 -1.5045563 -1.5040152 -1.5040152 -1.5024657 -1.5024657 -1.5019881 -1.5019881 -1.4998860 -1.4998860 -1.4984924 -1.4984924 -1.4970091 -1.4970091 -0.0922612 -0.0922612 -0.0132410 -0.0132410 0.2690487 0.2690487 0.3015393 0.3015393 0.4432768 0.4432768 0.4475461 0.4475461 0.4836388 0.4836388 0.5001478 0.5001478 0.5661703 0.5661703 0.6569625 0.6569625 0.7284793 0.7284793 0.7853120 0.7853120 0.8584834 0.8584834 0.9821200 0.9821200 1.0372993 1.0372993 1.1406046 1.1406046 1.1477225 1.1477225 1.3726259 1.3726259 1.3821538 1.3821538 1.5750216 1.5750216 1.6327056 1.6327056 1.6875997 1.6875997 1.7566578 1.7566578 1.9428599 1.9428599 1.9935000 1.9935000 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 702 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 702 128 allocate hpanel 0.7 MB dimensions 702 128 allocate spanelus 0.7 MB dimensions 702 128 allocate slen 0.7 MB dimensions 702 128 allocate x2 0.7 MB dimensions 702 128 allocate legendre 8.9 MB dimensions 702 13 128 allocate al,bl (row) 0.2 MB dimensions 702 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 702 4 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) 98 allocate YL 0.7 MB dimensions 15 702 4 allocate phsc 0.0 MB dimensions 702 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 92 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5765.807 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 6918.968 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.120 3843.871 Mflops Seclr4(Backtransform (CPU)) : 0.010 1133.449 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.40000 3584 MATRIX SIZE 702 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142097 -6.5142097 -6.5141815 -6.5141815 -6.5119769 -6.5119769 -6.5116701 -6.5116701 -6.5045421 -6.5045421 -6.5045208 -6.5045208 -5.7618649 -5.7618649 -3.3048048 -3.3048048 -3.2771405 -3.2771405 -3.2564308 -3.2564308 -1.5115997 -1.5115997 -1.5105992 -1.5105992 -1.5077222 -1.5077222 -1.5046592 -1.5046592 -1.5041394 -1.5041394 -1.5022968 -1.5022968 -1.5017504 -1.5017504 -1.4996650 -1.4996650 -1.4984724 -1.4984724 -1.4970038 -1.4970038 -0.0815956 -0.0815956 0.0010909 0.0010909 0.2529868 0.2529868 0.2819963 0.2819963 0.4399605 0.4399605 0.4521526 0.4521526 0.4810412 0.4810412 0.5008761 0.5008761 0.5734922 0.5734922 0.6579535 0.6579535 0.7350844 0.7350844 0.7973149 0.7973149 0.8493192 0.8493192 0.9798709 0.9798709 1.0215233 1.0215233 1.1228441 1.1228441 1.1249343 1.1249343 1.3807955 1.3807955 1.3973777 1.3973777 1.5506199 1.5506199 1.6128643 1.6128643 1.6984824 1.6984824 1.7629517 1.7629517 1.9702919 1.9702919 1.9862827 1.9862827 1.9949147 1.9949147 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 706 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 706 128 allocate hpanel 0.7 MB dimensions 706 128 allocate spanelus 0.7 MB dimensions 706 128 allocate slen 0.7 MB dimensions 706 128 allocate x2 0.7 MB dimensions 706 128 allocate legendre 9.0 MB dimensions 706 13 128 allocate al,bl (row) 0.2 MB dimensions 706 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 706 4 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) 98 allocate YL 0.7 MB dimensions 15 706 4 allocate phsc 0.0 MB dimensions 706 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.010 11729.861 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 5864.930 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3609.188 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.42222 3585 MATRIX SIZE 706 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142234 -6.5142234 -6.5141864 -6.5141864 -6.5119761 -6.5119761 -6.5116734 -6.5116734 -6.5045437 -6.5045437 -6.5045183 -6.5045183 -5.7618624 -5.7618624 -3.3048503 -3.3048503 -3.2771364 -3.2771364 -3.2564271 -3.2564271 -1.5116418 -1.5116418 -1.5105610 -1.5105610 -1.5079050 -1.5079050 -1.5048175 -1.5048175 -1.5042404 -1.5042404 -1.5022230 -1.5022230 -1.5014934 -1.5014934 -1.4995283 -1.4995283 -1.4984529 -1.4984529 -1.4969956 -1.4969956 -0.0719568 -0.0719568 0.0146679 0.0146679 0.2386395 0.2386395 0.2635722 0.2635722 0.4373064 0.4373064 0.4569004 0.4569004 0.4791358 0.4791358 0.5012537 0.5012537 0.5800199 0.5800199 0.6590174 0.6590174 0.7426302 0.7426302 0.8081921 0.8081921 0.8376257 0.8376257 0.9819759 0.9819759 1.0091096 1.0091096 1.1046409 1.1046409 1.1057884 1.1057884 1.3915322 1.3915322 1.4125294 1.4125294 1.5272772 1.5272772 1.5925385 1.5925385 1.7103346 1.7103346 1.7687715 1.7687715 1.9532869 1.9532869 1.9861140 1.9861140 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 710 allocate HS 3.8 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 710 128 allocate hpanel 0.7 MB dimensions 710 128 allocate spanelus 0.7 MB dimensions 710 128 allocate slen 0.7 MB dimensions 710 128 allocate x2 0.7 MB dimensions 710 128 allocate legendre 9.0 MB dimensions 710 13 128 allocate al,bl (row) 0.2 MB dimensions 710 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 710 4 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) 98 allocate YL 0.7 MB dimensions 15 710 4 allocate phsc 0.0 MB dimensions 710 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 5965.183 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.050 7158.220 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3670.882 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.44444 3586 MATRIX SIZE 710 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142312 -6.5142312 -6.5141904 -6.5141904 -6.5119785 -6.5119785 -6.5116739 -6.5116739 -6.5045459 -6.5045459 -6.5045199 -6.5045199 -5.7618605 -5.7618605 -3.3048849 -3.3048849 -3.2771337 -3.2771337 -3.2564241 -3.2564241 -1.5117253 -1.5117253 -1.5105094 -1.5105094 -1.5079728 -1.5079728 -1.5049443 -1.5049443 -1.5043247 -1.5043247 -1.5022306 -1.5022306 -1.5012668 -1.5012668 -1.4993828 -1.4993828 -1.4984462 -1.4984462 -1.4970725 -1.4970725 -0.0639107 -0.0639107 0.0266410 0.0266410 0.2268430 0.2268430 0.2476351 0.2476351 0.4353373 0.4353373 0.4611197 0.4611197 0.4777893 0.4777893 0.5013282 0.5013282 0.5853664 0.5853664 0.6599654 0.6599654 0.7509442 0.7509442 0.8172115 0.8172115 0.8249219 0.8249219 0.9868525 0.9868525 1.0002882 1.0002882 1.0876673 1.0876673 1.0903806 1.0903806 1.4041929 1.4041929 1.4268929 1.4268929 1.5053772 1.5053772 1.5739842 1.5739842 1.7212513 1.7212513 1.7737388 1.7737388 1.9375414 1.9375414 1.9780285 1.9780285 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 714 allocate HS 3.9 MB allocate Z 5.4 MB allocate spanel 0.7 MB dimensions 714 128 allocate hpanel 0.7 MB dimensions 714 128 allocate spanelus 0.7 MB dimensions 714 128 allocate slen 0.7 MB dimensions 714 128 allocate x2 0.7 MB dimensions 714 128 allocate legendre 9.1 MB dimensions 714 13 128 allocate al,bl (row) 0.2 MB dimensions 714 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 714 4 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) 98 allocate YL 0.7 MB dimensions 15 714 4 allocate phsc 0.0 MB dimensions 714 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6066.572 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6066.572 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3733.275 Mflops Seclr4(Backtransform (CPU)) : 0.000 TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.46667 3587 MATRIX SIZE 714 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142347 -6.5142347 -6.5141952 -6.5141952 -6.5119844 -6.5119844 -6.5116737 -6.5116737 -6.5045464 -6.5045464 -6.5045239 -6.5045239 -5.7618592 -5.7618592 -3.3049089 -3.3049089 -3.2771317 -3.2771317 -3.2564231 -3.2564231 -1.5117872 -1.5117872 -1.5104855 -1.5104855 -1.5080228 -1.5080228 -1.5050065 -1.5050065 -1.5044266 -1.5044266 -1.5022474 -1.5022474 -1.5011454 -1.5011454 -1.4992831 -1.4992831 -1.4984413 -1.4984413 -1.4971466 -1.4971466 -0.0580685 -0.0580685 0.0358392 0.0358392 0.2184016 0.2184016 0.2356568 0.2356568 0.4340350 0.4340350 0.4642871 0.4642871 0.4769248 0.4769248 0.5012386 0.5012386 0.5891691 0.5891691 0.6606689 0.6606689 0.7593611 0.7593611 0.8129755 0.8129755 0.8236822 0.8236822 0.9925374 0.9925374 0.9949413 0.9949413 1.0751279 1.0751279 1.0779707 1.0779707 1.4177619 1.4177619 1.4390665 1.4390665 1.4857288 1.4857288 1.5589168 1.5589168 1.7297353 1.7297353 1.7772951 1.7772951 1.9257462 1.9257462 1.9719697 1.9719697 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** Matrix size 722 allocate HS 4.0 MB allocate Z 5.5 MB allocate spanel 0.7 MB dimensions 722 128 allocate hpanel 0.7 MB dimensions 722 128 allocate spanelus 0.7 MB dimensions 722 128 allocate slen 0.7 MB dimensions 722 128 allocate x2 0.7 MB dimensions 722 128 allocate legendre 9.2 MB dimensions 722 13 128 allocate al,bl (row) 0.2 MB dimensions 722 11 allocate al,bl (col) 0.0 MB dimensions 128 11 allocate YL 0.7 MB dimensions 15 722 4 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) 98 allocate YL 0.7 MB dimensions 15 722 4 allocate phsc 0.0 MB dimensions 722 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 Time for setup (horb) : 0.0 Time for pwpw (horb) : 0.0 Time for pwlo (horb) : 0.0 Time for lolo (horb) : 0.0 90 Eigenvalues computed Seclr4(Cholesky complete (CPU)) : 0.020 6272.784 Mflops Seclr4(Transform to eig.problem (CPU)) : 0.060 6272.784 Mflops Seclr4(Compute eigenvalues (CPU)) : 0.130 3860.175 Mflops Seclr4(Backtransform (CPU)) : 0.010 1172.889 Mflops TIME HAMILT (CPU) = 0.1, HNS = 0.1, HORB = 0.0, DIAG = 0.2 K= 0.50000 0.50000 0.48889 3588 MATRIX SIZE 722 WEIGHT= 2.00 PGR: EIGENVALUES ARE: -6.5142410 -6.5142410 -6.5142011 -6.5142011 -6.5119871 -6.5119871 -6.5116801 -6.5116801 -6.5045485 -6.5045485 -6.5045267 -6.5045267 -5.7618586 -5.7618586 -3.3049218 -3.3049218 -3.2771313 -3.2771313 -3.2564225 -3.2564225 -1.5118286 -1.5118286 -1.5104777 -1.5104777 -1.5081598 -1.5081598 -1.5050486 -1.5050486 -1.5045098 -1.5045098 -1.5022746 -1.5022746 -1.5010849 -1.5010849 -1.4992562 -1.4992562 -1.4985227 -1.4985227 -1.4971662 -1.4971662 -0.0549808 -0.0549808 0.0409266 0.0409266 0.2139846 0.2139846 0.2291410 0.2291410 0.4333808 0.4333808 0.4659892 0.4659892 0.4764977 0.4764977 0.5011322 0.5011322 0.5911476 0.5911476 0.6610380 0.6610380 0.7657676 0.7657676 0.8046341 0.8046341 0.8270557 0.8270557 0.9925571 0.9925571 0.9965620 0.9965620 1.0683543 1.0683543 1.0706707 1.0706707 1.4292402 1.4292402 1.4465039 1.4465039 1.4712330 1.4712330 1.5499757 1.5499757 1.7344452 1.7344452 1.7791887 1.7791887 1.9193725 1.9193725 1.9687540 1.9687540 0 EIGENVALUES BELOW THE ENERGY -11.00000 ******************************************************** NUMBER OF K-POINTS: 23 ===> TOTAL CPU TIME: 0.5 (INIT = 0.1 + K-POINTS = 0.4) > SUM OF WALL CLOCK TIMES: 0.5 (INIT = 0.1 + K-POINTS = 0.4) Maximum WALL clock time: 10.4705529212952 Maximum CPU time: 9.96000000000000